From 2695495552959ce5df5099541f94710be04d4e23 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 22 Apr 2021 17:50:06 -0400 Subject: [PATCH 001/125] Avoid double free in Kokkos pair styles --- src/KOKKOS/pair_coul_cut_kokkos.cpp | 4 +++- src/KOKKOS/pair_coul_debye_kokkos.cpp | 4 +++- src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp | 1 + src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp | 3 +++ src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp | 3 +++ src/KOKKOS/pair_lj_expand_kokkos.cpp | 3 +++ 6 files changed, 16 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index ff4028a792..2dcd8a5532 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -46,8 +46,10 @@ PairCoulCutKokkos::PairCoulCutKokkos(LAMMPS *lmp) : PairCoulCut(lmp) template PairCoulCutKokkos::~PairCoulCutKokkos() { - if (allocated) + if (allocated) { memoryKK->destroy_kokkos(k_cutsq, cutsq); + cleanup_copy(); + } } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index e380a874ff..280c447210 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -56,8 +56,10 @@ PairCoulDebyeKokkos::PairCoulDebyeKokkos(LAMMPS *lmp):PairCoulDebye( template PairCoulDebyeKokkos::~PairCoulDebyeKokkos() { - if (allocated) + if (allocated) { memoryKK->destroy_kokkos(k_cutsq, cutsq); + cleanup_copy(); + } } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index 636a72b5e1..9ffd42c1f3 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -58,6 +58,7 @@ PairLJCutCoulCutKokkos::~PairLJCutCoulCutKokkos() memoryKK->destroy_kokkos(k_cutsq, cutsq); memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq); memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq); + cleanup_copy(); } } diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index 8b4e189442..5c808e3eb9 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -63,6 +63,9 @@ PairLJCutCoulDebyeKokkos::~PairLJCutCoulDebyeKokkos() memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq); memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq); } + if (allocated) { + cleanup_copy(); + } } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index cbeb0ab70a..22412392e7 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -73,6 +73,9 @@ PairLJCutCoulDSFKokkos::~PairLJCutCoulDSFKokkos() memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq); //memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq); } + if (allocated) { + cleanup_copy(); + } } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index d351f2d5fc..5906096aa1 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -60,6 +60,9 @@ PairLJExpandKokkos::~PairLJExpandKokkos() memory->sfree(cutsq); cutsq = nullptr; } + if (allocated) { + cleanup_copy(); + } } /* ---------------------------------------------------------------------- */ From 980244dd0c44aadd3342e26fc933a4df008882bb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Apr 2021 22:14:00 -0400 Subject: [PATCH 002/125] add protection comments --- src/ASPHERE/compute_erotate_asphere.h | 4 ++-- src/ASPHERE/compute_temp_asphere.h | 4 ++-- src/ASPHERE/fix_nph_asphere.h | 4 ++-- src/ASPHERE/fix_npt_asphere.h | 4 ++-- src/ASPHERE/fix_nve_asphere.h | 4 ++-- src/ASPHERE/fix_nve_asphere_noforce.h | 4 ++-- src/ASPHERE/fix_nve_line.h | 4 ++-- src/ASPHERE/fix_nve_tri.h | 4 ++-- src/ASPHERE/fix_nvt_asphere.h | 4 ++-- src/ASPHERE/pair_gayberne.h | 4 ++-- src/ASPHERE/pair_line_lj.h | 4 ++-- src/ASPHERE/pair_resquared.h | 4 ++-- src/ASPHERE/pair_tri_lj.h | 4 ++-- src/BODY/body_nparticle.h | 4 ++-- src/BODY/body_rounded_polygon.h | 4 ++-- src/BODY/body_rounded_polyhedron.h | 4 ++-- src/BODY/compute_body_local.h | 4 ++-- src/BODY/compute_temp_body.h | 4 ++-- src/BODY/fix_nph_body.h | 4 ++-- src/BODY/fix_npt_body.h | 4 ++-- src/BODY/fix_nve_body.h | 4 ++-- src/BODY/fix_nvt_body.h | 4 ++-- src/BODY/fix_wall_body_polygon.h | 4 ++-- src/BODY/fix_wall_body_polyhedron.h | 4 ++-- src/BODY/pair_body_nparticle.h | 4 ++-- src/BODY/pair_body_rounded_polygon.h | 4 ++-- src/BODY/pair_body_rounded_polyhedron.h | 4 ++-- src/CLASS2/angle_class2.h | 4 ++-- src/CLASS2/bond_class2.h | 4 ++-- src/CLASS2/dihedral_class2.h | 4 ++-- src/CLASS2/improper_class2.h | 4 ++-- src/CLASS2/pair_lj_class2.h | 4 ++-- src/CLASS2/pair_lj_class2_coul_cut.h | 4 ++-- src/CLASS2/pair_lj_class2_coul_long.h | 4 ++-- src/COLLOID/fix_wall_colloid.h | 4 ++-- src/COLLOID/pair_brownian.h | 4 ++-- src/COLLOID/pair_brownian_poly.h | 4 ++-- src/COLLOID/pair_colloid.h | 4 ++-- src/COLLOID/pair_lubricate.h | 4 ++-- src/COLLOID/pair_lubricateU.h | 4 ++-- src/COLLOID/pair_lubricateU_poly.h | 4 ++-- src/COLLOID/pair_lubricate_poly.h | 4 ++-- src/COLLOID/pair_yukawa_colloid.h | 4 ++-- src/COMPRESS/dump_atom_gz.h | 4 ++-- src/COMPRESS/dump_atom_zstd.h | 4 ++-- src/COMPRESS/dump_cfg_gz.h | 4 ++-- src/COMPRESS/dump_cfg_zstd.h | 4 ++-- src/COMPRESS/dump_custom_gz.h | 4 ++-- src/COMPRESS/dump_custom_zstd.h | 4 ++-- src/COMPRESS/dump_local_gz.h | 4 ++-- src/COMPRESS/dump_local_zstd.h | 4 ++-- src/COMPRESS/dump_xyz_gz.h | 4 ++-- src/COMPRESS/dump_xyz_zstd.h | 4 ++-- src/CORESHELL/compute_temp_cs.h | 4 ++-- src/CORESHELL/pair_born_coul_dsf_cs.h | 4 ++-- src/CORESHELL/pair_born_coul_long_cs.h | 4 ++-- src/CORESHELL/pair_born_coul_wolf_cs.h | 4 ++-- src/CORESHELL/pair_buck_coul_long_cs.h | 4 ++-- src/CORESHELL/pair_coul_long_cs.h | 4 ++-- src/CORESHELL/pair_coul_wolf_cs.h | 4 ++-- src/CORESHELL/pair_lj_class2_coul_long_cs.h | 4 ++-- src/CORESHELL/pair_lj_cut_coul_long_cs.h | 4 ++-- src/DIPOLE/atom_vec_dipole.h | 4 ++-- src/DIPOLE/pair_lj_cut_dipole_cut.h | 4 ++-- src/DIPOLE/pair_lj_cut_dipole_long.h | 4 ++-- src/DIPOLE/pair_lj_long_dipole_long.h | 4 ++-- src/GPU/fix_gpu.h | 4 ++-- src/GPU/fix_npt_gpu.h | 4 ++-- src/GPU/fix_nve_asphere_gpu.h | 4 ++-- src/GPU/fix_nve_gpu.h | 4 ++-- src/GPU/fix_nvt_gpu.h | 4 ++-- src/GPU/pair_beck_gpu.h | 4 ++-- src/GPU/pair_born_coul_long_cs_gpu.h | 4 ++-- src/GPU/pair_born_coul_long_gpu.h | 4 ++-- src/GPU/pair_born_coul_wolf_cs_gpu.h | 4 ++-- src/GPU/pair_born_coul_wolf_gpu.h | 4 ++-- src/GPU/pair_born_gpu.h | 4 ++-- src/GPU/pair_buck_coul_cut_gpu.h | 4 ++-- src/GPU/pair_buck_coul_long_gpu.h | 4 ++-- src/GPU/pair_buck_gpu.h | 4 ++-- src/GPU/pair_colloid_gpu.h | 4 ++-- src/GPU/pair_coul_cut_gpu.h | 4 ++-- src/GPU/pair_coul_debye_gpu.h | 4 ++-- src/GPU/pair_coul_dsf_gpu.h | 4 ++-- src/GPU/pair_coul_long_cs_gpu.h | 4 ++-- src/GPU/pair_coul_long_gpu.h | 4 ++-- src/GPU/pair_dpd_gpu.h | 4 ++-- src/GPU/pair_dpd_tstat_gpu.h | 4 ++-- src/GPU/pair_eam_alloy_gpu.h | 4 ++-- src/GPU/pair_eam_fs_gpu.h | 4 ++-- src/GPU/pair_eam_gpu.h | 4 ++-- src/GPU/pair_gauss_gpu.h | 4 ++-- src/GPU/pair_gayberne_gpu.h | 4 ++-- src/GPU/pair_lj96_cut_gpu.h | 4 ++-- src/GPU/pair_lj_charmm_coul_charmm_gpu.h | 4 ++-- src/GPU/pair_lj_charmm_coul_long_gpu.h | 4 ++-- src/GPU/pair_lj_class2_coul_long_gpu.h | 4 ++-- src/GPU/pair_lj_class2_gpu.h | 4 ++-- src/GPU/pair_lj_cubic_gpu.h | 4 ++-- src/GPU/pair_lj_cut_coul_cut_gpu.h | 4 ++-- src/GPU/pair_lj_cut_coul_debye_gpu.h | 4 ++-- src/GPU/pair_lj_cut_coul_dsf_gpu.h | 4 ++-- src/GPU/pair_lj_cut_coul_long_gpu.h | 4 ++-- src/GPU/pair_lj_cut_coul_msm_gpu.h | 4 ++-- src/GPU/pair_lj_cut_dipole_cut_gpu.h | 4 ++-- src/GPU/pair_lj_cut_dipole_long_gpu.h | 4 ++-- src/GPU/pair_lj_cut_gpu.h | 4 ++-- src/GPU/pair_lj_cut_tip4p_long_gpu.h | 4 ++-- src/GPU/pair_lj_expand_coul_long_gpu.h | 4 ++-- src/GPU/pair_lj_expand_gpu.h | 4 ++-- src/GPU/pair_lj_gromacs_gpu.h | 4 ++-- src/GPU/pair_lj_sdk_coul_long_gpu.h | 4 ++-- src/GPU/pair_lj_sdk_gpu.h | 4 ++-- src/GPU/pair_lj_sf_dipole_sf_gpu.h | 4 ++-- src/GPU/pair_mie_cut_gpu.h | 4 ++-- src/GPU/pair_morse_gpu.h | 4 ++-- src/GPU/pair_resquared_gpu.h | 4 ++-- src/GPU/pair_soft_gpu.h | 4 ++-- src/GPU/pair_sw_gpu.h | 4 ++-- src/GPU/pair_table_gpu.h | 4 ++-- src/GPU/pair_tersoff_gpu.h | 4 ++-- src/GPU/pair_tersoff_mod_gpu.h | 4 ++-- src/GPU/pair_tersoff_zbl_gpu.h | 4 ++-- src/GPU/pair_ufm_gpu.h | 4 ++-- src/GPU/pair_vashishta_gpu.h | 4 ++-- src/GPU/pair_yukawa_colloid_gpu.h | 4 ++-- src/GPU/pair_yukawa_gpu.h | 4 ++-- src/GPU/pair_zbl_gpu.h | 4 ++-- src/GPU/pppm_gpu.h | 4 ++-- src/GRANULAR/fix_freeze.h | 4 ++-- src/GRANULAR/fix_pour.h | 4 ++-- src/GRANULAR/fix_wall_gran.h | 4 ++-- src/GRANULAR/fix_wall_gran_region.h | 4 ++-- src/GRANULAR/pair_gran_hertz_history.h | 4 ++-- src/GRANULAR/pair_gran_hooke.h | 4 ++-- src/GRANULAR/pair_gran_hooke_history.h | 4 ++-- src/GRANULAR/pair_granular.h | 4 ++-- src/KIM/fix_store_kim.h | 4 ++-- src/KIM/kim_command.h | 4 ++-- src/KIM/pair_kim.h | 4 ++-- src/KOKKOS/angle_charmm_kokkos.h | 4 ++-- src/KOKKOS/angle_class2_kokkos.h | 4 ++-- src/KOKKOS/angle_cosine_kokkos.h | 4 ++-- src/KOKKOS/angle_harmonic_kokkos.h | 4 ++-- src/KOKKOS/atom_vec_angle_kokkos.h | 4 ++-- src/KOKKOS/atom_vec_atomic_kokkos.h | 4 ++-- src/KOKKOS/atom_vec_bond_kokkos.h | 4 ++-- src/KOKKOS/atom_vec_charge_kokkos.h | 4 ++-- src/KOKKOS/atom_vec_dpd_kokkos.h | 4 ++-- src/KOKKOS/atom_vec_full_kokkos.h | 4 ++-- src/KOKKOS/atom_vec_hybrid_kokkos.h | 4 ++-- src/KOKKOS/atom_vec_molecular_kokkos.h | 4 ++-- src/KOKKOS/atom_vec_sphere_kokkos.h | 4 ++-- src/KOKKOS/atom_vec_spin_kokkos.h | 4 ++-- src/KOKKOS/bond_class2_kokkos.h | 4 ++-- src/KOKKOS/bond_fene_kokkos.h | 4 ++-- src/KOKKOS/bond_harmonic_kokkos.h | 4 ++-- src/KOKKOS/compute_coord_atom_kokkos.h | 4 ++-- src/KOKKOS/compute_orientorder_atom_kokkos.h | 4 ++-- src/KOKKOS/compute_temp_kokkos.h | 4 ++-- src/KOKKOS/dihedral_charmm_kokkos.h | 4 ++-- src/KOKKOS/dihedral_class2_kokkos.h | 4 ++-- src/KOKKOS/dihedral_harmonic_kokkos.h | 4 ++-- src/KOKKOS/dihedral_opls_kokkos.h | 4 ++-- src/KOKKOS/fix_deform_kokkos.h | 4 ++-- src/KOKKOS/fix_dpd_energy_kokkos.h | 4 ++-- src/KOKKOS/fix_enforce2d_kokkos.h | 4 ++-- src/KOKKOS/fix_eos_table_rx_kokkos.h | 4 ++-- src/KOKKOS/fix_freeze_kokkos.h | 4 ++-- src/KOKKOS/fix_gravity_kokkos.h | 4 ++-- src/KOKKOS/fix_langevin_kokkos.h | 4 ++-- src/KOKKOS/fix_minimize_kokkos.h | 4 ++-- src/KOKKOS/fix_momentum_kokkos.h | 4 ++-- src/KOKKOS/fix_neigh_history_kokkos.h | 4 ++-- src/KOKKOS/fix_nph_kokkos.h | 4 ++-- src/KOKKOS/fix_npt_kokkos.h | 4 ++-- src/KOKKOS/fix_nve_kokkos.h | 4 ++-- src/KOKKOS/fix_nve_sphere_kokkos.h | 4 ++-- src/KOKKOS/fix_nvt_kokkos.h | 4 ++-- src/KOKKOS/fix_property_atom_kokkos.h | 4 ++-- src/KOKKOS/fix_qeq_reax_kokkos.h | 4 ++-- src/KOKKOS/fix_reaxc_bonds_kokkos.h | 4 ++-- src/KOKKOS/fix_reaxc_species_kokkos.h | 4 ++-- src/KOKKOS/fix_rx_kokkos.h | 4 ++-- src/KOKKOS/fix_setforce_kokkos.h | 4 ++-- src/KOKKOS/fix_shake_kokkos.h | 4 ++-- src/KOKKOS/fix_shardlow_kokkos.h | 4 ++-- src/KOKKOS/fix_wall_lj93_kokkos.h | 4 ++-- src/KOKKOS/fix_wall_reflect_kokkos.h | 4 ++-- src/KOKKOS/improper_class2_kokkos.h | 4 ++-- src/KOKKOS/improper_harmonic_kokkos.h | 4 ++-- src/KOKKOS/min_cg_kokkos.h | 4 ++-- src/KOKKOS/pair_buck_coul_cut_kokkos.h | 4 ++-- src/KOKKOS/pair_buck_coul_long_kokkos.h | 4 ++-- src/KOKKOS/pair_buck_kokkos.h | 4 ++-- src/KOKKOS/pair_coul_cut_kokkos.h | 4 ++-- src/KOKKOS/pair_coul_debye_kokkos.h | 4 ++-- src/KOKKOS/pair_coul_dsf_kokkos.h | 4 ++-- src/KOKKOS/pair_coul_long_kokkos.h | 4 ++-- src/KOKKOS/pair_coul_wolf_kokkos.h | 4 ++-- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 4 ++-- src/KOKKOS/pair_eam_alloy_kokkos.h | 4 ++-- src/KOKKOS/pair_eam_fs_kokkos.h | 4 ++-- src/KOKKOS/pair_eam_kokkos.h | 4 ++-- src/KOKKOS/pair_exp6_rx_kokkos.h | 4 ++-- src/KOKKOS/pair_gran_hooke_history_kokkos.h | 4 ++-- src/KOKKOS/pair_hybrid_kokkos.h | 4 ++-- src/KOKKOS/pair_hybrid_overlay_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_class2_coul_long_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_class2_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_cut_coul_long_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_cut_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_expand_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_gromacs_kokkos.h | 4 ++-- src/KOKKOS/pair_lj_sdk_kokkos.h | 4 ++-- src/KOKKOS/pair_morse_kokkos.h | 4 ++-- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 4 ++-- src/KOKKOS/pair_reaxc_kokkos.h | 4 ++-- src/KOKKOS/pair_snap_kokkos.h | 4 ++-- src/KOKKOS/pair_sw_kokkos.h | 4 ++-- src/KOKKOS/pair_table_kokkos.h | 4 ++-- src/KOKKOS/pair_table_rx_kokkos.h | 4 ++-- src/KOKKOS/pair_tersoff_kokkos.h | 4 ++-- src/KOKKOS/pair_tersoff_mod_kokkos.h | 4 ++-- src/KOKKOS/pair_tersoff_zbl_kokkos.h | 4 ++-- src/KOKKOS/pair_vashishta_kokkos.h | 4 ++-- src/KOKKOS/pair_yukawa_kokkos.h | 4 ++-- src/KOKKOS/pair_zbl_kokkos.h | 4 ++-- src/KOKKOS/pppm_kokkos.h | 4 ++-- src/KOKKOS/region_block_kokkos.h | 4 ++-- src/KOKKOS/verlet_kokkos.h | 4 ++-- src/KSPACE/ewald.h | 4 ++-- src/KSPACE/ewald_dipole.h | 4 ++-- src/KSPACE/ewald_dipole_spin.h | 4 ++-- src/KSPACE/ewald_disp.h | 4 ++-- src/KSPACE/fix_tune_kspace.h | 4 ++-- src/KSPACE/msm.h | 4 ++-- src/KSPACE/msm_cg.h | 4 ++-- src/KSPACE/pair_born_coul_long.h | 4 ++-- src/KSPACE/pair_born_coul_msm.h | 4 ++-- src/KSPACE/pair_buck_coul_long.h | 4 ++-- src/KSPACE/pair_buck_coul_msm.h | 4 ++-- src/KSPACE/pair_buck_long_coul_long.h | 4 ++-- src/KSPACE/pair_coul_long.h | 4 ++-- src/KSPACE/pair_coul_msm.h | 4 ++-- src/KSPACE/pair_lj_charmm_coul_long.h | 4 ++-- src/KSPACE/pair_lj_charmm_coul_msm.h | 4 ++-- src/KSPACE/pair_lj_charmmfsw_coul_long.h | 4 ++-- src/KSPACE/pair_lj_cut_coul_long.h | 4 ++-- src/KSPACE/pair_lj_cut_coul_msm.h | 4 ++-- src/KSPACE/pair_lj_cut_tip4p_long.h | 4 ++-- src/KSPACE/pair_lj_long_coul_long.h | 4 ++-- src/KSPACE/pair_lj_long_tip4p_long.h | 4 ++-- src/KSPACE/pair_tip4p_long.h | 4 ++-- src/KSPACE/pppm.h | 4 ++-- src/KSPACE/pppm_cg.h | 4 ++-- src/KSPACE/pppm_dipole.h | 4 ++-- src/KSPACE/pppm_dipole_spin.h | 4 ++-- src/KSPACE/pppm_disp.h | 4 ++-- src/KSPACE/pppm_disp_tip4p.h | 4 ++-- src/KSPACE/pppm_stagger.h | 4 ++-- src/KSPACE/pppm_tip4p.h | 4 ++-- src/LATTE/fix_latte.h | 4 ++-- src/MANYBODY/fix_qeq_comb.h | 4 ++-- src/MANYBODY/pair_adp.h | 4 ++-- src/MANYBODY/pair_airebo.h | 4 ++-- src/MANYBODY/pair_airebo_morse.h | 4 ++-- src/MANYBODY/pair_atm.h | 4 ++-- src/MANYBODY/pair_bop.h | 4 ++-- src/MANYBODY/pair_comb.h | 4 ++-- src/MANYBODY/pair_comb3.h | 4 ++-- src/MANYBODY/pair_eam.h | 4 ++-- src/MANYBODY/pair_eam_alloy.h | 4 ++-- src/MANYBODY/pair_eam_cd.h | 4 ++-- src/MANYBODY/pair_eam_fs.h | 4 ++-- src/MANYBODY/pair_eam_he.h | 4 ++-- src/MANYBODY/pair_eim.h | 4 ++-- src/MANYBODY/pair_gw.h | 4 ++-- src/MANYBODY/pair_gw_zbl.h | 4 ++-- src/MANYBODY/pair_lcbop.h | 4 ++-- src/MANYBODY/pair_nb3b_harmonic.h | 4 ++-- src/MANYBODY/pair_polymorphic.h | 4 ++-- src/MANYBODY/pair_rebo.h | 4 ++-- src/MANYBODY/pair_sw.h | 4 ++-- src/MANYBODY/pair_tersoff.h | 4 ++-- src/MANYBODY/pair_tersoff_mod.h | 4 ++-- src/MANYBODY/pair_tersoff_mod_c.h | 4 ++-- src/MANYBODY/pair_tersoff_zbl.h | 4 ++-- src/MANYBODY/pair_vashishta.h | 4 ++-- src/MANYBODY/pair_vashishta_table.h | 4 ++-- src/MC/fix_atom_swap.h | 4 ++-- src/MC/fix_bond_break.h | 4 ++-- src/MC/fix_bond_create.h | 4 ++-- src/MC/fix_bond_create_angle.h | 4 ++-- src/MC/fix_bond_swap.h | 4 ++-- src/MC/fix_charge_regulation.h | 4 ++-- src/MC/fix_gcmc.h | 4 ++-- src/MC/fix_tfmc.h | 4 ++-- src/MC/fix_widom.h | 4 ++-- src/MC/pair_dsmc.h | 4 ++-- src/MESSAGE/fix_client_md.h | 4 ++-- src/MESSAGE/message.h | 4 ++-- src/MESSAGE/server.h | 4 ++-- src/MISC/compute_msd_nongauss.h | 4 ++-- src/MISC/compute_ti.h | 4 ++-- src/MISC/dump_xtc.h | 4 ++-- src/MISC/fix_deposit.h | 4 ++-- src/MISC/fix_efield.h | 4 ++-- src/MISC/fix_evaporate.h | 4 ++-- src/MISC/fix_gld.h | 4 ++-- src/MISC/fix_oneway.h | 4 ++-- src/MISC/fix_orient_bcc.h | 4 ++-- src/MISC/fix_orient_fcc.h | 4 ++-- src/MISC/fix_thermal_conductivity.h | 4 ++-- src/MISC/fix_ttm.h | 4 ++-- src/MISC/fix_viscosity.h | 4 ++-- src/MISC/pair_nm_cut.h | 4 ++-- src/MISC/pair_nm_cut_coul_cut.h | 5 ++--- src/MISC/pair_nm_cut_coul_long.h | 4 ++-- src/MLIAP/compute_mliap.h | 4 ++-- src/MLIAP/pair_mliap.h | 4 ++-- src/MOLECULE/angle_charmm.h | 4 ++-- src/MOLECULE/angle_cosine.h | 4 ++-- src/MOLECULE/angle_cosine_delta.h | 4 ++-- src/MOLECULE/angle_cosine_periodic.h | 4 ++-- src/MOLECULE/angle_cosine_squared.h | 4 ++-- src/MOLECULE/angle_harmonic.h | 4 ++-- src/MOLECULE/angle_table.h | 4 ++-- src/MOLECULE/atom_vec_angle.h | 4 ++-- src/MOLECULE/atom_vec_bond.h | 4 ++-- src/MOLECULE/atom_vec_full.h | 4 ++-- src/MOLECULE/atom_vec_molecular.h | 4 ++-- src/MOLECULE/atom_vec_template.h | 4 ++-- src/MOLECULE/bond_fene.h | 4 ++-- src/MOLECULE/bond_fene_expand.h | 4 ++-- src/MOLECULE/bond_gromos.h | 4 ++-- src/MOLECULE/bond_harmonic.h | 4 ++-- src/MOLECULE/bond_morse.h | 4 ++-- src/MOLECULE/bond_nonlinear.h | 4 ++-- src/MOLECULE/bond_quartic.h | 4 ++-- src/MOLECULE/bond_table.h | 4 ++-- src/MOLECULE/dihedral_charmm.h | 4 ++-- src/MOLECULE/dihedral_charmmfsw.h | 4 ++-- src/MOLECULE/dihedral_harmonic.h | 4 ++-- src/MOLECULE/dihedral_helix.h | 4 ++-- src/MOLECULE/dihedral_multi_harmonic.h | 4 ++-- src/MOLECULE/dihedral_opls.h | 4 ++-- src/MOLECULE/fix_cmap.h | 4 ++-- src/MOLECULE/improper_cvff.h | 4 ++-- src/MOLECULE/improper_harmonic.h | 4 ++-- src/MOLECULE/improper_umbrella.h | 4 ++-- src/MOLECULE/pair_hbond_dreiding_lj.h | 4 ++-- src/MOLECULE/pair_hbond_dreiding_morse.h | 4 ++-- src/MOLECULE/pair_lj_charmm_coul_charmm.h | 4 ++-- src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h | 4 ++-- src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h | 4 ++-- src/MOLECULE/pair_lj_cut_tip4p_cut.h | 4 ++-- src/MOLECULE/pair_tip4p_cut.h | 4 ++-- src/MPIIO/dump_atom_mpiio.h | 4 ++-- src/MPIIO/dump_cfg_mpiio.h | 4 ++-- src/MPIIO/dump_custom_mpiio.h | 4 ++-- src/MPIIO/dump_xyz_mpiio.h | 4 ++-- src/MSCG/fix_mscg.h | 4 ++-- src/OPT/pair_eam_alloy_opt.h | 4 ++-- src/OPT/pair_eam_fs_opt.h | 4 ++-- src/OPT/pair_eam_opt.h | 4 ++-- src/OPT/pair_lj_charmm_coul_long_opt.h | 4 ++-- src/OPT/pair_lj_cut_coul_long_opt.h | 4 ++-- src/OPT/pair_lj_cut_opt.h | 4 ++-- src/OPT/pair_lj_cut_tip4p_long_opt.h | 4 ++-- src/OPT/pair_lj_long_coul_long_opt.h | 4 ++-- src/OPT/pair_morse_opt.h | 4 ++-- src/OPT/pair_ufm_opt.h | 4 ++-- src/PERI/atom_vec_peri.h | 4 ++-- src/PERI/compute_damage_atom.h | 4 ++-- src/PERI/compute_dilatation_atom.h | 4 ++-- src/PERI/compute_plasticity_atom.h | 4 ++-- src/PERI/fix_peri_neigh.h | 4 ++-- src/PERI/pair_peri_eps.h | 4 ++-- src/PERI/pair_peri_lps.h | 4 ++-- src/PERI/pair_peri_pmb.h | 4 ++-- src/PERI/pair_peri_ves.h | 4 ++-- src/PLUGIN/plugin.h | 4 ++-- src/POEMS/fix_poems.h | 4 ++-- src/PYTHON/fix_python_invoke.h | 4 ++-- src/PYTHON/fix_python_move.h | 4 ++-- src/PYTHON/pair_python.h | 4 ++-- src/QEQ/fix_qeq_dynamic.h | 4 ++-- src/QEQ/fix_qeq_fire.h | 4 ++-- src/QEQ/fix_qeq_point.h | 4 ++-- src/QEQ/fix_qeq_shielded.h | 4 ++-- src/QEQ/fix_qeq_slater.h | 4 ++-- src/REPLICA/compute_event_displace.h | 4 ++-- src/REPLICA/fix_event_hyper.h | 4 ++-- src/REPLICA/fix_event_prd.h | 4 ++-- src/REPLICA/fix_event_tad.h | 4 ++-- src/REPLICA/fix_hyper_global.h | 4 ++-- src/REPLICA/fix_hyper_local.h | 4 ++-- src/REPLICA/fix_neb.h | 4 ++-- src/REPLICA/hyper.h | 4 ++-- src/REPLICA/neb.h | 4 ++-- src/REPLICA/prd.h | 4 ++-- src/REPLICA/tad.h | 4 ++-- src/REPLICA/temper.h | 4 ++-- src/REPLICA/verlet_split.h | 4 ++-- src/RIGID/compute_erotate_rigid.h | 4 ++-- src/RIGID/compute_ke_rigid.h | 4 ++-- src/RIGID/compute_rigid_local.h | 4 ++-- src/RIGID/fix_ehex.h | 4 ++-- src/RIGID/fix_rattle.h | 4 ++-- src/RIGID/fix_rigid.h | 4 ++-- src/RIGID/fix_rigid_nph.h | 4 ++-- src/RIGID/fix_rigid_nph_small.h | 4 ++-- src/RIGID/fix_rigid_npt.h | 4 ++-- src/RIGID/fix_rigid_npt_small.h | 4 ++-- src/RIGID/fix_rigid_nve.h | 4 ++-- src/RIGID/fix_rigid_nve_small.h | 4 ++-- src/RIGID/fix_rigid_nvt.h | 4 ++-- src/RIGID/fix_rigid_nvt_small.h | 4 ++-- src/RIGID/fix_rigid_small.h | 4 ++-- src/RIGID/fix_shake.h | 4 ++-- src/SHOCK/fix_append_atoms.h | 4 ++-- src/SHOCK/fix_msst.h | 4 ++-- src/SHOCK/fix_nphug.h | 4 ++-- src/SHOCK/fix_wall_piston.h | 4 ++-- src/SNAP/compute_sna_atom.h | 4 ++-- src/SNAP/compute_snad_atom.h | 4 ++-- src/SNAP/compute_snap.h | 4 ++-- src/SNAP/compute_snav_atom.h | 4 ++-- src/SNAP/pair_snap.h | 4 ++-- src/SPIN/atom_vec_spin.h | 4 ++-- src/SPIN/compute_spin.h | 4 ++-- src/SPIN/fix_langevin_spin.h | 4 ++-- src/SPIN/fix_neb_spin.h | 4 ++-- src/SPIN/fix_nve_spin.h | 4 ++-- src/SPIN/fix_precession_spin.h | 4 ++-- src/SPIN/fix_setforce_spin.h | 4 ++-- src/SPIN/min_spin.h | 4 ++-- src/SPIN/min_spin_cg.h | 4 ++-- src/SPIN/min_spin_lbfgs.h | 4 ++-- src/SPIN/neb_spin.h | 4 ++-- src/SPIN/pair_spin_dipole_cut.h | 4 ++-- src/SPIN/pair_spin_dipole_long.h | 4 ++-- src/SPIN/pair_spin_dmi.h | 4 ++-- src/SPIN/pair_spin_exchange.h | 4 ++-- src/SPIN/pair_spin_exchange_biquadratic.h | 4 ++-- src/SPIN/pair_spin_magelec.h | 4 ++-- src/SPIN/pair_spin_neel.h | 4 ++-- src/SRD/fix_srd.h | 4 ++-- src/SRD/fix_wall_srd.h | 4 ++-- src/USER-ADIOS/reader_adios.h | 4 ++-- src/USER-ATC/fix_atc.h | 4 ++-- src/USER-AWPMD/atom_vec_wavepacket.h | 4 ++-- src/USER-AWPMD/fix_nve_awpmd.h | 4 ++-- src/USER-AWPMD/pair_awpmd_cut.h | 4 ++-- src/USER-BOCS/compute_pressure_bocs.h | 4 ++-- src/USER-BOCS/fix_bocs.h | 4 ++-- src/USER-CGDNA/bond_oxdna2_fene.h | 4 ++-- src/USER-CGDNA/bond_oxdna_fene.h | 4 ++-- src/USER-CGDNA/bond_oxrna2_fene.h | 4 ++-- src/USER-CGDNA/fix_nve_dot.h | 4 ++-- src/USER-CGDNA/fix_nve_dotc_langevin.h | 4 ++-- src/USER-CGDNA/pair_oxdna2_coaxstk.h | 4 ++-- src/USER-CGDNA/pair_oxdna2_dh.h | 4 ++-- src/USER-CGDNA/pair_oxdna2_excv.h | 4 ++-- src/USER-CGDNA/pair_oxdna_coaxstk.h | 4 ++-- src/USER-CGDNA/pair_oxdna_excv.h | 4 ++-- src/USER-CGDNA/pair_oxdna_hbond.h | 4 ++-- src/USER-CGDNA/pair_oxdna_stk.h | 4 ++-- src/USER-CGDNA/pair_oxdna_xstk.h | 4 ++-- src/USER-CGDNA/pair_oxrna2_dh.h | 4 ++-- src/USER-CGDNA/pair_oxrna2_excv.h | 4 ++-- src/USER-CGDNA/pair_oxrna2_hbond.h | 4 ++-- src/USER-CGDNA/pair_oxrna2_stk.h | 4 ++-- src/USER-CGDNA/pair_oxrna2_xstk.h | 4 ++-- src/USER-CGSDK/angle_sdk.h | 4 ++-- src/USER-CGSDK/pair_lj_sdk.h | 4 ++-- src/USER-CGSDK/pair_lj_sdk_coul_long.h | 4 ++-- src/USER-CGSDK/pair_lj_sdk_coul_msm.h | 4 ++-- src/USER-COLVARS/fix_colvars.h | 4 ++-- src/USER-COLVARS/group_ndx.h | 4 ++-- src/USER-COLVARS/ndx_group.h | 4 ++-- src/USER-DIFFRACTION/compute_saed.h | 4 ++-- src/USER-DIFFRACTION/compute_xrd.h | 4 ++-- src/USER-DIFFRACTION/fix_saed_vtk.h | 4 ++-- src/USER-DPD/atom_vec_dpd.h | 4 ++-- src/USER-DPD/compute_dpd.h | 4 ++-- src/USER-DPD/compute_dpd_atom.h | 4 ++-- src/USER-DPD/fix_dpd_energy.h | 4 ++-- src/USER-DPD/fix_eos_cv.h | 4 ++-- src/USER-DPD/fix_eos_table.h | 4 ++-- src/USER-DPD/fix_eos_table_rx.h | 4 ++-- src/USER-DPD/fix_rx.h | 4 ++-- src/USER-DPD/fix_shardlow.h | 4 ++-- src/USER-DPD/pair_dpd_fdt.h | 4 ++-- src/USER-DPD/pair_dpd_fdt_energy.h | 4 ++-- src/USER-DPD/pair_exp6_rx.h | 4 ++-- src/USER-DPD/pair_multi_lucy.h | 4 ++-- src/USER-DPD/pair_multi_lucy_rx.h | 4 ++-- src/USER-DPD/pair_table_rx.h | 4 ++-- src/USER-DRUDE/compute_temp_drude.h | 4 ++-- src/USER-DRUDE/fix_drude.h | 4 ++-- src/USER-DRUDE/fix_drude_transform.h | 4 ++-- src/USER-DRUDE/fix_langevin_drude.h | 4 ++-- src/USER-DRUDE/fix_tgnpt_drude.h | 4 ++-- src/USER-DRUDE/fix_tgnvt_drude.h | 4 ++-- src/USER-DRUDE/pair_coul_tt.h | 4 ++-- src/USER-DRUDE/pair_lj_cut_thole_long.h | 4 ++-- src/USER-DRUDE/pair_thole.h | 4 ++-- src/USER-EFF/atom_vec_electron.h | 4 ++-- src/USER-EFF/compute_ke_atom_eff.h | 4 ++-- src/USER-EFF/compute_ke_eff.h | 4 ++-- src/USER-EFF/compute_temp_deform_eff.h | 4 ++-- src/USER-EFF/compute_temp_eff.h | 4 ++-- src/USER-EFF/compute_temp_region_eff.h | 4 ++-- src/USER-EFF/fix_langevin_eff.h | 4 ++-- src/USER-EFF/fix_nph_eff.h | 4 ++-- src/USER-EFF/fix_npt_eff.h | 4 ++-- src/USER-EFF/fix_nve_eff.h | 4 ++-- src/USER-EFF/fix_nvt_eff.h | 4 ++-- src/USER-EFF/fix_nvt_sllod_eff.h | 4 ++-- src/USER-EFF/fix_temp_rescale_eff.h | 4 ++-- src/USER-EFF/pair_eff_cut.h | 4 ++-- src/USER-FEP/compute_fep.h | 4 ++-- src/USER-FEP/fix_adapt_fep.h | 4 ++-- src/USER-FEP/pair_coul_cut_soft.h | 4 ++-- src/USER-FEP/pair_coul_long_soft.h | 4 ++-- src/USER-FEP/pair_lj_charmm_coul_long_soft.h | 4 ++-- src/USER-FEP/pair_lj_class2_coul_cut_soft.h | 4 ++-- src/USER-FEP/pair_lj_class2_coul_long_soft.h | 4 ++-- src/USER-FEP/pair_lj_class2_soft.h | 4 ++-- src/USER-FEP/pair_lj_cut_coul_cut_soft.h | 4 ++-- src/USER-FEP/pair_lj_cut_coul_long_soft.h | 4 ++-- src/USER-FEP/pair_lj_cut_soft.h | 4 ++-- src/USER-FEP/pair_lj_cut_tip4p_long_soft.h | 4 ++-- src/USER-FEP/pair_morse_soft.h | 4 ++-- src/USER-FEP/pair_tip4p_long_soft.h | 4 ++-- src/USER-H5MD/dump_h5md.h | 4 ++-- src/USER-INTEL/angle_charmm_intel.h | 4 ++-- src/USER-INTEL/angle_harmonic_intel.h | 4 ++-- src/USER-INTEL/bond_fene_intel.h | 4 ++-- src/USER-INTEL/bond_harmonic_intel.h | 4 ++-- src/USER-INTEL/dihedral_charmm_intel.h | 4 ++-- src/USER-INTEL/dihedral_fourier_intel.h | 4 ++-- src/USER-INTEL/dihedral_harmonic_intel.h | 4 ++-- src/USER-INTEL/dihedral_opls_intel.h | 4 ++-- src/USER-INTEL/fix_intel.h | 4 ++-- src/USER-INTEL/fix_npt_intel.h | 4 ++-- src/USER-INTEL/fix_nve_asphere_intel.h | 4 ++-- src/USER-INTEL/fix_nve_intel.h | 4 ++-- src/USER-INTEL/fix_nvt_intel.h | 4 ++-- src/USER-INTEL/fix_nvt_sllod_intel.h | 4 ++-- src/USER-INTEL/improper_cvff_intel.h | 4 ++-- src/USER-INTEL/improper_harmonic_intel.h | 4 ++-- src/USER-INTEL/pair_airebo_intel.h | 4 ++-- src/USER-INTEL/pair_airebo_morse_intel.h | 4 ++-- src/USER-INTEL/pair_buck_coul_cut_intel.h | 4 ++-- src/USER-INTEL/pair_buck_coul_long_intel.h | 4 ++-- src/USER-INTEL/pair_buck_intel.h | 4 ++-- src/USER-INTEL/pair_dpd_intel.h | 4 ++-- src/USER-INTEL/pair_eam_alloy_intel.h | 4 ++-- src/USER-INTEL/pair_eam_fs_intel.h | 4 ++-- src/USER-INTEL/pair_eam_intel.h | 4 ++-- src/USER-INTEL/pair_gayberne_intel.h | 4 ++-- src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h | 4 ++-- src/USER-INTEL/pair_lj_charmm_coul_long_intel.h | 4 ++-- src/USER-INTEL/pair_lj_cut_coul_long_intel.h | 4 ++-- src/USER-INTEL/pair_lj_cut_intel.h | 4 ++-- src/USER-INTEL/pair_lj_long_coul_long_intel.h | 4 ++-- src/USER-INTEL/pair_rebo_intel.h | 4 ++-- src/USER-INTEL/pair_sw_intel.h | 4 ++-- src/USER-INTEL/pair_tersoff_intel.h | 4 ++-- src/USER-INTEL/pppm_disp_intel.h | 4 ++-- src/USER-INTEL/pppm_intel.h | 4 ++-- src/USER-INTEL/verlet_lrt_intel.h | 4 ++-- src/USER-LB/fix_lb_fluid.h | 4 ++-- src/USER-LB/fix_lb_momentum.h | 4 ++-- src/USER-LB/fix_lb_pc.h | 4 ++-- src/USER-LB/fix_lb_rigid_pc_sphere.h | 4 ++-- src/USER-LB/fix_lb_viscous.h | 4 ++-- src/USER-MANIFOLD/fix_manifoldforce.h | 4 ++-- src/USER-MANIFOLD/fix_nve_manifold_rattle.h | 4 ++-- src/USER-MANIFOLD/fix_nvt_manifold_rattle.h | 4 ++-- src/USER-MEAMC/pair_meamc.h | 4 ++-- src/USER-MESODPD/atom_vec_edpd.h | 4 ++-- src/USER-MESODPD/atom_vec_mdpd.h | 4 ++-- src/USER-MESODPD/atom_vec_tdpd.h | 4 ++-- src/USER-MESODPD/compute_edpd_temp_atom.h | 4 ++-- src/USER-MESODPD/compute_tdpd_cc_atom.h | 4 ++-- src/USER-MESODPD/fix_edpd_source.h | 4 ++-- src/USER-MESODPD/fix_mvv_dpd.h | 4 ++-- src/USER-MESODPD/fix_mvv_edpd.h | 4 ++-- src/USER-MESODPD/fix_mvv_tdpd.h | 4 ++-- src/USER-MESODPD/fix_tdpd_source.h | 4 ++-- src/USER-MESODPD/pair_edpd.h | 4 ++-- src/USER-MESODPD/pair_mdpd.h | 4 ++-- src/USER-MESODPD/pair_mdpd_rhosum.h | 4 ++-- src/USER-MESODPD/pair_tdpd.h | 4 ++-- src/USER-MESONT/atom_vec_mesont.h | 4 ++-- src/USER-MESONT/compute_mesont.h | 4 ++-- src/USER-MESONT/pair_mesont_tpm.h | 4 ++-- src/USER-MGPT/pair_mgpt.h | 4 ++-- src/USER-MISC/angle_cosine_shift.h | 4 ++-- src/USER-MISC/angle_dipole.h | 4 ++-- src/USER-MISC/angle_fourier.h | 4 ++-- src/USER-MISC/angle_fourier_simple.h | 4 ++-- src/USER-MISC/angle_gaussian.h | 4 ++-- src/USER-MISC/angle_quartic.h | 4 ++-- src/USER-MISC/bond_gaussian.h | 4 ++-- src/USER-MISC/bond_harmonic_shift.h | 4 ++-- src/USER-MISC/bond_harmonic_shift_cut.h | 4 ++-- src/USER-MISC/bond_special.h | 4 ++-- src/USER-MISC/compute_ackland_atom.h | 4 ++-- src/USER-MISC/compute_basal_atom.h | 4 ++-- src/USER-MISC/compute_cnp_atom.h | 4 ++-- src/USER-MISC/compute_entropy_atom.h | 4 ++-- src/USER-MISC/compute_gyration_shape.h | 4 ++-- src/USER-MISC/compute_gyration_shape_chunk.h | 4 ++-- src/USER-MISC/compute_hma.h | 4 ++-- src/USER-MISC/compute_pressure_cylinder.h | 4 ++-- src/USER-MISC/compute_pressure_grem.h | 4 ++-- src/USER-MISC/compute_stress_mop.h | 4 ++-- src/USER-MISC/compute_stress_mop_profile.h | 4 ++-- src/USER-MISC/compute_temp_rotate.h | 4 ++-- src/USER-MISC/compute_viscosity_cos.h | 4 ++-- src/USER-MISC/dihedral_cosine_shift_exp.h | 4 ++-- src/USER-MISC/dihedral_fourier.h | 4 ++-- src/USER-MISC/dihedral_nharmonic.h | 4 ++-- src/USER-MISC/dihedral_quadratic.h | 4 ++-- src/USER-MISC/dihedral_spherical.h | 4 ++-- src/USER-MISC/dihedral_table.h | 4 ++-- src/USER-MISC/dihedral_table_cut.h | 4 ++-- src/USER-MISC/fix_accelerate_cos.h | 4 ++-- src/USER-MISC/fix_addtorque.h | 4 ++-- src/USER-MISC/fix_ave_correlate_long.h | 4 ++-- src/USER-MISC/fix_electron_stopping.h | 4 ++-- src/USER-MISC/fix_electron_stopping_fit.h | 4 ++-- src/USER-MISC/fix_ffl.h | 4 ++-- src/USER-MISC/fix_filter_corotate.h | 4 ++-- src/USER-MISC/fix_flow_gauss.h | 4 ++-- src/USER-MISC/fix_gle.h | 4 ++-- src/USER-MISC/fix_grem.h | 4 ++-- src/USER-MISC/fix_imd.h | 4 ++-- src/USER-MISC/fix_ipi.h | 4 ++-- src/USER-MISC/fix_momentum_chunk.h | 4 ++-- src/USER-MISC/fix_npt_cauchy.h | 4 ++-- src/USER-MISC/fix_nvk.h | 4 ++-- src/USER-MISC/fix_orient_eco.h | 4 ++-- src/USER-MISC/fix_pafi.h | 4 ++-- src/USER-MISC/fix_pimd.h | 4 ++-- src/USER-MISC/fix_propel_self.h | 4 ++-- src/USER-MISC/fix_rhok.h | 4 ++-- src/USER-MISC/fix_smd.h | 4 ++-- src/USER-MISC/fix_srp.h | 4 ++-- src/USER-MISC/fix_ti_spring.h | 4 ++-- src/USER-MISC/fix_ttm_mod.h | 4 ++-- src/USER-MISC/fix_wall_ees.h | 4 ++-- src/USER-MISC/fix_wall_reflect_stochastic.h | 4 ++-- src/USER-MISC/fix_wall_region_ees.h | 4 ++-- src/USER-MISC/improper_cossq.h | 4 ++-- src/USER-MISC/improper_distance.h | 4 ++-- src/USER-MISC/improper_fourier.h | 4 ++-- src/USER-MISC/improper_ring.h | 4 ++-- src/USER-MISC/pair_agni.h | 4 ++-- src/USER-MISC/pair_buck_mdf.h | 4 ++-- src/USER-MISC/pair_coul_diel.h | 4 ++-- src/USER-MISC/pair_coul_shield.h | 4 ++-- src/USER-MISC/pair_coul_slater_cut.h | 4 ++-- src/USER-MISC/pair_coul_slater_long.h | 4 ++-- src/USER-MISC/pair_e3b.h | 4 ++-- src/USER-MISC/pair_edip.h | 4 ++-- src/USER-MISC/pair_edip_multi.h | 4 ++-- src/USER-MISC/pair_extep.h | 4 ++-- src/USER-MISC/pair_gauss_cut.h | 4 ++-- src/USER-MISC/pair_ilp_graphene_hbn.h | 4 ++-- src/USER-MISC/pair_kolmogorov_crespi_full.h | 4 ++-- src/USER-MISC/pair_kolmogorov_crespi_z.h | 4 ++-- src/USER-MISC/pair_lebedeva_z.h | 4 ++-- src/USER-MISC/pair_lennard_mdf.h | 4 ++-- src/USER-MISC/pair_list.h | 4 ++-- src/USER-MISC/pair_lj_expand_coul_long.h | 4 ++-- src/USER-MISC/pair_lj_mdf.h | 4 ++-- src/USER-MISC/pair_lj_sf_dipole_sf.h | 4 ++-- src/USER-MISC/pair_local_density.h | 4 ++-- src/USER-MISC/pair_meam_spline.h | 4 ++-- src/USER-MISC/pair_meam_sw_spline.h | 4 ++-- src/USER-MISC/pair_momb.h | 4 ++-- src/USER-MISC/pair_morse_smooth_linear.h | 4 ++-- src/USER-MISC/pair_srp.h | 4 ++-- src/USER-MISC/pair_tersoff_table.h | 4 ++-- src/USER-MISC/pair_wf_cut.h | 4 ++-- src/USER-MISC/temper_grem.h | 4 ++-- src/USER-MISC/temper_npt.h | 4 ++-- src/USER-MOFFF/angle_class2_p6.h | 4 ++-- src/USER-MOFFF/improper_inversion_harmonic.h | 4 ++-- src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h | 4 ++-- src/USER-MOFFF/pair_buck6d_coul_gauss_long.h | 4 ++-- src/USER-MOLFILE/dump_molfile.h | 4 ++-- src/USER-MOLFILE/reader_molfile.h | 4 ++-- src/USER-OMP/angle_charmm_omp.h | 4 ++-- src/USER-OMP/angle_class2_omp.h | 4 ++-- src/USER-OMP/angle_cosine_delta_omp.h | 4 ++-- src/USER-OMP/angle_cosine_omp.h | 4 ++-- src/USER-OMP/angle_cosine_periodic_omp.h | 4 ++-- src/USER-OMP/angle_cosine_shift_exp_omp.h | 4 ++-- src/USER-OMP/angle_cosine_shift_omp.h | 4 ++-- src/USER-OMP/angle_cosine_squared_omp.h | 4 ++-- src/USER-OMP/angle_dipole_omp.h | 4 ++-- src/USER-OMP/angle_fourier_omp.h | 4 ++-- src/USER-OMP/angle_fourier_simple_omp.h | 4 ++-- src/USER-OMP/angle_harmonic_omp.h | 4 ++-- src/USER-OMP/angle_quartic_omp.h | 4 ++-- src/USER-OMP/angle_sdk_omp.h | 4 ++-- src/USER-OMP/angle_table_omp.h | 4 ++-- src/USER-OMP/bond_class2_omp.h | 4 ++-- src/USER-OMP/bond_fene_expand_omp.h | 4 ++-- src/USER-OMP/bond_fene_omp.h | 4 ++-- src/USER-OMP/bond_gromos_omp.h | 4 ++-- src/USER-OMP/bond_harmonic_omp.h | 4 ++-- src/USER-OMP/bond_harmonic_shift_cut_omp.h | 4 ++-- src/USER-OMP/bond_harmonic_shift_omp.h | 4 ++-- src/USER-OMP/bond_morse_omp.h | 4 ++-- src/USER-OMP/bond_nonlinear_omp.h | 4 ++-- src/USER-OMP/bond_quartic_omp.h | 4 ++-- src/USER-OMP/bond_table_omp.h | 4 ++-- src/USER-OMP/dihedral_charmm_omp.h | 4 ++-- src/USER-OMP/dihedral_class2_omp.h | 4 ++-- src/USER-OMP/dihedral_cosine_shift_exp_omp.h | 4 ++-- src/USER-OMP/dihedral_fourier_omp.h | 4 ++-- src/USER-OMP/dihedral_harmonic_omp.h | 4 ++-- src/USER-OMP/dihedral_helix_omp.h | 4 ++-- src/USER-OMP/dihedral_multi_harmonic_omp.h | 4 ++-- src/USER-OMP/dihedral_nharmonic_omp.h | 4 ++-- src/USER-OMP/dihedral_opls_omp.h | 4 ++-- src/USER-OMP/dihedral_quadratic_omp.h | 4 ++-- src/USER-OMP/dihedral_table_omp.h | 4 ++-- src/USER-OMP/ewald_omp.h | 4 ++-- src/USER-OMP/fix_gravity_omp.h | 4 ++-- src/USER-OMP/fix_neigh_history_omp.h | 4 ++-- src/USER-OMP/fix_nph_asphere_omp.h | 4 ++-- src/USER-OMP/fix_nph_omp.h | 4 ++-- src/USER-OMP/fix_nph_sphere_omp.h | 4 ++-- src/USER-OMP/fix_npt_asphere_omp.h | 4 ++-- src/USER-OMP/fix_npt_omp.h | 4 ++-- src/USER-OMP/fix_npt_sphere_omp.h | 4 ++-- src/USER-OMP/fix_nve_omp.h | 4 ++-- src/USER-OMP/fix_nve_sphere_omp.h | 4 ++-- src/USER-OMP/fix_nvt_asphere_omp.h | 4 ++-- src/USER-OMP/fix_nvt_omp.h | 4 ++-- src/USER-OMP/fix_nvt_sllod_omp.h | 4 ++-- src/USER-OMP/fix_nvt_sphere_omp.h | 4 ++-- src/USER-OMP/fix_omp.h | 4 ++-- src/USER-OMP/fix_peri_neigh_omp.h | 4 ++-- src/USER-OMP/fix_qeq_comb_omp.h | 4 ++-- src/USER-OMP/fix_qeq_reax_omp.h | 4 ++-- src/USER-OMP/fix_rigid_nph_omp.h | 4 ++-- src/USER-OMP/fix_rigid_npt_omp.h | 4 ++-- src/USER-OMP/fix_rigid_nve_omp.h | 4 ++-- src/USER-OMP/fix_rigid_nvt_omp.h | 4 ++-- src/USER-OMP/fix_rigid_omp.h | 4 ++-- src/USER-OMP/fix_rigid_small_omp.h | 4 ++-- src/USER-OMP/improper_class2_omp.h | 4 ++-- src/USER-OMP/improper_cossq_omp.h | 4 ++-- src/USER-OMP/improper_cvff_omp.h | 4 ++-- src/USER-OMP/improper_fourier_omp.h | 4 ++-- src/USER-OMP/improper_harmonic_omp.h | 4 ++-- src/USER-OMP/improper_ring_omp.h | 4 ++-- src/USER-OMP/improper_umbrella_omp.h | 4 ++-- src/USER-OMP/msm_cg_omp.h | 4 ++-- src/USER-OMP/msm_omp.h | 4 ++-- src/USER-OMP/pair_adp_omp.h | 4 ++-- src/USER-OMP/pair_agni_omp.h | 4 ++-- src/USER-OMP/pair_airebo_morse_omp.h | 4 ++-- src/USER-OMP/pair_airebo_omp.h | 4 ++-- src/USER-OMP/pair_beck_omp.h | 4 ++-- src/USER-OMP/pair_born_coul_long_omp.h | 4 ++-- src/USER-OMP/pair_born_coul_msm_omp.h | 4 ++-- src/USER-OMP/pair_born_coul_wolf_omp.h | 4 ++-- src/USER-OMP/pair_born_omp.h | 4 ++-- src/USER-OMP/pair_brownian_omp.h | 4 ++-- src/USER-OMP/pair_brownian_poly_omp.h | 4 ++-- src/USER-OMP/pair_buck_coul_cut_omp.h | 4 ++-- src/USER-OMP/pair_buck_coul_long_omp.h | 4 ++-- src/USER-OMP/pair_buck_coul_msm_omp.h | 4 ++-- src/USER-OMP/pair_buck_long_coul_long_omp.h | 4 ++-- src/USER-OMP/pair_buck_omp.h | 4 ++-- src/USER-OMP/pair_colloid_omp.h | 4 ++-- src/USER-OMP/pair_comb_omp.h | 4 ++-- src/USER-OMP/pair_coul_cut_global_omp.h | 4 ++-- src/USER-OMP/pair_coul_cut_omp.h | 4 ++-- src/USER-OMP/pair_coul_cut_soft_omp.h | 4 ++-- src/USER-OMP/pair_coul_debye_omp.h | 4 ++-- src/USER-OMP/pair_coul_diel_omp.h | 4 ++-- src/USER-OMP/pair_coul_dsf_omp.h | 4 ++-- src/USER-OMP/pair_coul_long_omp.h | 4 ++-- src/USER-OMP/pair_coul_long_soft_omp.h | 4 ++-- src/USER-OMP/pair_coul_msm_omp.h | 4 ++-- src/USER-OMP/pair_coul_wolf_omp.h | 4 ++-- src/USER-OMP/pair_dpd_omp.h | 4 ++-- src/USER-OMP/pair_dpd_tstat_omp.h | 4 ++-- src/USER-OMP/pair_eam_alloy_omp.h | 4 ++-- src/USER-OMP/pair_eam_fs_omp.h | 4 ++-- src/USER-OMP/pair_eam_omp.h | 4 ++-- src/USER-OMP/pair_edip_omp.h | 4 ++-- src/USER-OMP/pair_eim_omp.h | 4 ++-- src/USER-OMP/pair_gauss_cut_omp.h | 4 ++-- src/USER-OMP/pair_gauss_omp.h | 4 ++-- src/USER-OMP/pair_gayberne_omp.h | 4 ++-- src/USER-OMP/pair_gran_hertz_history_omp.h | 4 ++-- src/USER-OMP/pair_gran_hooke_history_omp.h | 4 ++-- src/USER-OMP/pair_gran_hooke_omp.h | 4 ++-- src/USER-OMP/pair_hbond_dreiding_lj_omp.h | 4 ++-- src/USER-OMP/pair_hbond_dreiding_morse_omp.h | 4 ++-- src/USER-OMP/pair_lj96_cut_omp.h | 4 ++-- src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h | 4 ++-- src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h | 4 ++-- src/USER-OMP/pair_lj_charmm_coul_long_omp.h | 4 ++-- src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h | 4 ++-- src/USER-OMP/pair_lj_charmm_coul_msm_omp.h | 4 ++-- src/USER-OMP/pair_lj_class2_coul_cut_omp.h | 4 ++-- src/USER-OMP/pair_lj_class2_coul_long_omp.h | 4 ++-- src/USER-OMP/pair_lj_class2_omp.h | 4 ++-- src/USER-OMP/pair_lj_cubic_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_coul_cut_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_coul_debye_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_coul_dsf_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_coul_long_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_coul_msm_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_coul_wolf_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_dipole_cut_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_soft_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_thole_long_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_tip4p_long_omp.h | 4 ++-- src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h | 4 ++-- src/USER-OMP/pair_lj_expand_omp.h | 4 ++-- src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h | 4 ++-- src/USER-OMP/pair_lj_gromacs_omp.h | 4 ++-- src/USER-OMP/pair_lj_long_coul_long_omp.h | 4 ++-- src/USER-OMP/pair_lj_long_tip4p_long_omp.h | 4 ++-- src/USER-OMP/pair_lj_relres_omp.h | 4 ++-- src/USER-OMP/pair_lj_sdk_coul_long_omp.h | 4 ++-- src/USER-OMP/pair_lj_sdk_coul_msm_omp.h | 4 ++-- src/USER-OMP/pair_lj_sdk_omp.h | 4 ++-- src/USER-OMP/pair_lj_sf_dipole_sf_omp.h | 4 ++-- src/USER-OMP/pair_lj_smooth_linear_omp.h | 4 ++-- src/USER-OMP/pair_lj_smooth_omp.h | 4 ++-- src/USER-OMP/pair_lubricate_omp.h | 4 ++-- src/USER-OMP/pair_lubricate_poly_omp.h | 4 ++-- src/USER-OMP/pair_meam_spline_omp.h | 4 ++-- src/USER-OMP/pair_morse_omp.h | 4 ++-- src/USER-OMP/pair_morse_smooth_linear_omp.h | 4 ++-- src/USER-OMP/pair_nm_cut_coul_cut_omp.h | 4 ++-- src/USER-OMP/pair_nm_cut_coul_long_omp.h | 4 ++-- src/USER-OMP/pair_nm_cut_omp.h | 4 ++-- src/USER-OMP/pair_peri_lps_omp.h | 4 ++-- src/USER-OMP/pair_peri_pmb_omp.h | 4 ++-- src/USER-OMP/pair_reaxc_omp.h | 4 ++-- src/USER-OMP/pair_rebo_omp.h | 4 ++-- src/USER-OMP/pair_resquared_omp.h | 4 ++-- src/USER-OMP/pair_soft_omp.h | 4 ++-- src/USER-OMP/pair_sw_omp.h | 4 ++-- src/USER-OMP/pair_table_omp.h | 4 ++-- src/USER-OMP/pair_tersoff_mod_c_omp.h | 4 ++-- src/USER-OMP/pair_tersoff_mod_omp.h | 4 ++-- src/USER-OMP/pair_tersoff_omp.h | 4 ++-- src/USER-OMP/pair_tersoff_table_omp.h | 4 ++-- src/USER-OMP/pair_tersoff_zbl_omp.h | 4 ++-- src/USER-OMP/pair_tip4p_cut_omp.h | 4 ++-- src/USER-OMP/pair_tip4p_long_omp.h | 4 ++-- src/USER-OMP/pair_tip4p_long_soft_omp.h | 4 ++-- src/USER-OMP/pair_ufm_omp.h | 4 ++-- src/USER-OMP/pair_vashishta_omp.h | 4 ++-- src/USER-OMP/pair_vashishta_table_omp.h | 4 ++-- src/USER-OMP/pair_yukawa_colloid_omp.h | 4 ++-- src/USER-OMP/pair_yukawa_omp.h | 4 ++-- src/USER-OMP/pair_zbl_omp.h | 4 ++-- src/USER-OMP/pppm_cg_omp.h | 4 ++-- src/USER-OMP/pppm_disp_omp.h | 4 ++-- src/USER-OMP/pppm_disp_tip4p_omp.h | 4 ++-- src/USER-OMP/pppm_omp.h | 4 ++-- src/USER-OMP/pppm_tip4p_omp.h | 4 ++-- src/USER-OMP/respa_omp.h | 4 ++-- src/USER-PACE/pair_pace.h | 4 ++-- src/USER-PHONON/dynamical_matrix.h | 4 ++-- src/USER-PHONON/fix_phonon.h | 4 ++-- src/USER-PHONON/third_order.h | 4 ++-- src/USER-PLUMED/fix_plumed.h | 4 ++-- src/USER-PTM/compute_ptm_atom.h | 4 ++-- src/USER-QMMM/fix_qmmm.h | 4 ++-- src/USER-QTB/fix_qbmsst.h | 4 ++-- src/USER-QTB/fix_qtb.h | 4 ++-- src/USER-QUIP/pair_quip.h | 4 ++-- src/USER-REACTION/fix_bond_react.h | 4 ++-- src/USER-REAXC/compute_spec_atom.h | 4 ++-- src/USER-REAXC/fix_qeq_reax.h | 4 ++-- src/USER-REAXC/fix_reaxc.h | 4 ++-- src/USER-REAXC/fix_reaxc_bonds.h | 4 ++-- src/USER-REAXC/fix_reaxc_species.h | 4 ++-- src/USER-REAXC/pair_reaxc.h | 4 ++-- src/USER-SCAFACOS/scafacos.h | 4 ++-- src/USER-SDPD/fix_meso_move.h | 4 ++-- src/USER-SDPD/fix_rigid_meso.h | 4 ++-- src/USER-SDPD/pair_sdpd_taitwater_isothermal.h | 4 ++-- src/USER-SMD/atom_vec_smd.h | 4 ++-- src/USER-SMD/compute_smd_contact_radius.h | 4 ++-- src/USER-SMD/compute_smd_damage.h | 4 ++-- src/USER-SMD/compute_smd_hourglass_error.h | 4 ++-- src/USER-SMD/compute_smd_internal_energy.h | 4 ++-- src/USER-SMD/compute_smd_plastic_strain.h | 4 ++-- src/USER-SMD/compute_smd_plastic_strain_rate.h | 4 ++-- src/USER-SMD/compute_smd_rho.h | 4 ++-- src/USER-SMD/compute_smd_tlsph_defgrad.h | 4 ++-- src/USER-SMD/compute_smd_tlsph_dt.h | 4 ++-- src/USER-SMD/compute_smd_tlsph_num_neighs.h | 4 ++-- src/USER-SMD/compute_smd_tlsph_shape.h | 4 ++-- src/USER-SMD/compute_smd_tlsph_strain.h | 4 ++-- src/USER-SMD/compute_smd_tlsph_strain_rate.h | 4 ++-- src/USER-SMD/compute_smd_tlsph_stress.h | 6 +++--- src/USER-SMD/compute_smd_triangle_vertices.h | 4 ++-- src/USER-SMD/compute_smd_ulsph_effm.h | 4 ++-- src/USER-SMD/compute_smd_ulsph_num_neighs.h | 4 ++-- src/USER-SMD/compute_smd_ulsph_strain.h | 4 ++-- src/USER-SMD/compute_smd_ulsph_strain_rate.h | 4 ++-- src/USER-SMD/compute_smd_ulsph_stress.h | 6 +++--- src/USER-SMD/compute_smd_vol.h | 4 ++-- src/USER-SMD/fix_smd_adjust_dt.h | 4 ++-- src/USER-SMD/fix_smd_integrate_tlsph.h | 4 ++-- src/USER-SMD/fix_smd_integrate_ulsph.h | 4 ++-- src/USER-SMD/fix_smd_move_triangulated_surface.h | 4 ++-- src/USER-SMD/fix_smd_setvel.h | 4 ++-- src/USER-SMD/fix_smd_tlsph_reference_configuration.h | 4 ++-- src/USER-SMD/fix_smd_wall_surface.h | 4 ++-- src/USER-SMD/pair_smd_hertz.h | 4 ++-- src/USER-SMD/pair_smd_tlsph.h | 4 ++-- src/USER-SMD/pair_smd_triangulated_surface.h | 4 ++-- src/USER-SMD/pair_smd_ulsph.h | 4 ++-- src/USER-SMTBQ/pair_smtbq.h | 4 ++-- src/USER-SPH/atom_vec_sph.h | 4 ++-- src/USER-SPH/compute_sph_e_atom.h | 4 ++-- src/USER-SPH/compute_sph_rho_atom.h | 4 ++-- src/USER-SPH/compute_sph_t_atom.h | 4 ++-- src/USER-SPH/fix_sph.h | 4 ++-- src/USER-SPH/fix_sph_stationary.h | 4 ++-- src/USER-SPH/pair_sph_heatconduction.h | 4 ++-- src/USER-SPH/pair_sph_idealgas.h | 4 ++-- src/USER-SPH/pair_sph_lj.h | 4 ++-- src/USER-SPH/pair_sph_rhosum.h | 4 ++-- src/USER-SPH/pair_sph_taitwater.h | 4 ++-- src/USER-SPH/pair_sph_taitwater_morris.h | 4 ++-- src/USER-TALLY/compute_force_tally.h | 4 ++-- src/USER-TALLY/compute_heat_flux_tally.h | 4 ++-- src/USER-TALLY/compute_pe_mol_tally.h | 4 ++-- src/USER-TALLY/compute_pe_tally.h | 4 ++-- src/USER-TALLY/compute_stress_tally.h | 4 ++-- src/USER-UEF/compute_pressure_uef.h | 4 ++-- src/USER-UEF/compute_temp_uef.h | 4 ++-- src/USER-UEF/dump_cfg_uef.h | 4 ++-- src/USER-UEF/fix_npt_uef.h | 4 ++-- src/USER-UEF/fix_nvt_uef.h | 4 ++-- src/USER-VTK/dump_vtk.h | 4 ++-- src/USER-YAFF/angle_cross.h | 4 ++-- src/USER-YAFF/angle_mm3.h | 4 ++-- src/USER-YAFF/bond_mm3.h | 4 ++-- src/USER-YAFF/improper_distharm.h | 4 ++-- src/USER-YAFF/improper_sqdistharm.h | 4 ++-- src/USER-YAFF/pair_lj_switch3_coulgauss_long.h | 4 ++-- src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h | 4 ++-- src/VORONOI/compute_voronoi_atom.h | 4 ++-- src/angle_deprecated.h | 4 ++-- src/angle_hybrid.h | 4 ++-- src/angle_zero.h | 4 ++-- src/atom_vec_atomic.h | 4 ++-- src/atom_vec_body.h | 4 ++-- src/atom_vec_charge.h | 4 ++-- src/atom_vec_ellipsoid.h | 4 ++-- src/atom_vec_hybrid.h | 4 ++-- src/atom_vec_line.h | 4 ++-- src/atom_vec_sphere.h | 4 ++-- src/atom_vec_tri.h | 4 ++-- src/balance.h | 4 ++-- src/bond_deprecated.h | 4 ++-- src/bond_hybrid.h | 4 ++-- src/bond_zero.h | 4 ++-- src/change_box.h | 4 ++-- src/compute_adf.h | 4 ++-- src/compute_aggregate_atom.h | 4 ++-- src/compute_angle.h | 4 ++-- src/compute_angle_local.h | 4 ++-- src/compute_angmom_chunk.h | 4 ++-- src/compute_bond.h | 4 ++-- src/compute_bond_local.h | 4 ++-- src/compute_centro_atom.h | 4 ++-- src/compute_centroid_stress_atom.h | 4 ++-- src/compute_chunk_atom.h | 4 ++-- src/compute_chunk_spread_atom.h | 4 ++-- src/compute_cluster_atom.h | 4 ++-- src/compute_cna_atom.h | 4 ++-- src/compute_com.h | 4 ++-- src/compute_com_chunk.h | 4 ++-- src/compute_contact_atom.h | 4 ++-- src/compute_coord_atom.h | 4 ++-- src/compute_deprecated.h | 4 ++-- src/compute_dihedral.h | 4 ++-- src/compute_dihedral_local.h | 4 ++-- src/compute_dipole_chunk.h | 4 ++-- src/compute_displace_atom.h | 4 ++-- src/compute_erotate_sphere.h | 4 ++-- src/compute_erotate_sphere_atom.h | 4 ++-- src/compute_fragment_atom.h | 4 ++-- src/compute_global_atom.h | 4 ++-- src/compute_group_group.h | 4 ++-- src/compute_gyration.h | 4 ++-- src/compute_gyration_chunk.h | 4 ++-- src/compute_heat_flux.h | 4 ++-- src/compute_hexorder_atom.h | 4 ++-- src/compute_improper.h | 4 ++-- src/compute_improper_local.h | 4 ++-- src/compute_inertia_chunk.h | 4 ++-- src/compute_ke.h | 4 ++-- src/compute_ke_atom.h | 4 ++-- src/compute_msd.h | 4 ++-- src/compute_msd_chunk.h | 4 ++-- src/compute_omega_chunk.h | 4 ++-- src/compute_orientorder_atom.h | 4 ++-- src/compute_pair.h | 4 ++-- src/compute_pair_local.h | 4 ++-- src/compute_pe.h | 4 ++-- src/compute_pe_atom.h | 4 ++-- src/compute_pressure.h | 4 ++-- src/compute_property_atom.h | 4 ++-- src/compute_property_chunk.h | 4 ++-- src/compute_property_local.h | 4 ++-- src/compute_rdf.h | 4 ++-- src/compute_reduce.h | 4 ++-- src/compute_reduce_chunk.h | 4 ++-- src/compute_reduce_region.h | 4 ++-- src/compute_slice.h | 4 ++-- src/compute_stress_atom.h | 4 ++-- src/compute_temp.h | 4 ++-- src/compute_temp_chunk.h | 4 ++-- src/compute_temp_com.h | 4 ++-- src/compute_temp_deform.h | 4 ++-- src/compute_temp_partial.h | 4 ++-- src/compute_temp_profile.h | 4 ++-- src/compute_temp_ramp.h | 4 ++-- src/compute_temp_region.h | 4 ++-- src/compute_temp_sphere.h | 4 ++-- src/compute_torque_chunk.h | 4 ++-- src/compute_vacf.h | 4 ++-- src/compute_vcm_chunk.h | 4 ++-- src/create_atoms.h | 4 ++-- src/create_bonds.h | 4 ++-- src/create_box.h | 4 ++-- src/delete_atoms.h | 4 ++-- src/delete_bonds.h | 4 ++-- src/deprecated.h | 4 ++-- src/dihedral_deprecated.h | 4 ++-- src/dihedral_hybrid.h | 4 ++-- src/dihedral_zero.h | 4 ++-- src/displace_atoms.h | 4 ++-- src/dump_atom.h | 4 ++-- src/dump_cfg.h | 4 ++-- src/dump_custom.h | 4 ++-- src/dump_dcd.h | 4 ++-- src/dump_deprecated.h | 4 ++-- src/dump_image.h | 4 ++-- src/dump_local.h | 4 ++-- src/dump_movie.h | 4 ++-- src/dump_xyz.h | 4 ++-- src/fix_adapt.h | 4 ++-- src/fix_addforce.h | 4 ++-- src/fix_ave_atom.h | 4 ++-- src/fix_ave_chunk.h | 4 ++-- src/fix_ave_correlate.h | 4 ++-- src/fix_ave_histo.h | 4 ++-- src/fix_ave_histo_weight.h | 4 ++-- src/fix_ave_time.h | 4 ++-- src/fix_aveforce.h | 4 ++-- src/fix_balance.h | 4 ++-- src/fix_box_relax.h | 4 ++-- src/fix_controller.h | 4 ++-- src/fix_deform.h | 4 ++-- src/fix_deprecated.h | 4 ++-- src/fix_drag.h | 4 ++-- src/fix_dt_reset.h | 4 ++-- src/fix_dummy.h | 4 ++-- src/fix_enforce2d.h | 4 ++-- src/fix_external.h | 4 ++-- src/fix_gravity.h | 4 ++-- src/fix_group.h | 4 ++-- src/fix_halt.h | 4 ++-- src/fix_heat.h | 4 ++-- src/fix_indent.h | 4 ++-- src/fix_langevin.h | 4 ++-- src/fix_lineforce.h | 4 ++-- src/fix_minimize.h | 4 ++-- src/fix_momentum.h | 4 ++-- src/fix_move.h | 4 ++-- src/fix_neigh_history.h | 4 ++-- src/fix_nph.h | 4 ++-- src/fix_nph_sphere.h | 4 ++-- src/fix_npt.h | 4 ++-- src/fix_npt_sphere.h | 4 ++-- src/fix_numdiff.h | 4 ++-- src/fix_nve.h | 4 ++-- src/fix_nve_limit.h | 4 ++-- src/fix_nve_noforce.h | 4 ++-- src/fix_nve_sphere.h | 4 ++-- src/fix_nvt.h | 4 ++-- src/fix_nvt_sllod.h | 4 ++-- src/fix_nvt_sphere.h | 4 ++-- src/fix_planeforce.h | 4 ++-- src/fix_press_berendsen.h | 4 ++-- src/fix_print.h | 4 ++-- src/fix_property_atom.h | 4 ++-- src/fix_read_restart.h | 4 ++-- src/fix_recenter.h | 4 ++-- src/fix_respa.h | 4 ++-- src/fix_restrain.h | 4 ++-- src/fix_setforce.h | 4 ++-- src/fix_spring.h | 4 ++-- src/fix_spring_chunk.h | 4 ++-- src/fix_spring_rg.h | 4 ++-- src/fix_spring_self.h | 4 ++-- src/fix_store.h | 4 ++-- src/fix_store_force.h | 4 ++-- src/fix_store_state.h | 4 ++-- src/fix_temp_berendsen.h | 4 ++-- src/fix_temp_csld.h | 4 ++-- src/fix_temp_csvr.h | 4 ++-- src/fix_temp_rescale.h | 4 ++-- src/fix_tmd.h | 4 ++-- src/fix_vector.h | 4 ++-- src/fix_viscous.h | 4 ++-- src/fix_wall_harmonic.h | 4 ++-- src/fix_wall_lj1043.h | 4 ++-- src/fix_wall_lj126.h | 4 ++-- src/fix_wall_lj93.h | 4 ++-- src/fix_wall_morse.h | 4 ++-- src/fix_wall_reflect.h | 4 ++-- src/fix_wall_region.h | 4 ++-- src/improper_deprecated.h | 4 ++-- src/improper_hybrid.h | 4 ++-- src/improper_zero.h | 4 ++-- src/info.h | 4 ++-- src/kspace_deprecated.h | 4 ++-- src/min_cg.h | 4 ++-- src/min_fire.h | 4 ++-- src/min_fire_old.h | 4 ++-- src/min_hftn.h | 4 ++-- src/min_quickmin.h | 4 ++-- src/min_sd.h | 4 ++-- src/minimize.h | 4 ++-- src/ntopo_angle_all.h | 4 ++-- src/ntopo_angle_partial.h | 4 ++-- src/ntopo_angle_template.h | 4 ++-- src/ntopo_bond_all.h | 4 ++-- src/ntopo_bond_partial.h | 4 ++-- src/ntopo_bond_template.h | 4 ++-- src/ntopo_dihedral_all.h | 4 ++-- src/ntopo_dihedral_partial.h | 4 ++-- src/ntopo_dihedral_template.h | 4 ++-- src/ntopo_improper_all.h | 4 ++-- src/ntopo_improper_partial.h | 4 ++-- src/ntopo_improper_template.h | 4 ++-- src/pair_beck.h | 4 ++-- src/pair_born.h | 4 ++-- src/pair_born_coul_dsf.h | 4 ++-- src/pair_born_coul_wolf.h | 4 ++-- src/pair_buck.h | 4 ++-- src/pair_buck_coul_cut.h | 4 ++-- src/pair_coul_cut.h | 4 ++-- src/pair_coul_cut_global.h | 4 ++-- src/pair_coul_debye.h | 4 ++-- src/pair_coul_dsf.h | 4 ++-- src/pair_coul_streitz.h | 4 ++-- src/pair_coul_wolf.h | 4 ++-- src/pair_deprecated.h | 4 ++-- src/pair_dpd.h | 4 ++-- src/pair_dpd_tstat.h | 4 ++-- src/pair_gauss.h | 4 ++-- src/pair_hybrid.h | 4 ++-- src/pair_hybrid_overlay.h | 4 ++-- src/pair_hybrid_scaled.h | 4 ++-- src/pair_lj96_cut.h | 4 ++-- src/pair_lj_cubic.h | 4 ++-- src/pair_lj_cut.h | 4 ++-- src/pair_lj_cut_coul_cut.h | 4 ++-- src/pair_lj_cut_coul_debye.h | 4 ++-- src/pair_lj_cut_coul_dsf.h | 4 ++-- src/pair_lj_cut_coul_wolf.h | 4 ++-- src/pair_lj_expand.h | 4 ++-- src/pair_lj_gromacs.h | 4 ++-- src/pair_lj_gromacs_coul_gromacs.h | 4 ++-- src/pair_lj_relres.h | 4 ++-- src/pair_lj_smooth.h | 4 ++-- src/pair_lj_smooth_linear.h | 4 ++-- src/pair_mie_cut.h | 4 ++-- src/pair_morse.h | 4 ++-- src/pair_soft.h | 4 ++-- src/pair_table.h | 4 ++-- src/pair_ufm.h | 4 ++-- src/pair_yukawa.h | 4 ++-- src/pair_zbl.h | 4 ++-- src/pair_zero.h | 4 ++-- src/read_data.h | 4 ++-- src/read_dump.h | 4 ++-- src/read_restart.h | 4 ++-- src/reader_native.h | 4 ++-- src/reader_xyz.h | 4 ++-- src/region_block.h | 4 ++-- src/region_cone.h | 4 ++-- src/region_cylinder.h | 4 ++-- src/region_deprecated.h | 4 ++-- src/region_intersect.h | 4 ++-- src/region_plane.h | 4 ++-- src/region_prism.h | 4 ++-- src/region_sphere.h | 4 ++-- src/region_union.h | 4 ++-- src/replicate.h | 4 ++-- src/rerun.h | 4 ++-- src/reset_atom_ids.h | 4 ++-- src/reset_mol_ids.h | 4 ++-- src/respa.h | 4 ++-- src/run.h | 4 ++-- src/set.h | 4 ++-- src/velocity.h | 4 ++-- src/verlet.h | 4 ++-- src/write_coeff.h | 4 ++-- src/write_data.h | 4 ++-- src/write_dump.h | 4 ++-- src/write_restart.h | 4 ++-- 1244 files changed, 2490 insertions(+), 2491 deletions(-) diff --git a/src/ASPHERE/compute_erotate_asphere.h b/src/ASPHERE/compute_erotate_asphere.h index 93244dd7e6..016b11b1cb 100644 --- a/src/ASPHERE/compute_erotate_asphere.h +++ b/src/ASPHERE/compute_erotate_asphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(erotate/asphere,ComputeERotateAsphere) - +// clang-format on #else #ifndef LMP_COMPUTE_EROTATE_ASPHERE_H diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h index 61d3162d6c..f2277483d7 100644 --- a/src/ASPHERE/compute_temp_asphere.h +++ b/src/ASPHERE/compute_temp_asphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/asphere,ComputeTempAsphere) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_ASPHERE_H diff --git a/src/ASPHERE/fix_nph_asphere.h b/src/ASPHERE/fix_nph_asphere.h index 7e68e31048..c6796da3a4 100644 --- a/src/ASPHERE/fix_nph_asphere.h +++ b/src/ASPHERE/fix_nph_asphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nph/asphere,FixNPHAsphere) - +// clang-format on #else #ifndef LMP_FIX_NPH_ASPHERE_H diff --git a/src/ASPHERE/fix_npt_asphere.h b/src/ASPHERE/fix_npt_asphere.h index 5a3867e4eb..0d05602c5c 100644 --- a/src/ASPHERE/fix_npt_asphere.h +++ b/src/ASPHERE/fix_npt_asphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/asphere,FixNPTAsphere) - +// clang-format on #else #ifndef LMP_FIX_NPT_ASPHERE_H diff --git a/src/ASPHERE/fix_nve_asphere.h b/src/ASPHERE/fix_nve_asphere.h index f3b3e66429..073ad9c154 100644 --- a/src/ASPHERE/fix_nve_asphere.h +++ b/src/ASPHERE/fix_nve_asphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/asphere,FixNVEAsphere) - +// clang-format on #else #ifndef LMP_FIX_NVE_ASPHERE_H diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h index eb65a928c8..2183e8701d 100644 --- a/src/ASPHERE/fix_nve_asphere_noforce.h +++ b/src/ASPHERE/fix_nve_asphere_noforce.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/asphere/noforce,FixNVEAsphereNoforce) - +// clang-format on #else #ifndef LMP_FIX_NVE_ASPHERE_NOFORCE_H diff --git a/src/ASPHERE/fix_nve_line.h b/src/ASPHERE/fix_nve_line.h index aa1711bbe7..35ab56c350 100644 --- a/src/ASPHERE/fix_nve_line.h +++ b/src/ASPHERE/fix_nve_line.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/line,FixNVELine) - +// clang-format on #else #ifndef LMP_FIX_NVE_LINE_H diff --git a/src/ASPHERE/fix_nve_tri.h b/src/ASPHERE/fix_nve_tri.h index b7f07755b5..f62d7cc827 100644 --- a/src/ASPHERE/fix_nve_tri.h +++ b/src/ASPHERE/fix_nve_tri.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/tri,FixNVETri) - +// clang-format on #else #ifndef LMP_FIX_NVE_TRI_H diff --git a/src/ASPHERE/fix_nvt_asphere.h b/src/ASPHERE/fix_nvt_asphere.h index cd03b3ff63..d04fea9902 100644 --- a/src/ASPHERE/fix_nvt_asphere.h +++ b/src/ASPHERE/fix_nvt_asphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/asphere,FixNVTAsphere) - +// clang-format on #else #ifndef LMP_FIX_NVT_ASPHERE_H diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h index 8e07156ce0..c8e68ac8ec 100644 --- a/src/ASPHERE/pair_gayberne.h +++ b/src/ASPHERE/pair_gayberne.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gayberne,PairGayBerne) - +// clang-format on #else #ifndef LMP_PAIR_GAYBERNE_H diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h index 05e5a92cb1..4e488fb76f 100644 --- a/src/ASPHERE/pair_line_lj.h +++ b/src/ASPHERE/pair_line_lj.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(line/lj,PairLineLJ) - +// clang-format on #else #ifndef LMP_PAIR_LINE_LJ_H diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h index 073c8b840a..c2fbbec3c9 100644 --- a/src/ASPHERE/pair_resquared.h +++ b/src/ASPHERE/pair_resquared.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(resquared,PairRESquared) - +// clang-format on #else #ifndef LMP_PAIR_RESQUARED_H diff --git a/src/ASPHERE/pair_tri_lj.h b/src/ASPHERE/pair_tri_lj.h index a92e0e1f89..0684b86aab 100644 --- a/src/ASPHERE/pair_tri_lj.h +++ b/src/ASPHERE/pair_tri_lj.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tri/lj,PairTriLJ) - +// clang-format on #else #ifndef LMP_PAIR_TRI_LJ_H diff --git a/src/BODY/body_nparticle.h b/src/BODY/body_nparticle.h index 0853dfb341..c8cf53c5d2 100644 --- a/src/BODY/body_nparticle.h +++ b/src/BODY/body_nparticle.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BODY_CLASS - +// clang-format off BodyStyle(nparticle,BodyNparticle) - +// clang-format on #else #ifndef LMP_BODY_NPARTICLE_H diff --git a/src/BODY/body_rounded_polygon.h b/src/BODY/body_rounded_polygon.h index 3bd5925069..bb042e3809 100644 --- a/src/BODY/body_rounded_polygon.h +++ b/src/BODY/body_rounded_polygon.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BODY_CLASS - +// clang-format off BodyStyle(rounded/polygon,BodyRoundedPolygon) - +// clang-format on #else #ifndef LMP_BODY_ROUNDED_POLYGON_H diff --git a/src/BODY/body_rounded_polyhedron.h b/src/BODY/body_rounded_polyhedron.h index ef4508180c..429fe3b6c9 100644 --- a/src/BODY/body_rounded_polyhedron.h +++ b/src/BODY/body_rounded_polyhedron.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BODY_CLASS - +// clang-format off BodyStyle(rounded/polyhedron,BodyRoundedPolyhedron) - +// clang-format on #else #ifndef LMP_BODY_ROUNDED_POLYHEDRON_H diff --git a/src/BODY/compute_body_local.h b/src/BODY/compute_body_local.h index ddbaf3b797..01beea44f1 100644 --- a/src/BODY/compute_body_local.h +++ b/src/BODY/compute_body_local.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(body/local,ComputeBodyLocal) - +// clang-format on #else #ifndef LMP_COMPUTE_BODY_LOCAL_H diff --git a/src/BODY/compute_temp_body.h b/src/BODY/compute_temp_body.h index 1b272eefa7..c7201e1f7b 100644 --- a/src/BODY/compute_temp_body.h +++ b/src/BODY/compute_temp_body.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/body,ComputeTempBody) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_BODY_H diff --git a/src/BODY/fix_nph_body.h b/src/BODY/fix_nph_body.h index 6dcbb470ad..be3ce8f23d 100644 --- a/src/BODY/fix_nph_body.h +++ b/src/BODY/fix_nph_body.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nph/body,FixNPHBody) - +// clang-format on #else #ifndef LMP_FIX_NPH_BODY_H diff --git a/src/BODY/fix_npt_body.h b/src/BODY/fix_npt_body.h index cd4eaff073..f0a96a8784 100644 --- a/src/BODY/fix_npt_body.h +++ b/src/BODY/fix_npt_body.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/body,FixNPTBody) - +// clang-format on #else #ifndef LMP_FIX_NPT_BODY_H diff --git a/src/BODY/fix_nve_body.h b/src/BODY/fix_nve_body.h index efb48df2ea..2e0aca2c63 100644 --- a/src/BODY/fix_nve_body.h +++ b/src/BODY/fix_nve_body.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/body,FixNVEBody) - +// clang-format on #else #ifndef LMP_FIX_NVE_BODY_H diff --git a/src/BODY/fix_nvt_body.h b/src/BODY/fix_nvt_body.h index df27086222..7f457ce773 100644 --- a/src/BODY/fix_nvt_body.h +++ b/src/BODY/fix_nvt_body.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/body,FixNVTBody) - +// clang-format on #else #ifndef LMP_FIX_NVT_BODY_H diff --git a/src/BODY/fix_wall_body_polygon.h b/src/BODY/fix_wall_body_polygon.h index e1b900bd7b..dc66065ee6 100644 --- a/src/BODY/fix_wall_body_polygon.h +++ b/src/BODY/fix_wall_body_polygon.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/body/polygon,FixWallBodyPolygon) - +// clang-format on #else #ifndef LMP_FIX_WALL_BODY_POLYGON_H diff --git a/src/BODY/fix_wall_body_polyhedron.h b/src/BODY/fix_wall_body_polyhedron.h index e3e7c64669..5621c639e1 100644 --- a/src/BODY/fix_wall_body_polyhedron.h +++ b/src/BODY/fix_wall_body_polyhedron.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/body/polyhedron,FixWallBodyPolyhedron) - +// clang-format on #else #ifndef LMP_FIX_WALL_BODY_POLYHERON_H diff --git a/src/BODY/pair_body_nparticle.h b/src/BODY/pair_body_nparticle.h index d396291df2..9040bd6077 100644 --- a/src/BODY/pair_body_nparticle.h +++ b/src/BODY/pair_body_nparticle.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(body/nparticle,PairBodyNparticle) - +// clang-format on #else #ifndef LMP_PAIR_BODY_NPARTICLE_H diff --git a/src/BODY/pair_body_rounded_polygon.h b/src/BODY/pair_body_rounded_polygon.h index 98eda90a88..9afc8225ab 100644 --- a/src/BODY/pair_body_rounded_polygon.h +++ b/src/BODY/pair_body_rounded_polygon.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(body/rounded/polygon,PairBodyRoundedPolygon) - +// clang-format on #else #ifndef LMP_PAIR_BODY_ROUNDED_POLYGON_H diff --git a/src/BODY/pair_body_rounded_polyhedron.h b/src/BODY/pair_body_rounded_polyhedron.h index 332432e533..dd0297db43 100644 --- a/src/BODY/pair_body_rounded_polyhedron.h +++ b/src/BODY/pair_body_rounded_polyhedron.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(body/rounded/polyhedron,PairBodyRoundedPolyhedron) - +// clang-format on #else #ifndef LMP_PAIR_BODY_ROUNDED_POLYHEDRON_H diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h index cfefe507b7..b3c3851000 100644 --- a/src/CLASS2/angle_class2.h +++ b/src/CLASS2/angle_class2.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(class2,AngleClass2) - +// clang-format on #else #ifndef LMP_ANGLE_CLASS2_H diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h index bf15f34cd4..35ded59f2a 100644 --- a/src/CLASS2/bond_class2.h +++ b/src/CLASS2/bond_class2.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(class2,BondClass2) - +// clang-format on #else #ifndef LMP_BOND_CLASS2_H diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index 4169b4a0f6..58b34a65a3 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(class2,DihedralClass2) - +// clang-format on #else #ifndef LMP_DIHEDRAL_CLASS2_H diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index 4fb94f257f..94dd9f525a 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(class2,ImproperClass2) - +// clang-format on #else #ifndef LMP_IMPROPER_CLASS2_H diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h index a0402373c1..af224638f0 100644 --- a/src/CLASS2/pair_lj_class2.h +++ b/src/CLASS2/pair_lj_class2.h @@ -10,9 +10,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2,PairLJClass2) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_H diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index 9fc8b57de7..7badf39cd6 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/coul/cut,PairLJClass2CoulCut) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_CUT_H diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index 47e8077afe..1f9da21e58 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/coul/long,PairLJClass2CoulLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_H diff --git a/src/COLLOID/fix_wall_colloid.h b/src/COLLOID/fix_wall_colloid.h index 92691a95e9..de8362ba0b 100644 --- a/src/COLLOID/fix_wall_colloid.h +++ b/src/COLLOID/fix_wall_colloid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/colloid,FixWallColloid) - +// clang-format on #else #ifndef LMP_FIX_WALL_COLLOID_H diff --git a/src/COLLOID/pair_brownian.h b/src/COLLOID/pair_brownian.h index 8d3795c7fa..95b2b3a3c8 100644 --- a/src/COLLOID/pair_brownian.h +++ b/src/COLLOID/pair_brownian.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(brownian,PairBrownian) - +// clang-format on #else #ifndef LMP_PAIR_BROWNIAN_H diff --git a/src/COLLOID/pair_brownian_poly.h b/src/COLLOID/pair_brownian_poly.h index 875ce5b75d..c0f3f724fc 100644 --- a/src/COLLOID/pair_brownian_poly.h +++ b/src/COLLOID/pair_brownian_poly.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(brownian/poly,PairBrownianPoly) - +// clang-format on #else #ifndef LMP_PAIR_BROWNIAN_POLY_H diff --git a/src/COLLOID/pair_colloid.h b/src/COLLOID/pair_colloid.h index 6b52abe7db..8a955cc953 100644 --- a/src/COLLOID/pair_colloid.h +++ b/src/COLLOID/pair_colloid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(colloid,PairColloid) - +// clang-format on #else #ifndef LMP_PAIR_COLLOID_H diff --git a/src/COLLOID/pair_lubricate.h b/src/COLLOID/pair_lubricate.h index 2c66b7e324..f6cadbe4c8 100644 --- a/src/COLLOID/pair_lubricate.h +++ b/src/COLLOID/pair_lubricate.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lubricate,PairLubricate) - +// clang-format on #else #ifndef LMP_PAIR_LUBRICATE_H diff --git a/src/COLLOID/pair_lubricateU.h b/src/COLLOID/pair_lubricateU.h index f588e21cda..7f393ab258 100644 --- a/src/COLLOID/pair_lubricateU.h +++ b/src/COLLOID/pair_lubricateU.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lubricateU,PairLubricateU) - +// clang-format on #else #ifndef LMP_PAIR_LUBRICATEU_H diff --git a/src/COLLOID/pair_lubricateU_poly.h b/src/COLLOID/pair_lubricateU_poly.h index 35d5ad082a..505c063879 100644 --- a/src/COLLOID/pair_lubricateU_poly.h +++ b/src/COLLOID/pair_lubricateU_poly.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lubricateU/poly,PairLubricateUPoly) - +// clang-format on #else #ifndef LMP_PAIR_LUBRICATEU_POLY_H diff --git a/src/COLLOID/pair_lubricate_poly.h b/src/COLLOID/pair_lubricate_poly.h index add7d2e3e3..dc3d03aa2f 100644 --- a/src/COLLOID/pair_lubricate_poly.h +++ b/src/COLLOID/pair_lubricate_poly.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lubricate/poly,PairLubricatePoly) - +// clang-format on #else #ifndef LMP_PAIR_LUBRICATE_POLY_H diff --git a/src/COLLOID/pair_yukawa_colloid.h b/src/COLLOID/pair_yukawa_colloid.h index 72ee88e7b6..0423ad2318 100644 --- a/src/COLLOID/pair_yukawa_colloid.h +++ b/src/COLLOID/pair_yukawa_colloid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(yukawa/colloid,PairYukawaColloid) - +// clang-format on #else #ifndef LMP_PAIR_YUKAWA_COLLOID_H diff --git a/src/COMPRESS/dump_atom_gz.h b/src/COMPRESS/dump_atom_gz.h index 7aa42ced5a..fcd091118b 100644 --- a/src/COMPRESS/dump_atom_gz.h +++ b/src/COMPRESS/dump_atom_gz.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(atom/gz,DumpAtomGZ) - +// clang-format on #else #ifndef LMP_DUMP_ATOM_GZ_H diff --git a/src/COMPRESS/dump_atom_zstd.h b/src/COMPRESS/dump_atom_zstd.h index a1ff05f040..ab2b4ba7ce 100644 --- a/src/COMPRESS/dump_atom_zstd.h +++ b/src/COMPRESS/dump_atom_zstd.h @@ -18,9 +18,9 @@ #ifdef LAMMPS_ZSTD #ifdef DUMP_CLASS - +// clang-format off DumpStyle(atom/zstd,DumpAtomZstd) - +// clang-format on #else #ifndef LMP_DUMP_ATOM_ZSTD_H diff --git a/src/COMPRESS/dump_cfg_gz.h b/src/COMPRESS/dump_cfg_gz.h index 2294198340..3b3abfe400 100644 --- a/src/COMPRESS/dump_cfg_gz.h +++ b/src/COMPRESS/dump_cfg_gz.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(cfg/gz,DumpCFGGZ) - +// clang-format on #else #ifndef LMP_DUMP_CFG_GZ_H diff --git a/src/COMPRESS/dump_cfg_zstd.h b/src/COMPRESS/dump_cfg_zstd.h index 1caf5ce657..93caff2023 100644 --- a/src/COMPRESS/dump_cfg_zstd.h +++ b/src/COMPRESS/dump_cfg_zstd.h @@ -17,9 +17,9 @@ #ifdef LAMMPS_ZSTD #ifdef DUMP_CLASS - +// clang-format off DumpStyle(cfg/zstd,DumpCFGZstd) - +// clang-format on #else #ifndef LMP_DUMP_CFG_ZSTD_H diff --git a/src/COMPRESS/dump_custom_gz.h b/src/COMPRESS/dump_custom_gz.h index a8e499891c..e02a5c2be9 100644 --- a/src/COMPRESS/dump_custom_gz.h +++ b/src/COMPRESS/dump_custom_gz.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(custom/gz,DumpCustomGZ) - +// clang-format on #else #ifndef LMP_DUMP_CUSTOM_GZ_H diff --git a/src/COMPRESS/dump_custom_zstd.h b/src/COMPRESS/dump_custom_zstd.h index 679a908192..7ff21f708b 100644 --- a/src/COMPRESS/dump_custom_zstd.h +++ b/src/COMPRESS/dump_custom_zstd.h @@ -18,9 +18,9 @@ #ifdef LAMMPS_ZSTD #ifdef DUMP_CLASS - +// clang-format off DumpStyle(custom/zstd,DumpCustomZstd) - +// clang-format on #else #ifndef LMP_DUMP_CUSTOM_ZSTD_H diff --git a/src/COMPRESS/dump_local_gz.h b/src/COMPRESS/dump_local_gz.h index 93b605e0b9..6a28cc6fe0 100644 --- a/src/COMPRESS/dump_local_gz.h +++ b/src/COMPRESS/dump_local_gz.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(local/gz,DumpLocalGZ) - +// clang-format on #else #ifndef LMP_DUMP_LOCAL_GZ_H diff --git a/src/COMPRESS/dump_local_zstd.h b/src/COMPRESS/dump_local_zstd.h index 9d192679ee..4cbb4c0275 100644 --- a/src/COMPRESS/dump_local_zstd.h +++ b/src/COMPRESS/dump_local_zstd.h @@ -18,9 +18,9 @@ #ifdef LAMMPS_ZSTD #ifdef DUMP_CLASS - +// clang-format off DumpStyle(local/zstd,DumpLocalZstd) - +// clang-format on #else #ifndef LMP_DUMP_LOCAL_ZSTD_H diff --git a/src/COMPRESS/dump_xyz_gz.h b/src/COMPRESS/dump_xyz_gz.h index 02903ddb8e..d293b667c4 100644 --- a/src/COMPRESS/dump_xyz_gz.h +++ b/src/COMPRESS/dump_xyz_gz.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(xyz/gz,DumpXYZGZ) - +// clang-format on #else #ifndef LMP_DUMP_XYZ_GZ_H diff --git a/src/COMPRESS/dump_xyz_zstd.h b/src/COMPRESS/dump_xyz_zstd.h index 56204c350b..898c0b1d32 100644 --- a/src/COMPRESS/dump_xyz_zstd.h +++ b/src/COMPRESS/dump_xyz_zstd.h @@ -18,9 +18,9 @@ #ifdef LAMMPS_ZSTD #ifdef DUMP_CLASS - +// clang-format off DumpStyle(xyz/zstd,DumpXYZZstd) - +// clang-format on #else #ifndef LMP_DUMP_XYZ_ZSTD_H diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h index c05d96415b..57b6dfe7fd 100644 --- a/src/CORESHELL/compute_temp_cs.h +++ b/src/CORESHELL/compute_temp_cs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/cs,ComputeTempCS) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_CS_H diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.h b/src/CORESHELL/pair_born_coul_dsf_cs.h index a3bd036fc6..8438b1c299 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.h +++ b/src/CORESHELL/pair_born_coul_dsf_cs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/dsf/cs,PairBornCoulDSFCS) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_DSF_CS_H diff --git a/src/CORESHELL/pair_born_coul_long_cs.h b/src/CORESHELL/pair_born_coul_long_cs.h index fdf50e0d88..8543cbba12 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.h +++ b/src/CORESHELL/pair_born_coul_long_cs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/long/cs,PairBornCoulLongCS) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_LONG_CS_H diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.h b/src/CORESHELL/pair_born_coul_wolf_cs.h index a6e2625942..f09792b39a 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.h +++ b/src/CORESHELL/pair_born_coul_wolf_cs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/wolf/cs,PairBornCoulWolfCS) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_WOLF_CS_H diff --git a/src/CORESHELL/pair_buck_coul_long_cs.h b/src/CORESHELL/pair_buck_coul_long_cs.h index bdca1fe5a8..6ace9fc654 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.h +++ b/src/CORESHELL/pair_buck_coul_long_cs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/long/cs,PairBuckCoulLongCS) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_LONG_CS_H diff --git a/src/CORESHELL/pair_coul_long_cs.h b/src/CORESHELL/pair_coul_long_cs.h index 377c025000..b67c2d2ee8 100644 --- a/src/CORESHELL/pair_coul_long_cs.h +++ b/src/CORESHELL/pair_coul_long_cs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/long/cs,PairCoulLongCS) - +// clang-format on #else #ifndef LMP_PAIR_COUL_LONG_CS_H diff --git a/src/CORESHELL/pair_coul_wolf_cs.h b/src/CORESHELL/pair_coul_wolf_cs.h index b6369d4091..d44113ecf6 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.h +++ b/src/CORESHELL/pair_coul_wolf_cs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/wolf/cs,PairCoulWolfCS) - +// clang-format on #else #ifndef LMP_PAIR_COUL_WOLF_CS_H_ diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.h b/src/CORESHELL/pair_lj_class2_coul_long_cs.h index 50833881ec..806804b220 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/coul/long/cs,PairLJClass2CoulLongCS) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_CS_H diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.h b/src/CORESHELL/pair_lj_cut_coul_long_cs.h index e9fbc151d0..efbba74105 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/long/cs,PairLJCutCoulLongCS) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_LONG_CS_H diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index 5239b8c13b..d3a43cc68e 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(dipole,AtomVecDipole) - +// clang-format on #else #ifndef LMP_ATOM_VEC_DIPOLE_H diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.h b/src/DIPOLE/pair_lj_cut_dipole_cut.h index 70e898f3eb..3c07d173af 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.h +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/dipole/cut,PairLJCutDipoleCut) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_DIPOLE_CUT_H diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.h b/src/DIPOLE/pair_lj_cut_dipole_long.h index 9997aa05fb..4639748a89 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_long.h +++ b/src/DIPOLE/pair_lj_cut_dipole_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/dipole/long,PairLJCutDipoleLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_DIPOLE_LONG_H diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h index 012b2b546e..ccdc081fd9 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.h +++ b/src/DIPOLE/pair_lj_long_dipole_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/long/dipole/long,PairLJLongDipoleLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_LONG_DIPOLE_LONG_H diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index 594a9fc144..d7bfa587d6 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(GPU,FixGPU) - +// clang-format on #else #ifndef LMP_FIX_GPU_H diff --git a/src/GPU/fix_npt_gpu.h b/src/GPU/fix_npt_gpu.h index 1b9f7066ac..4c6398d442 100644 --- a/src/GPU/fix_npt_gpu.h +++ b/src/GPU/fix_npt_gpu.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/gpu,FixNPTGPU) - +// clang-format on #else #ifndef LMP_FIX_NPT_GPU_H diff --git a/src/GPU/fix_nve_asphere_gpu.h b/src/GPU/fix_nve_asphere_gpu.h index 55b412c851..aa9beaf03b 100644 --- a/src/GPU/fix_nve_asphere_gpu.h +++ b/src/GPU/fix_nve_asphere_gpu.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/asphere/gpu,FixNVEAsphereGPU) - +// clang-format on #else #ifndef LMP_FIX_NVE_ASPHERE_GPU_H diff --git a/src/GPU/fix_nve_gpu.h b/src/GPU/fix_nve_gpu.h index 671e3a1376..a5c142bd02 100644 --- a/src/GPU/fix_nve_gpu.h +++ b/src/GPU/fix_nve_gpu.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/gpu,FixNVEGPU) - +// clang-format on #else #ifndef LMP_FIX_NVE_GPU_H diff --git a/src/GPU/fix_nvt_gpu.h b/src/GPU/fix_nvt_gpu.h index 2623f92197..598497336f 100644 --- a/src/GPU/fix_nvt_gpu.h +++ b/src/GPU/fix_nvt_gpu.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/gpu,FixNVTGPU) - +// clang-format on #else #ifndef LMP_FIX_NVT_GPU_H diff --git a/src/GPU/pair_beck_gpu.h b/src/GPU/pair_beck_gpu.h index 3500c7f765..fa6e81a556 100644 --- a/src/GPU/pair_beck_gpu.h +++ b/src/GPU/pair_beck_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(beck/gpu,PairBeckGPU) - +// clang-format on #else #ifndef LMP_PAIR_BECK_GPU_H diff --git a/src/GPU/pair_born_coul_long_cs_gpu.h b/src/GPU/pair_born_coul_long_cs_gpu.h index db8d015bce..f403fbe5c4 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.h +++ b/src/GPU/pair_born_coul_long_cs_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/long/cs/gpu,PairBornCoulLongCSGPU) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_LONG_CS_GPU_H diff --git a/src/GPU/pair_born_coul_long_gpu.h b/src/GPU/pair_born_coul_long_gpu.h index d9734fc401..46f100b776 100644 --- a/src/GPU/pair_born_coul_long_gpu.h +++ b/src/GPU/pair_born_coul_long_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/long/gpu,PairBornCoulLongGPU) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_LONG_GPU_H diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.h b/src/GPU/pair_born_coul_wolf_cs_gpu.h index 92f6b163ab..ab252c82c3 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.h +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/wolf/cs/gpu,PairBornCoulWolfCSGPU) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_WOLF_CS_GPU_H diff --git a/src/GPU/pair_born_coul_wolf_gpu.h b/src/GPU/pair_born_coul_wolf_gpu.h index 6ca528c606..0365fb1d44 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.h +++ b/src/GPU/pair_born_coul_wolf_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/wolf/gpu,PairBornCoulWolfGPU) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_WOLF_GPU_H diff --git a/src/GPU/pair_born_gpu.h b/src/GPU/pair_born_gpu.h index 31aa978761..048fe8e1aa 100644 --- a/src/GPU/pair_born_gpu.h +++ b/src/GPU/pair_born_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/gpu,PairBornGPU) - +// clang-format on #else #ifndef LMP_PAIR_BORN_GPU_H diff --git a/src/GPU/pair_buck_coul_cut_gpu.h b/src/GPU/pair_buck_coul_cut_gpu.h index 9e81a88b19..094835dd6c 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.h +++ b/src/GPU/pair_buck_coul_cut_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/cut/gpu,PairBuckCoulCutGPU) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_CUT_GPU_H diff --git a/src/GPU/pair_buck_coul_long_gpu.h b/src/GPU/pair_buck_coul_long_gpu.h index 741aaeb641..32bc0f57f8 100644 --- a/src/GPU/pair_buck_coul_long_gpu.h +++ b/src/GPU/pair_buck_coul_long_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/long/gpu,PairBuckCoulLongGPU) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_LONG_GPU_H diff --git a/src/GPU/pair_buck_gpu.h b/src/GPU/pair_buck_gpu.h index 5b29bc7125..1718863a3d 100644 --- a/src/GPU/pair_buck_gpu.h +++ b/src/GPU/pair_buck_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/gpu,PairBuckGPU) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_GPU_H diff --git a/src/GPU/pair_colloid_gpu.h b/src/GPU/pair_colloid_gpu.h index 6face4ea25..c5acfd0bd7 100644 --- a/src/GPU/pair_colloid_gpu.h +++ b/src/GPU/pair_colloid_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(colloid/gpu,PairColloidGPU) - +// clang-format on #else #ifndef LMP_PAIR_COLLOID_GPU_H diff --git a/src/GPU/pair_coul_cut_gpu.h b/src/GPU/pair_coul_cut_gpu.h index 10b1f4510e..20a16d00f2 100644 --- a/src/GPU/pair_coul_cut_gpu.h +++ b/src/GPU/pair_coul_cut_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/cut/gpu,PairCoulCutGPU) - +// clang-format on #else #ifndef LMP_PAIR_COUL_CUT_GPU_H diff --git a/src/GPU/pair_coul_debye_gpu.h b/src/GPU/pair_coul_debye_gpu.h index 1fe4a05c8d..e54bc659b2 100644 --- a/src/GPU/pair_coul_debye_gpu.h +++ b/src/GPU/pair_coul_debye_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/debye/gpu,PairCoulDebyeGPU) - +// clang-format on #else #ifndef LMP_PAIR_COUL_DEBYE_GPU_H diff --git a/src/GPU/pair_coul_dsf_gpu.h b/src/GPU/pair_coul_dsf_gpu.h index 413ef2468e..9de9f0be55 100644 --- a/src/GPU/pair_coul_dsf_gpu.h +++ b/src/GPU/pair_coul_dsf_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/dsf/gpu,PairCoulDSFGPU) - +// clang-format on #else #ifndef LMP_PAIR_COUL_DSF_GPU_H diff --git a/src/GPU/pair_coul_long_cs_gpu.h b/src/GPU/pair_coul_long_cs_gpu.h index 8e712e384c..e3b261bbd9 100644 --- a/src/GPU/pair_coul_long_cs_gpu.h +++ b/src/GPU/pair_coul_long_cs_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/long/cs/gpu,PairCoulLongCSGPU) - +// clang-format on #else #ifndef LMP_PAIR_COUL_LONG_CS_GPU_H diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h index 6e580302de..5da1ed4012 100644 --- a/src/GPU/pair_coul_long_gpu.h +++ b/src/GPU/pair_coul_long_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/long/gpu,PairCoulLongGPU) - +// clang-format on #else #ifndef LMP_PAIR_COUL_LONG_GPU_H diff --git a/src/GPU/pair_dpd_gpu.h b/src/GPU/pair_dpd_gpu.h index a83d30101c..3dea2e5153 100644 --- a/src/GPU/pair_dpd_gpu.h +++ b/src/GPU/pair_dpd_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dpd/gpu,PairDPDGPU) - +// clang-format on #else #ifndef LMP_PAIR_DPD_GPU_H diff --git a/src/GPU/pair_dpd_tstat_gpu.h b/src/GPU/pair_dpd_tstat_gpu.h index e59e767f6a..689087a8d1 100644 --- a/src/GPU/pair_dpd_tstat_gpu.h +++ b/src/GPU/pair_dpd_tstat_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dpd/tstat/gpu,PairDPDTstatGPU) - +// clang-format on #else #ifndef LMP_PAIR_DPD_TSTAT_GPU_H diff --git a/src/GPU/pair_eam_alloy_gpu.h b/src/GPU/pair_eam_alloy_gpu.h index 250e1f5540..5f02d87c76 100644 --- a/src/GPU/pair_eam_alloy_gpu.h +++ b/src/GPU/pair_eam_alloy_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/alloy/gpu,PairEAMAlloyGPU) - +// clang-format on #else #ifndef LMP_PAIR_EAM_ALLOY_GPU_H diff --git a/src/GPU/pair_eam_fs_gpu.h b/src/GPU/pair_eam_fs_gpu.h index 819f37e554..e4141b793a 100644 --- a/src/GPU/pair_eam_fs_gpu.h +++ b/src/GPU/pair_eam_fs_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/fs/gpu,PairEAMFSGPU) - +// clang-format on #else #ifndef LMP_PAIR_EAM_FS_GPU_H diff --git a/src/GPU/pair_eam_gpu.h b/src/GPU/pair_eam_gpu.h index 857b5d59b1..8dc5d8b3a9 100644 --- a/src/GPU/pair_eam_gpu.h +++ b/src/GPU/pair_eam_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/gpu,PairEAMGPU) - +// clang-format on #else #ifndef LMP_PAIR_EAM_GPU_H diff --git a/src/GPU/pair_gauss_gpu.h b/src/GPU/pair_gauss_gpu.h index 5fe30a68bd..56b42dd995 100644 --- a/src/GPU/pair_gauss_gpu.h +++ b/src/GPU/pair_gauss_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gauss/gpu,PairGaussGPU) - +// clang-format on #else #ifndef LMP_PAIR_GAUSS_GPU_H diff --git a/src/GPU/pair_gayberne_gpu.h b/src/GPU/pair_gayberne_gpu.h index d86a9c2187..8c90d36964 100644 --- a/src/GPU/pair_gayberne_gpu.h +++ b/src/GPU/pair_gayberne_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gayberne/gpu,PairGayBerneGPU) - +// clang-format on #else #ifndef LMP_PAIR_GAYBERNE_GPU_H diff --git a/src/GPU/pair_lj96_cut_gpu.h b/src/GPU/pair_lj96_cut_gpu.h index 2296e04212..6e1d5b92ec 100644 --- a/src/GPU/pair_lj96_cut_gpu.h +++ b/src/GPU/pair_lj96_cut_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj96/cut/gpu,PairLJ96CutGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_96_GPU_H diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h index 3e84d9abaf..b0115ec746 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/charmm/gpu,PairLJCharmmCoulCharmmGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_GPU_H diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h index 910646a2c8..03e92ffd52 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/long/gpu,PairLJCharmmCoulLongGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_GPU_H diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h index 6c171c0498..2a5e9d86e8 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.h +++ b/src/GPU/pair_lj_class2_coul_long_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/coul/long/gpu,PairLJClass2CoulLongGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_GPU_H diff --git a/src/GPU/pair_lj_class2_gpu.h b/src/GPU/pair_lj_class2_gpu.h index 46eda57f17..7af392104e 100644 --- a/src/GPU/pair_lj_class2_gpu.h +++ b/src/GPU/pair_lj_class2_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/gpu,PairLJClass2GPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_GPU_H diff --git a/src/GPU/pair_lj_cubic_gpu.h b/src/GPU/pair_lj_cubic_gpu.h index 855c1282e5..bc308fafc6 100644 --- a/src/GPU/pair_lj_cubic_gpu.h +++ b/src/GPU/pair_lj_cubic_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cubic/gpu,PairLJCubicGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUBIC_GPU_H diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.h b/src/GPU/pair_lj_cut_coul_cut_gpu.h index 7efe61f18a..3216880518 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.h +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/cut/gpu,PairLJCutCoulCutGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_CUT_GPU_H diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.h b/src/GPU/pair_lj_cut_coul_debye_gpu.h index 12ac8b64cc..5daef3aa78 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.h +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/debye/gpu,PairLJCutCoulDebyeGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_DEBYE_GPU_H diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.h b/src/GPU/pair_lj_cut_coul_dsf_gpu.h index e86d008c29..5cfc98d3a8 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.h +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/dsf/gpu,PairLJCutCoulDSFGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_DSF_GPU_H diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h index eefb1c928d..f4df9b4759 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.h +++ b/src/GPU/pair_lj_cut_coul_long_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/long/gpu,PairLJCutCoulLongGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_LONG_GPU_H diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.h b/src/GPU/pair_lj_cut_coul_msm_gpu.h index b8d7382333..cf26d3502b 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.h +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/msm/gpu,PairLJCutCoulMSMGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_MSM_GPU_H diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.h b/src/GPU/pair_lj_cut_dipole_cut_gpu.h index 6ddfff47f0..cce1f109ba 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/dipole/cut/gpu,PairLJCutDipoleCutGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_DIPOLE_CUT_GPU_H diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.h b/src/GPU/pair_lj_cut_dipole_long_gpu.h index 44695fcd28..aa7bd83ed8 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/dipole/long/gpu,PairLJCutDipoleLongGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_DIPOLE_LONG_GPU_H diff --git a/src/GPU/pair_lj_cut_gpu.h b/src/GPU/pair_lj_cut_gpu.h index b86946f149..b4cfa07db2 100644 --- a/src/GPU/pair_lj_cut_gpu.h +++ b/src/GPU/pair_lj_cut_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/gpu,PairLJCutGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_LIGHT_GPU_H diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h index 87ddce85bb..3624dc449a 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.h +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/tip4p/long/gpu,PairLJCutTIP4PLongGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_TIP4P_LONG_GPU_H diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.h b/src/GPU/pair_lj_expand_coul_long_gpu.h index 662da29786..29578a2ad6 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.h +++ b/src/GPU/pair_lj_expand_coul_long_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/expand/coul/long/gpu,PairLJExpandCoulLongGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_EXPAND_COUL_LONG_GPU_H diff --git a/src/GPU/pair_lj_expand_gpu.h b/src/GPU/pair_lj_expand_gpu.h index 7e1536f366..ea54108b6a 100644 --- a/src/GPU/pair_lj_expand_gpu.h +++ b/src/GPU/pair_lj_expand_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/expand/gpu,PairLJExpandGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJE_LIGHT_GPU_H diff --git a/src/GPU/pair_lj_gromacs_gpu.h b/src/GPU/pair_lj_gromacs_gpu.h index 689abc0223..9779aae14d 100644 --- a/src/GPU/pair_lj_gromacs_gpu.h +++ b/src/GPU/pair_lj_gromacs_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/gromacs/gpu,PairLJGromacsGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_GROMACS_GPU_H diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.h b/src/GPU/pair_lj_sdk_coul_long_gpu.h index 10a45c3c8d..5d28bbbb3f 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.h +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sdk/coul/long/gpu,PairLJSDKCoulLongGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H diff --git a/src/GPU/pair_lj_sdk_gpu.h b/src/GPU/pair_lj_sdk_gpu.h index dcbb82bca6..b26d188abd 100644 --- a/src/GPU/pair_lj_sdk_gpu.h +++ b/src/GPU/pair_lj_sdk_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sdk/gpu,PairLJSDKGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SDK_GPU_H diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.h b/src/GPU/pair_lj_sf_dipole_sf_gpu.h index 050fa472fc..a6fd5f0d69 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.h +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sf/dipole/sf/gpu,PairLJSFDipoleSFGPU) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SF_DIPOLE_SF_GPU_H diff --git a/src/GPU/pair_mie_cut_gpu.h b/src/GPU/pair_mie_cut_gpu.h index 4520895ed5..a9ffbc76ef 100644 --- a/src/GPU/pair_mie_cut_gpu.h +++ b/src/GPU/pair_mie_cut_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(mie/cut/gpu,PairMIECutGPU) - +// clang-format on #else #ifndef LMP_PAIR_MIE_CUT_GPU_H diff --git a/src/GPU/pair_morse_gpu.h b/src/GPU/pair_morse_gpu.h index 663b4b8c6b..5fc2739b09 100644 --- a/src/GPU/pair_morse_gpu.h +++ b/src/GPU/pair_morse_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(morse/gpu,PairMorseGPU) - +// clang-format on #else #ifndef LMP_PAIR_MORSE_GPU_H diff --git a/src/GPU/pair_resquared_gpu.h b/src/GPU/pair_resquared_gpu.h index 40bbee1f4f..c6c634ff22 100644 --- a/src/GPU/pair_resquared_gpu.h +++ b/src/GPU/pair_resquared_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(resquared/gpu,PairRESquaredGPU) - +// clang-format on #else #ifndef LMP_PAIR_RESQUARED_GPU_H diff --git a/src/GPU/pair_soft_gpu.h b/src/GPU/pair_soft_gpu.h index 401d1035fd..7519b8fecc 100644 --- a/src/GPU/pair_soft_gpu.h +++ b/src/GPU/pair_soft_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(soft/gpu,PairSoftGPU) - +// clang-format on #else #ifndef LMP_PAIR_SOFT_GPU_H diff --git a/src/GPU/pair_sw_gpu.h b/src/GPU/pair_sw_gpu.h index a5eea58cf9..02afd6729e 100644 --- a/src/GPU/pair_sw_gpu.h +++ b/src/GPU/pair_sw_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sw/gpu,PairSWGPU) - +// clang-format on #else #ifndef LMP_PAIR_SW_GPU_H diff --git a/src/GPU/pair_table_gpu.h b/src/GPU/pair_table_gpu.h index 255e7a9cce..ef13209ba0 100644 --- a/src/GPU/pair_table_gpu.h +++ b/src/GPU/pair_table_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(table/gpu,PairTableGPU) - +// clang-format on #else #ifndef LMP_PAIR_TABLE_GPU_H diff --git a/src/GPU/pair_tersoff_gpu.h b/src/GPU/pair_tersoff_gpu.h index c44ed5f5f2..5790b649e4 100644 --- a/src/GPU/pair_tersoff_gpu.h +++ b/src/GPU/pair_tersoff_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/gpu,PairTersoffGPU) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_GPU_H diff --git a/src/GPU/pair_tersoff_mod_gpu.h b/src/GPU/pair_tersoff_mod_gpu.h index 7a9ebb6a8a..ff10d03876 100644 --- a/src/GPU/pair_tersoff_mod_gpu.h +++ b/src/GPU/pair_tersoff_mod_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/mod/gpu,PairTersoffMODGPU) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_MOD_GPU_H diff --git a/src/GPU/pair_tersoff_zbl_gpu.h b/src/GPU/pair_tersoff_zbl_gpu.h index 9e0547b495..893653c8cb 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.h +++ b/src/GPU/pair_tersoff_zbl_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/zbl/gpu,PairTersoffZBLGPU) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_ZBL_GPU_H diff --git a/src/GPU/pair_ufm_gpu.h b/src/GPU/pair_ufm_gpu.h index 766a0a1e75..a0098b5398 100644 --- a/src/GPU/pair_ufm_gpu.h +++ b/src/GPU/pair_ufm_gpu.h @@ -18,9 +18,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(ufm/gpu,PairUFMGPU) - +// clang-format on #else #ifndef LMP_PAIR_UFM_GPU_H diff --git a/src/GPU/pair_vashishta_gpu.h b/src/GPU/pair_vashishta_gpu.h index 540b7306ba..e4d8b17581 100644 --- a/src/GPU/pair_vashishta_gpu.h +++ b/src/GPU/pair_vashishta_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(vashishta/gpu,PairVashishtaGPU) - +// clang-format on #else #ifndef LMP_PAIR_VASHISHTA_GPU_H diff --git a/src/GPU/pair_yukawa_colloid_gpu.h b/src/GPU/pair_yukawa_colloid_gpu.h index d11a45af19..a2b21377dd 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.h +++ b/src/GPU/pair_yukawa_colloid_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(yukawa/colloid/gpu,PairYukawaColloidGPU) - +// clang-format on #else #ifndef LMP_PAIR_YUKAWA_COLLOID_GPU_H diff --git a/src/GPU/pair_yukawa_gpu.h b/src/GPU/pair_yukawa_gpu.h index d7bcccc9c1..ee38b57c33 100644 --- a/src/GPU/pair_yukawa_gpu.h +++ b/src/GPU/pair_yukawa_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(yukawa/gpu,PairYukawaGPU) - +// clang-format on #else #ifndef LMP_PAIR_YUKAWA_GPU_H diff --git a/src/GPU/pair_zbl_gpu.h b/src/GPU/pair_zbl_gpu.h index ec1c3044f0..ddecda4625 100644 --- a/src/GPU/pair_zbl_gpu.h +++ b/src/GPU/pair_zbl_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(zbl/gpu,PairZBLGPU) - +// clang-format on #else #ifndef LMP_PAIR_ZBL_GPU_H diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h index f6f4ab0ef2..690d03a650 100644 --- a/src/GPU/pppm_gpu.h +++ b/src/GPU/pppm_gpu.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/gpu,PPPMGPU) - +// clang-format on #else #ifndef LMP_PPPM_GPU_H diff --git a/src/GRANULAR/fix_freeze.h b/src/GRANULAR/fix_freeze.h index 4cf36ffc4e..0ec0a601f5 100644 --- a/src/GRANULAR/fix_freeze.h +++ b/src/GRANULAR/fix_freeze.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(freeze,FixFreeze) - +// clang-format on #else #ifndef LMP_FIX_FREEZE_H diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 8ea69a936a..534e6031ca 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(pour,FixPour) - +// clang-format on #else #ifndef LMP_FIX_POUR_H diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index 560067aa11..29fdbbe7ca 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/gran,FixWallGran) - +// clang-format on #else #ifndef LMP_FIX_WALL_GRAN_H diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index 2be9b1f693..012efefee6 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/gran/region,FixWallGranRegion) - +// clang-format on #else #ifndef LMP_FIX_WALL_GRAN_REGION_H diff --git a/src/GRANULAR/pair_gran_hertz_history.h b/src/GRANULAR/pair_gran_hertz_history.h index b813149c7c..d5ba742aaa 100644 --- a/src/GRANULAR/pair_gran_hertz_history.h +++ b/src/GRANULAR/pair_gran_hertz_history.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gran/hertz/history,PairGranHertzHistory) - +// clang-format on #else #ifndef LMP_PAIR_GRAN_HERTZ_HISTORY_H diff --git a/src/GRANULAR/pair_gran_hooke.h b/src/GRANULAR/pair_gran_hooke.h index a2d9cf4c3e..64ee046bb6 100644 --- a/src/GRANULAR/pair_gran_hooke.h +++ b/src/GRANULAR/pair_gran_hooke.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gran/hooke,PairGranHooke) - +// clang-format on #else #ifndef LMP_PAIR_GRAN_HOOKE_H diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h index 70c8c469ca..9eda3bc03e 100644 --- a/src/GRANULAR/pair_gran_hooke_history.h +++ b/src/GRANULAR/pair_gran_hooke_history.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gran/hooke/history,PairGranHookeHistory) - +// clang-format on #else #ifndef LMP_PAIR_GRAN_HOOKE_HISTORY_H diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 213d4d8c87..e7dd30177e 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(granular,PairGranular) - +// clang-format on #else #ifndef LMP_PAIR_GRANULAR_H diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h index 7244bd1b5f..3e707e4ee1 100644 --- a/src/KIM/fix_store_kim.h +++ b/src/KIM/fix_store_kim.h @@ -56,9 +56,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(STORE/KIM,FixStoreKIM) - +// clang-format on #else #ifndef LMP_FIX_STORE_KIM_H diff --git a/src/KIM/kim_command.h b/src/KIM/kim_command.h index f54ce58c22..33cb2d4478 100644 --- a/src/KIM/kim_command.h +++ b/src/KIM/kim_command.h @@ -54,9 +54,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(kim,KimCommand) - +// clang-format on #else #ifndef LMP_KIM_COMMAND_H diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index b769107b71..c6f0e9de19 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -54,9 +54,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(kim,PairKIM) - +// clang-format on #else #ifndef LMP_PAIR_KIM_H diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h index 7abb1d0ad2..6157a4001a 100644 --- a/src/KOKKOS/angle_charmm_kokkos.h +++ b/src/KOKKOS/angle_charmm_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(charmm/kk,AngleCharmmKokkos) AngleStyle(charmm/kk/device,AngleCharmmKokkos) AngleStyle(charmm/kk/host,AngleCharmmKokkos) - +// clang-format on #else #ifndef LMP_ANGLE_CHARMM_KOKKOS_H diff --git a/src/KOKKOS/angle_class2_kokkos.h b/src/KOKKOS/angle_class2_kokkos.h index adc5ec7f4a..9749631b7a 100644 --- a/src/KOKKOS/angle_class2_kokkos.h +++ b/src/KOKKOS/angle_class2_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(class2/kk,AngleClass2Kokkos) AngleStyle(class2/kk/device,AngleClass2Kokkos) AngleStyle(class2/kk/host,AngleClass2Kokkos) - +// clang-format on #else #ifndef LMP_ANGLE_CLASS2_KOKKOS_H diff --git a/src/KOKKOS/angle_cosine_kokkos.h b/src/KOKKOS/angle_cosine_kokkos.h index 0d1eb863e1..1f6f965c60 100644 --- a/src/KOKKOS/angle_cosine_kokkos.h +++ b/src/KOKKOS/angle_cosine_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/kk,AngleCosineKokkos) AngleStyle(cosine/kk/device,AngleCosineKokkos) AngleStyle(cosine/kk/host,AngleCosineKokkos) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_KOKKOS_H diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h index a826e28ff1..b8f7f3cc3f 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.h +++ b/src/KOKKOS/angle_harmonic_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(harmonic/kk,AngleHarmonicKokkos) AngleStyle(harmonic/kk/device,AngleHarmonicKokkos) AngleStyle(harmonic/kk/host,AngleHarmonicKokkos) - +// clang-format on #else #ifndef LMP_ANGLE_HARMONIC_KOKKOS_H diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index fcaaf5659e..0539ac401b 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(angle/kk,AtomVecAngleKokkos) AtomStyle(angle/kk/device,AtomVecAngleKokkos) AtomStyle(angle/kk/host,AtomVecAngleKokkos) - +// clang-format on #else #ifndef LMP_ATOM_VEC_ANGLE_KOKKOS_H diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index 30a6c43b7e..c3b6981c9b 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(atomic/kk,AtomVecAtomicKokkos) AtomStyle(atomic/kk/device,AtomVecAtomicKokkos) AtomStyle(atomic/kk/host,AtomVecAtomicKokkos) - +// clang-format on #else #ifndef LMP_ATOM_VEC_ATOMIC_KOKKOS_H diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index e73299dff0..d9bf0b84f7 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(bond/kk,AtomVecBondKokkos) AtomStyle(bond/kk/device,AtomVecBondKokkos) AtomStyle(bond/kk/host,AtomVecBondKokkos) - +// clang-format on #else #ifndef LMP_ATOM_VEC_BOND_KOKKOS_H diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index 00cf079039..cfa3ced57c 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(charge/kk,AtomVecChargeKokkos) AtomStyle(charge/kk/device,AtomVecChargeKokkos) AtomStyle(charge/kk/host,AtomVecChargeKokkos) - +// clang-format on #else #ifndef LMP_ATOM_VEC_CHARGE_KOKKOS_H diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h index 2ac6ff1c9b..6643b1e2ec 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.h +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(dpd/kk,AtomVecDPDKokkos) AtomStyle(dpd/kk/device,AtomVecDPDKokkos) AtomStyle(dpd/kk/host,AtomVecDPDKokkos) - +// clang-format on #else #ifndef LMP_ATOM_VEC_DPD_KOKKOS_H diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index 0a0f779884..e2b91d07d1 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(full/kk,AtomVecFullKokkos) AtomStyle(full/kk/device,AtomVecFullKokkos) AtomStyle(full/kk/host,AtomVecFullKokkos) - +// clang-format on #else #ifndef LMP_ATOM_VEC_FULL_KOKKOS_H diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index c70da508c8..f44ba22a32 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(hybrid/kk,AtomVecHybridKokkos) - +// clang-format on #else #ifndef LMP_ATOM_VEC_HYBRID_KOKKOS_H diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index 7872dab52c..f464377b8f 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(molecular/kk,AtomVecMolecularKokkos) AtomStyle(molecular/kk/device,AtomVecMolecularKokkos) AtomStyle(molecular/kk/host,AtomVecMolecularKokkos) - +// clang-format on #else #ifndef LMP_ATOM_VEC_MOLECULAR_KOKKOS_H diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h index 6edda5dcdf..862490c3a6 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.h +++ b/src/KOKKOS/atom_vec_sphere_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(sphere/kk,AtomVecSphereKokkos) AtomStyle(sphere/kk/device,AtomVecSphereKokkos) AtomStyle(sphere/kk/host,AtomVecSphereKokkos) - +// clang-format on #else #ifndef LMP_ATOM_VEC_SPHERE_KOKKOS_H diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h index c5f9a826ec..922a34e0ef 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(spin/kk,AtomVecSpinKokkos) AtomStyle(spin/kk/device,AtomVecSpinKokkos) AtomStyle(spin/kk/host,AtomVecSpinKokkos) - +// clang-format on #else #ifndef LMP_ATOM_VEC_SPIN_KOKKOS_H diff --git a/src/KOKKOS/bond_class2_kokkos.h b/src/KOKKOS/bond_class2_kokkos.h index 15d3af7570..c65d3a4ca7 100644 --- a/src/KOKKOS/bond_class2_kokkos.h +++ b/src/KOKKOS/bond_class2_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(class2/kk,BondClass2Kokkos) BondStyle(class2/kk/device,BondClass2Kokkos) BondStyle(class2/kk/host,BondClass2Kokkos) - +// clang-format on #else #ifndef LMP_BOND_CLASS2_KOKKOS_H diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index 751c7f8312..c828c5da89 100644 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(fene/kk,BondFENEKokkos) BondStyle(fene/kk/device,BondFENEKokkos) BondStyle(fene/kk/host,BondFENEKokkos) - +// clang-format on #else #ifndef LMP_BOND_FENE_KOKKOS_H diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h index b337dff0db..5809e20b37 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.h +++ b/src/KOKKOS/bond_harmonic_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(harmonic/kk,BondHarmonicKokkos) BondStyle(harmonic/kk/device,BondHarmonicKokkos) BondStyle(harmonic/kk/host,BondHarmonicKokkos) - +// clang-format on #else #ifndef LMP_BOND_HARMONIC_KOKKOS_H diff --git a/src/KOKKOS/compute_coord_atom_kokkos.h b/src/KOKKOS/compute_coord_atom_kokkos.h index 37b9d1f683..ba94a88cd0 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.h +++ b/src/KOKKOS/compute_coord_atom_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(coord/atom/kk,ComputeCoordAtomKokkos) ComputeStyle(coord/atom/kk/device,ComputeCoordAtomKokkos) ComputeStyle(coord/atom/kk/host,ComputeCoordAtomKokkos) - +// clang-format on #else #ifndef LMP_COMPUTE_COORD_ATOM_KOKKOS_H diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index 80f2ddb221..a9c356e24a 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(orientorder/atom/kk,ComputeOrientOrderAtomKokkos) ComputeStyle(orientorder/atom/kk/device,ComputeOrientOrderAtomKokkos) ComputeStyle(orientorder/atom/kk/host,ComputeOrientOrderAtomKokkos) - +// clang-format on #else #ifndef LMP_COMPUTE_ORIENTORDER_ATOM_KOKKOS_H diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h index 61c7501784..63bc259a28 100644 --- a/src/KOKKOS/compute_temp_kokkos.h +++ b/src/KOKKOS/compute_temp_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/kk,ComputeTempKokkos) ComputeStyle(temp/kk/device,ComputeTempKokkos) ComputeStyle(temp/kk/host,ComputeTempKokkos) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_KOKKOS_H diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h index dbd9986bf9..0676668a8c 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.h +++ b/src/KOKKOS/dihedral_charmm_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(charmm/kk,DihedralCharmmKokkos) DihedralStyle(charmm/kk/device,DihedralCharmmKokkos) DihedralStyle(charmm/kk/host,DihedralCharmmKokkos) - +// clang-format on #else #ifndef LMP_DIHEDRAL_CHARMM_KOKKOS_H diff --git a/src/KOKKOS/dihedral_class2_kokkos.h b/src/KOKKOS/dihedral_class2_kokkos.h index ef2b7f68ab..1303ca79dd 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.h +++ b/src/KOKKOS/dihedral_class2_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(class2/kk,DihedralClass2Kokkos) DihedralStyle(class2/kk/device,DihedralClass2Kokkos) DihedralStyle(class2/kk/host,DihedralClass2Kokkos) - +// clang-format on #else #ifndef LMP_DIHEDRAL_CLASS2_KOKKOS_H diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.h b/src/KOKKOS/dihedral_harmonic_kokkos.h index 1c50a9a4a5..fadefe02b4 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.h +++ b/src/KOKKOS/dihedral_harmonic_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(harmonic/kk,DihedralHarmonicKokkos) DihedralStyle(harmonic/kk/device,DihedralHarmonicKokkos) DihedralStyle(harmonic/kk/host,DihedralHarmonicKokkos) - +// clang-format on #else #ifndef LMP_DIHEDRAL_HARMONIC_KOKKOS_H diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h index 2ec2c4e4fa..a43fb5dcc0 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.h +++ b/src/KOKKOS/dihedral_opls_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(opls/kk,DihedralOPLSKokkos) DihedralStyle(opls/kk/device,DihedralOPLSKokkos) DihedralStyle(opls/kk/host,DihedralOPLSKokkos) - +// clang-format on #else #ifndef LMP_DIHEDRAL_OPLS_KOKKOS_H diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 4388030ec3..3e187953fa 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(deform/kk,FixDeformKokkos) FixStyle(deform/kk/device,FixDeformKokkos) FixStyle(deform/kk/host,FixDeformKokkos) - +// clang-format on #else #ifndef LMP_FIX_DEFORM_KOKKOS_H diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index ddf33a5181..25f2b8d381 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(dpd/energy/kk,FixDPDenergyKokkos) FixStyle(dpd/energy/kk/device,FixDPDenergyKokkos) FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos) - +// clang-format on #else #ifndef LMP_FIX_DPDE_KOKKOS_H diff --git a/src/KOKKOS/fix_enforce2d_kokkos.h b/src/KOKKOS/fix_enforce2d_kokkos.h index df07a87f73..12a8233ee3 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.h +++ b/src/KOKKOS/fix_enforce2d_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(enforce2d/kk,FixEnforce2DKokkos) FixStyle(enforce2d/kk/device,FixEnforce2DKokkos) FixStyle(enforce2d/kk/host,FixEnforce2DKokkos) - +// clang-format on #else #ifndef LMP_FIX_ENFORCE2D_KOKKOS_H diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 4ca94f86cf..8269a60451 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(eos/table/rx/kk,FixEOStableRXKokkos) FixStyle(eos/table/rx/kk/device,FixEOStableRXKokkos) FixStyle(eos/table/rx/kk/host,FixEOStableRXKokkos) - +// clang-format on #else #ifndef LMP_FIX_EOS_TABLE_RX_KOKKOS_H diff --git a/src/KOKKOS/fix_freeze_kokkos.h b/src/KOKKOS/fix_freeze_kokkos.h index 4fdcb26c52..675477ae1a 100644 --- a/src/KOKKOS/fix_freeze_kokkos.h +++ b/src/KOKKOS/fix_freeze_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(freeze/kk,FixFreezeKokkos) FixStyle(freeze/kk/device,FixFreezeKokkos) FixStyle(freeze/kk/host,FixFreezeKokkos) - +// clang-format on #else #ifndef LMP_FIX_FREEZE_KOKKOS_H diff --git a/src/KOKKOS/fix_gravity_kokkos.h b/src/KOKKOS/fix_gravity_kokkos.h index 1b9deaf247..1a22e84018 100644 --- a/src/KOKKOS/fix_gravity_kokkos.h +++ b/src/KOKKOS/fix_gravity_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(gravity/kk,FixGravityKokkos) FixStyle(gravity/kk/device,FixGravityKokkos) FixStyle(gravity/kk/host,FixGravityKokkos) - +// clang-format on #else #ifndef LMP_FIX_GRAVITY_KOKKOS_H diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index f6e1c47a08..b05ecd87da 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(langevin/kk,FixLangevinKokkos) FixStyle(langevin/kk/device,FixLangevinKokkos) FixStyle(langevin/kk/host,FixLangevinKokkos) - +// clang-format on #else #ifndef LMP_FIX_LANGEVIN_KOKKOS_H diff --git a/src/KOKKOS/fix_minimize_kokkos.h b/src/KOKKOS/fix_minimize_kokkos.h index 0a6587c6da..9b2e6db6ce 100644 --- a/src/KOKKOS/fix_minimize_kokkos.h +++ b/src/KOKKOS/fix_minimize_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(MINIMIZE/kk,FixMinimizeKokkos) FixStyle(MINIMIZE/kk/device,FixMinimizeKokkos) FixStyle(MINIMIZE/kk/host,FixMinimizeKokkos) - +// clang-format on #else #ifndef LMP_FIX_MINIMIZE_KOKKOS_H diff --git a/src/KOKKOS/fix_momentum_kokkos.h b/src/KOKKOS/fix_momentum_kokkos.h index 4892f40aa4..b97695bdf3 100644 --- a/src/KOKKOS/fix_momentum_kokkos.h +++ b/src/KOKKOS/fix_momentum_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(momentum/kk,FixMomentumKokkos) FixStyle(momentum/kk/device,FixMomentumKokkos) FixStyle(momentum/kk/host,FixMomentumKokkos) - +// clang-format on #else #ifndef LMP_FIX_MOMENTUM_KOKKOS_H diff --git a/src/KOKKOS/fix_neigh_history_kokkos.h b/src/KOKKOS/fix_neigh_history_kokkos.h index 513d29be2d..2461a2c353 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.h +++ b/src/KOKKOS/fix_neigh_history_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(NEIGH_HISTORY/KK,FixNeighHistoryKokkos) FixStyle(NEIGH_HISTORY/KK/DEVICE,FixNeighHistoryKokkos) FixStyle(NEIGH_HISTORY/KK/HOST,FixNeighHistoryKokkos) - +// clang-format on #else #ifndef LMP_FIX_NEIGH_HISTORY_KOKKOS_H diff --git a/src/KOKKOS/fix_nph_kokkos.h b/src/KOKKOS/fix_nph_kokkos.h index c9feccba29..9b70ee03e4 100644 --- a/src/KOKKOS/fix_nph_kokkos.h +++ b/src/KOKKOS/fix_nph_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nph/kk,FixNPHKokkos) FixStyle(nph/kk/device,FixNPHKokkos) FixStyle(nph/kk/host,FixNPHKokkos) - +// clang-format on #else #ifndef LMP_FIX_NPH_KOKKOS_H diff --git a/src/KOKKOS/fix_npt_kokkos.h b/src/KOKKOS/fix_npt_kokkos.h index a04eb0ba92..79e9b52853 100644 --- a/src/KOKKOS/fix_npt_kokkos.h +++ b/src/KOKKOS/fix_npt_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/kk,FixNPTKokkos) FixStyle(npt/kk/device,FixNPTKokkos) FixStyle(npt/kk/host,FixNPTKokkos) - +// clang-format on #else #ifndef LMP_FIX_NPT_KOKKOS_H diff --git a/src/KOKKOS/fix_nve_kokkos.h b/src/KOKKOS/fix_nve_kokkos.h index 5894b7c07e..f12979dfbc 100644 --- a/src/KOKKOS/fix_nve_kokkos.h +++ b/src/KOKKOS/fix_nve_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/kk,FixNVEKokkos) FixStyle(nve/kk/device,FixNVEKokkos) FixStyle(nve/kk/host,FixNVEKokkos) - +// clang-format on #else #ifndef LMP_FIX_NVE_KOKKOS_H diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.h b/src/KOKKOS/fix_nve_sphere_kokkos.h index 41d5964f7f..4f896e449e 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.h +++ b/src/KOKKOS/fix_nve_sphere_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/sphere/kk,FixNVESphereKokkos) FixStyle(nve/sphere/kk/device,FixNVESphereKokkos) FixStyle(nve/sphere/kk/host,FixNVESphereKokkos) - +// clang-format on #else #ifndef LMP_FIX_NVE_SPHERE_KOKKOS_H diff --git a/src/KOKKOS/fix_nvt_kokkos.h b/src/KOKKOS/fix_nvt_kokkos.h index 8ca680eb61..85f0a26bc3 100644 --- a/src/KOKKOS/fix_nvt_kokkos.h +++ b/src/KOKKOS/fix_nvt_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/kk,FixNVTKokkos) FixStyle(nvt/kk/device,FixNVTKokkos) FixStyle(nvt/kk/host,FixNVTKokkos) - +// clang-format on #else diff --git a/src/KOKKOS/fix_property_atom_kokkos.h b/src/KOKKOS/fix_property_atom_kokkos.h index ade4375654..c8900a8edd 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.h +++ b/src/KOKKOS/fix_property_atom_kokkos.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(property/atom/kk,FixPropertyAtomKokkos) - +// clang-format on #else #ifndef LMP_FIX_PROPERTY_ATOM_KOKKOS_H diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h index e0205ce801..94aa33516b 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.h +++ b/src/KOKKOS/fix_qeq_reax_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qeq/reax/kk,FixQEqReaxKokkos) FixStyle(qeq/reax/kk/device,FixQEqReaxKokkos) FixStyle(qeq/reax/kk/host,FixQEqReaxKokkos) - +// clang-format on #else #ifndef LMP_FIX_QEQ_REAX_KOKKOS_H diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.h b/src/KOKKOS/fix_reaxc_bonds_kokkos.h index d8a5d3a1cc..9a07cc0eb7 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.h +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(reax/c/bonds/kk,FixReaxCBondsKokkos) FixStyle(reax/c/bonds/kk/device,FixReaxCBondsKokkos) FixStyle(reax/c/bonds/kk/host,FixReaxCBondsKokkos) - +// clang-format on #else #ifndef LMP_FIX_REAXC_BONDS_KOKKOS_H diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.h b/src/KOKKOS/fix_reaxc_species_kokkos.h index 8e5f961f17..e92d3f6f9c 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.h +++ b/src/KOKKOS/fix_reaxc_species_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(reax/c/species/kk,FixReaxCSpeciesKokkos) FixStyle(reax/c/species/kk/device,FixReaxCSpeciesKokkos) FixStyle(reax/c/species/kk/host,FixReaxCSpeciesKokkos) - +// clang-format on #else #ifndef LMP_FIX_REAXC_SPECIES_KOKKOS_H diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 1f7b66a18c..f6e33f316f 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rx/kk,FixRxKokkos) FixStyle(rx/kk/device,FixRxKokkos) FixStyle(rx/kk/host,FixRxKokkos) - +// clang-format on #else #ifndef LMP_FIX_RX_KOKKOS_H diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h index 5a8ba19d97..1e6fbf5e13 100644 --- a/src/KOKKOS/fix_setforce_kokkos.h +++ b/src/KOKKOS/fix_setforce_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(setforce/kk,FixSetForceKokkos) FixStyle(setforce/kk/device,FixSetForceKokkos) FixStyle(setforce/kk/host,FixSetForceKokkos) - +// clang-format on #else #ifndef LMP_FIX_SET_FORCE_KOKKOS_H diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h index ea3756856c..30c6e6974b 100644 --- a/src/KOKKOS/fix_shake_kokkos.h +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(shake/kk,FixShakeKokkos) FixStyle(shake/kk/device,FixShakeKokkos) FixStyle(shake/kk/host,FixShakeKokkos) - +// clang-format on #else #ifndef LMP_FIX_SHAKE_KOKKOS_H diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 1c5813bcfd..f2d99d1d01 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(shardlow/kk,FixShardlowKokkos) FixStyle(shardlow/kk/device,FixShardlowKokkos) FixStyle(shardlow/kk/host,FixShardlowKokkos) - +// clang-format on #else #ifndef LMP_FIX_SHARDLOW_KOKKOS_H diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index ceaeb4d3bd..ce830ababf 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/lj93/kk,FixWallLJ93Kokkos) FixStyle(wall/lj93/kk/device,FixWallLJ93Kokkos) FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos) - +// clang-format on #else #ifndef LMP_FIX_WALL_LJ93_KOKKOS_H diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.h b/src/KOKKOS/fix_wall_reflect_kokkos.h index e1f3f4f9b4..d25fcd10d5 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.h +++ b/src/KOKKOS/fix_wall_reflect_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/reflect/kk,FixWallReflectKokkos) FixStyle(wall/reflect/kk/device,FixWallReflectKokkos) FixStyle(wall/reflect/kk/host,FixWallReflectKokkos) - +// clang-format on #else #ifndef LMP_FIX_WALL_REFLECT_KOKKOS_H diff --git a/src/KOKKOS/improper_class2_kokkos.h b/src/KOKKOS/improper_class2_kokkos.h index b22b2361fa..4f8686a1a6 100644 --- a/src/KOKKOS/improper_class2_kokkos.h +++ b/src/KOKKOS/improper_class2_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(class2/kk,ImproperClass2Kokkos) ImproperStyle(class2/kk/device,ImproperClass2Kokkos) ImproperStyle(class2/kk/host,ImproperClass2Kokkos) - +// clang-format on #else #ifndef LMP_IMPROPER_CLASS2_KOKKOS_H diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h index e15600dbf7..c2d037cae1 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.h +++ b/src/KOKKOS/improper_harmonic_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(harmonic/kk,ImproperHarmonicKokkos) ImproperStyle(harmonic/kk/device,ImproperHarmonicKokkos) ImproperStyle(harmonic/kk/host,ImproperHarmonicKokkos) - +// clang-format on #else #ifndef LMP_IMPROPER_HARMONIC_KOKKOS_H diff --git a/src/KOKKOS/min_cg_kokkos.h b/src/KOKKOS/min_cg_kokkos.h index 1c51be7e72..2b5fa16ee2 100644 --- a/src/KOKKOS/min_cg_kokkos.h +++ b/src/KOKKOS/min_cg_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef MINIMIZE_CLASS - +// clang-format off MinimizeStyle(cg/kk,MinCGKokkos) MinimizeStyle(cg/kk/device,MinCGKokkos) MinimizeStyle(cg/kk/host,MinCGKokkos) - +// clang-format on #else #ifndef LMP_MIN_CG_KOKKOS_H diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h index fd4594bdfb..cdfab9ef36 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/cut/kk,PairBuckCoulCutKokkos) PairStyle(buck/coul/cut/kk/device,PairBuckCoulCutKokkos) PairStyle(buck/coul/cut/kk/host,PairBuckCoulCutKokkos) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_CUT_KOKKOS_H diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h index 1511035472..e125b1405f 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/long/kk,PairBuckCoulLongKokkos) PairStyle(buck/coul/long/kk/device,PairBuckCoulLongKokkos) PairStyle(buck/coul/long/kk/host,PairBuckCoulLongKokkos) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_LONG_KOKKOS_H diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h index 370079973f..1697ab4150 100644 --- a/src/KOKKOS/pair_buck_kokkos.h +++ b/src/KOKKOS/pair_buck_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/kk,PairBuckKokkos) PairStyle(buck/kk/device,PairBuckKokkos) PairStyle(buck/kk/host,PairBuckKokkos) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_KOKKOS_H diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h index 947a133c7c..ea5e57189b 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_coul_cut_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/cut/kk,PairCoulCutKokkos) PairStyle(coul/cut/kk/device,PairCoulCutKokkos) PairStyle(coul/cut/kk/host,PairCoulCutKokkos) - +// clang-format on #else #ifndef LMP_PAIR_COUL_CUT_KOKKOS_H diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h index c594ffe655..b46f9c9bc7 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_coul_debye_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/debye/kk,PairCoulDebyeKokkos) PairStyle(coul/debye/kk/device,PairCoulDebyeKokkos) PairStyle(coul/debye/kk/host,PairCoulDebyeKokkos) - +// clang-format on #else #ifndef LMP_PAIR_COUL_DEBYE_KOKKOS_H diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h index f42b99aa44..824eb5acbd 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_coul_dsf_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/dsf/kk,PairCoulDSFKokkos) PairStyle(coul/dsf/kk/device,PairCoulDSFKokkos) PairStyle(coul/dsf/kk/host,PairCoulDSFKokkos) - +// clang-format on #else #ifndef LMP_PAIR_COUL_DSF_KOKKOS_H diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h index 358c4eed2e..9289639224 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.h +++ b/src/KOKKOS/pair_coul_long_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/long/kk,PairCoulLongKokkos) PairStyle(coul/long/kk/device,PairCoulLongKokkos) PairStyle(coul/long/kk/host,PairCoulLongKokkos) - +// clang-format on #else #ifndef LMP_PAIR_COUL_LONG_KOKKOS_H diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h index 0c06908eed..ec1736cda7 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.h +++ b/src/KOKKOS/pair_coul_wolf_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/wolf/kk,PairCoulWolfKokkos) PairStyle(coul/wolf/kk/device,PairCoulWolfKokkos) PairStyle(coul/wolf/kk/host,PairCoulWolfKokkos) - +// clang-format on #else #ifndef LMP_PAIR_COUL_WOLF_KOKKOS_H diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 778c117d81..b84ef0ce85 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dpd/fdt/energy/kk,PairDPDfdtEnergyKokkos) PairStyle(dpd/fdt/energy/kk/device,PairDPDfdtEnergyKokkos) PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) - +// clang-format on #else #ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index c0d4ffbc18..6debac1a62 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -13,11 +13,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/alloy/kk,PairEAMAlloyKokkos) PairStyle(eam/alloy/kk/device,PairEAMAlloyKokkos) PairStyle(eam/alloy/kk/host,PairEAMAlloyKokkos) - +// clang-format on #else #ifndef LMP_PAIR_EAM_ALLOY_KOKKOS_H diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index ca0e64aa54..055499266f 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -13,11 +13,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/fs/kk,PairEAMFSKokkos) PairStyle(eam/fs/kk/device,PairEAMFSKokkos) PairStyle(eam/fs/kk/host,PairEAMFSKokkos) - +// clang-format on #else #ifndef LMP_PAIR_EAM_FS_KOKKOS_H diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index e4cc3f28ae..381dcba194 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -13,11 +13,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/kk,PairEAMKokkos) PairStyle(eam/kk/device,PairEAMKokkos) PairStyle(eam/kk/host,PairEAMKokkos) - +// clang-format on #else #ifndef LMP_PAIR_EAM_KOKKOS_H diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 640ea360db..c6b602afe3 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(exp6/rx/kk,PairExp6rxKokkos) PairStyle(exp6/rx/kk/device,PairExp6rxKokkos) PairStyle(exp6/rx/kk/host,PairExp6rxKokkos) - +// clang-format on #else #ifndef LMP_PAIR_EXP6_RX_KOKKOS_H diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h index 96997f45aa..a889c05f20 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gran/hooke/history/kk,PairGranHookeHistoryKokkos) PairStyle(gran/hooke/history/kk/device,PairGranHookeHistoryKokkos) PairStyle(gran/hooke/history/kk/host,PairGranHookeHistoryKokkos) - +// clang-format on #else #ifndef LMP_PAIR_GRAN_HOOKE_HISTORY_KOKKOS_H diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h index 618a3e76f2..9cc1245787 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.h +++ b/src/KOKKOS/pair_hybrid_kokkos.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(hybrid/kk,PairHybridKokkos) - +// clang-format on #else #ifndef LMP_PAIR_HYBRID_KOKKOS_H diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h index c61c15fe52..3f6fa135fc 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(hybrid/overlay/kk,PairHybridOverlayKokkos) - +// clang-format on #else #ifndef LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h index 272cc2b491..81d2792770 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/charmm/implicit/kk,PairLJCharmmCoulCharmmImplicitKokkos) PairStyle(lj/charmm/coul/charmm/implicit/kk/device,PairLJCharmmCoulCharmmImplicitKokkos) PairStyle(lj/charmm/coul/charmm/implicit/kk/host,PairLJCharmmCoulCharmmImplicitKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_IMPLICIT_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h index 38caf1336e..46813f6a76 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/charmm/kk,PairLJCharmmCoulCharmmKokkos) PairStyle(lj/charmm/coul/charmm/kk/device,PairLJCharmmCoulCharmmKokkos) PairStyle(lj/charmm/coul/charmm/kk/host,PairLJCharmmCoulCharmmKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h index a4517c49d6..1e8f05addc 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/long/kk,PairLJCharmmCoulLongKokkos) PairStyle(lj/charmm/coul/long/kk/device,PairLJCharmmCoulLongKokkos) PairStyle(lj/charmm/coul/long/kk/host,PairLJCharmmCoulLongKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h index 558719bd00..f78c373b70 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/coul/cut/kk,PairLJClass2CoulCutKokkos) PairStyle(lj/class2/coul/cut/kk/device,PairLJClass2CoulCutKokkos) PairStyle(lj/class2/coul/cut/kk/host,PairLJClass2CoulCutKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_CUT_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h index 392f3e217d..dec556fbe0 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/coul/long/kk,PairLJClass2CoulLongKokkos) PairStyle(lj/class2/coul/long/kk/device,PairLJClass2CoulLongKokkos) PairStyle(lj/class2/coul/long/kk/host,PairLJClass2CoulLongKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h index 1931b196f3..980a70a37a 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/kk,PairLJClass2Kokkos) PairStyle(lj/class2/kk/device,PairLJClass2Kokkos) PairStyle(lj/class2/kk/host,PairLJClass2Kokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h index 644d3f164e..14b2b289c3 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/cut/kk,PairLJCutCoulCutKokkos) PairStyle(lj/cut/coul/cut/kk/device,PairLJCutCoulCutKokkos) PairStyle(lj/cut/coul/cut/kk/host,PairLJCutCoulCutKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_CUT_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h index 1e367a6232..f7536b1fec 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/debye/kk,PairLJCutCoulDebyeKokkos) PairStyle(lj/cut/coul/debye/kk/device,PairLJCutCoulDebyeKokkos) PairStyle(lj/cut/coul/debye/kk/host,PairLJCutCoulDebyeKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_DEBYE_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h index 222d873dba..c5051ae6de 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/dsf/kk,PairLJCutCoulDSFKokkos) PairStyle(lj/cut/coul/dsf/kk/device,PairLJCutCoulDSFKokkos) PairStyle(lj/cut/coul/dsf/kk/host,PairLJCutCoulDSFKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_DSF_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h index 6d04277851..399365e867 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/long/kk,PairLJCutCoulLongKokkos) PairStyle(lj/cut/coul/long/kk/device,PairLJCutCoulLongKokkos) PairStyle(lj/cut/coul/long/kk/host,PairLJCutCoulLongKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_LONG_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h index d513bbff6c..f27aeaf052 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/kk,PairLJCutKokkos) PairStyle(lj/cut/kk/device,PairLJCutKokkos) PairStyle(lj/cut/kk/host,PairLJCutKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h index 174711fefc..bcc8c07230 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.h +++ b/src/KOKKOS/pair_lj_expand_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/expand/kk,PairLJExpandKokkos) PairStyle(lj/expand/kk/device,PairLJExpandKokkos) PairStyle(lj/expand/kk/host,PairLJExpandKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_EXPAND_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h index 8e29c00bfa..cb3ae498dd 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/gromacs/coul/gromacs/kk,PairLJGromacsCoulGromacsKokkos) PairStyle(lj/gromacs/coul/gromacs/kk/device,PairLJGromacsCoulGromacsKokkos) PairStyle(lj/gromacs/coul/gromacs/kk/host,PairLJGromacsCoulGromacsKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_GROMACS_COUL_GROMACS_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h index 89a635df8a..40acb9b80b 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/gromacs/kk,PairLJGromacsKokkos) PairStyle(lj/gromacs/kk/device,PairLJGromacsKokkos) PairStyle(lj/gromacs/kk/host,PairLJGromacsKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_GROMACS_KOKKOS_H diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_sdk_kokkos.h index 7fe8ff18a3..42ac26c163 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.h +++ b/src/KOKKOS/pair_lj_sdk_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sdk/kk,PairLJSDKKokkos) PairStyle(lj/sdk/kk/device,PairLJSDKKokkos) PairStyle(lj/sdk/kk/host,PairLJSDKKokkos) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SDK_KOKKOS_H diff --git a/src/KOKKOS/pair_morse_kokkos.h b/src/KOKKOS/pair_morse_kokkos.h index e0205554ed..abeb5aabae 100644 --- a/src/KOKKOS/pair_morse_kokkos.h +++ b/src/KOKKOS/pair_morse_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(morse/kk,PairMorseKokkos) PairStyle(morse/kk/device,PairMorseKokkos) PairStyle(morse/kk/host,PairMorseKokkos) - +// clang-format on #else #ifndef LMP_PAIR_MORSE_KOKKOS_H diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index a112a79ff9..389e260667 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(multi/lucy/rx/kk,PairMultiLucyRXKokkos) PairStyle(multi/lucy/rx/kk/device,PairMultiLucyRXKokkos) PairStyle(multi/lucy/rx/kk/host,PairMultiLucyRXKokkos) - +// clang-format on #else #ifndef LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h index 5f4ae68c42..802ffcd0fa 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxc_kokkos.h @@ -13,11 +13,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(reax/c/kk,PairReaxCKokkos) PairStyle(reax/c/kk/device,PairReaxCKokkos) PairStyle(reax/c/kk/host,PairReaxCKokkos) - +// clang-format on #else #ifndef LMP_PAIR_REAXC_KOKKOS_H diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index b0ed7d4703..58429963a6 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(snap/kk,PairSNAPKokkosDevice) PairStyle(snap/kk/device,PairSNAPKokkosDevice) #ifdef LMP_KOKKOS_GPU @@ -20,7 +20,7 @@ PairStyle(snap/kk/host,PairSNAPKokkosHost) #else PairStyle(snap/kk/host,PairSNAPKokkosDevice) #endif - +// clang-format on #else #ifndef LMP_PAIR_SNAP_KOKKOS_H diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h index 755c2ce0e4..ebe90e3276 100644 --- a/src/KOKKOS/pair_sw_kokkos.h +++ b/src/KOKKOS/pair_sw_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sw/kk,PairSWKokkos) PairStyle(sw/kk/device,PairSWKokkos) PairStyle(sw/kk/host,PairSWKokkos) - +// clang-format on #else #ifndef LMP_PAIR_SW_KOKKOS_H diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index b065d015bb..f84bbd3a13 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(table/kk,PairTableKokkos) PairStyle(table/kk/device,PairTableKokkos) PairStyle(table/kk/host,PairTableKokkos) - +// clang-format on #else #ifndef LMP_PAIR_TABLE_KOKKOS_H diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index d05a7c582b..8cc6ee4bdd 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(table/rx/kk,PairTableRXKokkos) PairStyle(table/rx/kk/device,PairTableRXKokkos) PairStyle(table/rx/kk/host,PairTableRXKokkos) - +// clang-format on #else #ifndef LMP_PAIR_TABLE_RX_KOKKOS_H diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h index 5f5d537ae7..e13acf289e 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.h +++ b/src/KOKKOS/pair_tersoff_kokkos.h @@ -13,11 +13,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/kk,PairTersoffKokkos) PairStyle(tersoff/kk/device,PairTersoffKokkos) PairStyle(tersoff/kk/host,PairTersoffKokkos) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_KOKKOS_H diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h index cdb1b578d5..dd6fc1ca41 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.h +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h @@ -13,11 +13,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/mod/kk,PairTersoffMODKokkos) PairStyle(tersoff/mod/kk/device,PairTersoffMODKokkos) PairStyle(tersoff/mod/kk/host,PairTersoffMODKokkos) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_MOD_KOKKOS_H diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h index ed71aa5ec4..a9c97a088b 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h @@ -13,11 +13,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/zbl/kk,PairTersoffZBLKokkos) PairStyle(tersoff/zbl/kk/device,PairTersoffZBLKokkos) PairStyle(tersoff/zbl/kk/host,PairTersoffZBLKokkos) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_ZBL_KOKKOS_H diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h index 6bdd4b4fa1..7dfc709759 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.h +++ b/src/KOKKOS/pair_vashishta_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(vashishta/kk,PairVashishtaKokkos) PairStyle(vashishta/kk/device,PairVashishtaKokkos) PairStyle(vashishta/kk/host,PairVashishtaKokkos) - +// clang-format on #else #ifndef LMP_PAIR_VASHISHTA_KOKKOS_H diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h index 11143248e1..7d6239a06a 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.h +++ b/src/KOKKOS/pair_yukawa_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(yukawa/kk,PairYukawaKokkos) PairStyle(yukawa/kk/device,PairYukawaKokkos) PairStyle(yukawa/kk/host,PairYukawaKokkos) - +// clang-format on #else #ifndef LMP_PAIR_YUKAWA_KOKKOS_H diff --git a/src/KOKKOS/pair_zbl_kokkos.h b/src/KOKKOS/pair_zbl_kokkos.h index 6109eceba4..c900824c48 100644 --- a/src/KOKKOS/pair_zbl_kokkos.h +++ b/src/KOKKOS/pair_zbl_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(zbl/kk,PairZBLKokkos) PairStyle(zbl/kk/device,PairZBLKokkos) PairStyle(zbl/kk/host,PairZBLKokkos) - +// clang-format on #else #ifndef LMP_PAIR_ZBL_KOKKOS_H diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h index 2369bcc1a0..de079bb0e9 100644 --- a/src/KOKKOS/pppm_kokkos.h +++ b/src/KOKKOS/pppm_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/kk,PPPMKokkos) KSpaceStyle(pppm/kk/device,PPPMKokkos) KSpaceStyle(pppm/kk/host,PPPMKokkos) - +// clang-format on #else #ifndef LMP_PPPM_KOKKOS_H diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h index 2d11770470..24570b479d 100644 --- a/src/KOKKOS/region_block_kokkos.h +++ b/src/KOKKOS/region_block_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef REGION_CLASS - +// clang-format off RegionStyle(block/kk,RegBlockKokkos) RegionStyle(block/kk/device,RegBlockKokkos) RegionStyle(block/kk/host,RegBlockKokkos) - +// clang-format on #else #ifndef LMP_REGION_BLOCK_KOKKOS_H diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index ba5ee3464f..fe382ea594 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef INTEGRATE_CLASS - +// clang-format off IntegrateStyle(verlet/kk,VerletKokkos) IntegrateStyle(verlet/kk/device,VerletKokkos) IntegrateStyle(verlet/kk/host,VerletKokkos) - +// clang-format on #else #ifndef LMP_VERLET_KOKKOS_H diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index 81f6eb3237..ec7c5fe474 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(ewald,Ewald) - +// clang-format on #else #ifndef LMP_EWALD_H diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h index 105f1b7e3f..abca5418f8 100644 --- a/src/KSPACE/ewald_dipole.h +++ b/src/KSPACE/ewald_dipole.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(ewald/dipole,EwaldDipole) - +// clang-format on #else #ifndef LMP_EWALD_DIPOLE_H diff --git a/src/KSPACE/ewald_dipole_spin.h b/src/KSPACE/ewald_dipole_spin.h index 13f9e79ae9..064b5f0153 100644 --- a/src/KSPACE/ewald_dipole_spin.h +++ b/src/KSPACE/ewald_dipole_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(ewald/dipole/spin,EwaldDipoleSpin) - +// clang-format on #else #ifndef LMP_EWALD_DIPOLE_SPIN_H diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index 9bd7d1960b..355f8ccfc5 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(ewald/disp,EwaldDisp) - +// clang-format on #else #ifndef LMP_EWALD_DISP_H diff --git a/src/KSPACE/fix_tune_kspace.h b/src/KSPACE/fix_tune_kspace.h index 1cd663c8cc..d3beac6d94 100644 --- a/src/KSPACE/fix_tune_kspace.h +++ b/src/KSPACE/fix_tune_kspace.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(tune/kspace,FixTuneKspace) - +// clang-format on #else #ifndef LMP_FIX_TUNE_KSPACE_H diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h index be28f19267..c87db4819d 100644 --- a/src/KSPACE/msm.h +++ b/src/KSPACE/msm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(msm,MSM) - +// clang-format on #else #ifndef LMP_MSM_H diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h index b6c1a46b5f..235535f0bb 100644 --- a/src/KSPACE/msm_cg.h +++ b/src/KSPACE/msm_cg.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(msm/cg,MSMCG) - +// clang-format on #else #ifndef LMP_MSM_CG_H diff --git a/src/KSPACE/pair_born_coul_long.h b/src/KSPACE/pair_born_coul_long.h index 2f7e31112b..6f93b29b8f 100644 --- a/src/KSPACE/pair_born_coul_long.h +++ b/src/KSPACE/pair_born_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/long,PairBornCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_LONG_H diff --git a/src/KSPACE/pair_born_coul_msm.h b/src/KSPACE/pair_born_coul_msm.h index 3435044dd2..18c83e0390 100644 --- a/src/KSPACE/pair_born_coul_msm.h +++ b/src/KSPACE/pair_born_coul_msm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/msm,PairBornCoulMSM) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_MSM_H diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h index 22726cc4e1..69aa1f4ea2 100644 --- a/src/KSPACE/pair_buck_coul_long.h +++ b/src/KSPACE/pair_buck_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/long,PairBuckCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_LONG_H diff --git a/src/KSPACE/pair_buck_coul_msm.h b/src/KSPACE/pair_buck_coul_msm.h index e6147df108..0c6eb3a4b0 100644 --- a/src/KSPACE/pair_buck_coul_msm.h +++ b/src/KSPACE/pair_buck_coul_msm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/msm,PairBuckCoulMSM) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_MSM_H diff --git a/src/KSPACE/pair_buck_long_coul_long.h b/src/KSPACE/pair_buck_long_coul_long.h index 6f4128f379..c6a8f6279b 100644 --- a/src/KSPACE/pair_buck_long_coul_long.h +++ b/src/KSPACE/pair_buck_long_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/long/coul/long,PairBuckLongCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_LONG_COUL_LONG_H diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h index 0864a45f29..75e5be849d 100644 --- a/src/KSPACE/pair_coul_long.h +++ b/src/KSPACE/pair_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/long,PairCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_COUL_LONG_H diff --git a/src/KSPACE/pair_coul_msm.h b/src/KSPACE/pair_coul_msm.h index 575dd1ae14..a98f51b18f 100644 --- a/src/KSPACE/pair_coul_msm.h +++ b/src/KSPACE/pair_coul_msm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/msm,PairCoulMSM) - +// clang-format on #else #ifndef LMP_PAIR_COUL_MSM_H diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h index b232c46546..0887cf3613 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.h +++ b/src/KSPACE/pair_lj_charmm_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/long,PairLJCharmmCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_H diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.h b/src/KSPACE/pair_lj_charmm_coul_msm.h index 711d22687b..15ad182def 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.h +++ b/src/KSPACE/pair_lj_charmm_coul_msm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/msm,PairLJCharmmCoulMSM) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_MSM_H diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.h b/src/KSPACE/pair_lj_charmmfsw_coul_long.h index d541372ce2..23ab014d57 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.h +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmmfsw/coul/long,PairLJCharmmfswCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMMFSW_COUL_LONG_H diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h index 2154382811..b8fe098a4d 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.h +++ b/src/KSPACE/pair_lj_cut_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/long,PairLJCutCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_LONG_H diff --git a/src/KSPACE/pair_lj_cut_coul_msm.h b/src/KSPACE/pair_lj_cut_coul_msm.h index aabb5dd120..e3fb12a28b 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.h +++ b/src/KSPACE/pair_lj_cut_coul_msm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/msm,PairLJCutCoulMSM) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_MSM_H diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.h b/src/KSPACE/pair_lj_cut_tip4p_long.h index e5667a9a1d..f6d96bf179 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.h +++ b/src/KSPACE/pair_lj_cut_tip4p_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/tip4p/long,PairLJCutTIP4PLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_TIP4P_LONG_H diff --git a/src/KSPACE/pair_lj_long_coul_long.h b/src/KSPACE/pair_lj_long_coul_long.h index b3c780be37..09fbb8a366 100644 --- a/src/KSPACE/pair_lj_long_coul_long.h +++ b/src/KSPACE/pair_lj_long_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/long/coul/long,PairLJLongCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_LONG_COUL_LONG_H diff --git a/src/KSPACE/pair_lj_long_tip4p_long.h b/src/KSPACE/pair_lj_long_tip4p_long.h index 7499fcb8b9..6d6eb504dd 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.h +++ b/src/KSPACE/pair_lj_long_tip4p_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/long/tip4p/long,PairLJLongTIP4PLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_LONG_TIP4P_LONG_H diff --git a/src/KSPACE/pair_tip4p_long.h b/src/KSPACE/pair_tip4p_long.h index bc52cd9456..4110a4b4dd 100644 --- a/src/KSPACE/pair_tip4p_long.h +++ b/src/KSPACE/pair_tip4p_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tip4p/long,PairTIP4PLong) - +// clang-format on #else #ifndef LMP_PAIR_TIP4P_LONG_H diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index af105f129d..b624d61270 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm,PPPM) - +// clang-format on #else #ifndef LMP_PPPM_H diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h index 6c7425b893..5197a116ec 100644 --- a/src/KSPACE/pppm_cg.h +++ b/src/KSPACE/pppm_cg.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/cg,PPPMCG) - +// clang-format on #else #ifndef LMP_PPPM_CG_H diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h index 93326262fe..5578f6ef20 100644 --- a/src/KSPACE/pppm_dipole.h +++ b/src/KSPACE/pppm_dipole.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/dipole,PPPMDipole) - +// clang-format on #else #ifndef LMP_PPPM_DIPOLE_H diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h index 2998278863..c9cf7c2ab6 100644 --- a/src/KSPACE/pppm_dipole_spin.h +++ b/src/KSPACE/pppm_dipole_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/dipole/spin,PPPMDipoleSpin) - +// clang-format on #else #ifndef LMP_PPPM_DIPOLE_SPIN_H diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index 3c952cb54d..4553b55946 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/disp,PPPMDisp) - +// clang-format on #else #ifndef LMP_PPPM_DISP_H diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h index 1f6a92a4bf..41d1624424 100644 --- a/src/KSPACE/pppm_disp_tip4p.h +++ b/src/KSPACE/pppm_disp_tip4p.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/disp/tip4p,PPPMDispTIP4P) - +// clang-format on #else #ifndef LMP_PPPM_DISP_TIP4P_H diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h index 02f182fa68..0a4e215530 100644 --- a/src/KSPACE/pppm_stagger.h +++ b/src/KSPACE/pppm_stagger.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/stagger,PPPMStagger) - +// clang-format on #else #ifndef LMP_PPPM_STAGGER_H diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h index aba660253f..e72833ca22 100644 --- a/src/KSPACE/pppm_tip4p.h +++ b/src/KSPACE/pppm_tip4p.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/tip4p,PPPMTIP4P) - +// clang-format on #else #ifndef LMP_PPPM_TIP4P_H diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h index aba6f81ff6..0939cb95ca 100644 --- a/src/LATTE/fix_latte.h +++ b/src/LATTE/fix_latte.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(latte,FixLatte) - +// clang-format on #else #ifndef LMP_FIX_LATTE_H diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h index 01163b7f90..2029c4c815 100644 --- a/src/MANYBODY/fix_qeq_comb.h +++ b/src/MANYBODY/fix_qeq_comb.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qeq/comb,FixQEQComb) - +// clang-format on #else #ifndef LMP_FIX_QEQ_COMB_H diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index b7a26affbf..c773c06034 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(adp,PairADP) - +// clang-format on #else #ifndef LMP_PAIR_ADP_H diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index 068f1afecf..788f875070 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(airebo,PairAIREBO) - +// clang-format on #else #ifndef LMP_PAIR_AIREBO_H diff --git a/src/MANYBODY/pair_airebo_morse.h b/src/MANYBODY/pair_airebo_morse.h index b835e91d1b..0e3b1b29af 100644 --- a/src/MANYBODY/pair_airebo_morse.h +++ b/src/MANYBODY/pair_airebo_morse.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(airebo/morse,PairAIREBOMorse) - +// clang-format on #else #ifndef LMP_PAIR_AIREBO_MORSE_H diff --git a/src/MANYBODY/pair_atm.h b/src/MANYBODY/pair_atm.h index 6f7fbc6d3d..7ceb54902a 100644 --- a/src/MANYBODY/pair_atm.h +++ b/src/MANYBODY/pair_atm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(atm,PairATM) - +// clang-format on #else #ifndef LMP_PAIR_ATM_H diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index 0acfb3c31b..199ea80a88 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -17,9 +17,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(bop,PairBOP) - +// clang-format on #else #ifndef LMP_PAIR_BOP_H diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index 4e569dee00..8937471f8d 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(comb,PairComb) - +// clang-format on #else #ifndef LMP_PAIR_COMB_H diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h index 19a0ef904a..b01164ea30 100644 --- a/src/MANYBODY/pair_comb3.h +++ b/src/MANYBODY/pair_comb3.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(comb3,PairComb3) - +// clang-format on #else #ifndef LMP_PAIR_COMB3_H diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index 8779042118..5c82c551a6 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam,PairEAM) - +// clang-format on #else #ifndef LMP_PAIR_EAM_H diff --git a/src/MANYBODY/pair_eam_alloy.h b/src/MANYBODY/pair_eam_alloy.h index d280a29da1..3de5ba5eab 100644 --- a/src/MANYBODY/pair_eam_alloy.h +++ b/src/MANYBODY/pair_eam_alloy.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/alloy,PairEAMAlloy) - +// clang-format on #else #ifndef LMP_PAIR_EAM_ALLOY_H diff --git a/src/MANYBODY/pair_eam_cd.h b/src/MANYBODY/pair_eam_cd.h index 49daa78a35..20607be553 100644 --- a/src/MANYBODY/pair_eam_cd.h +++ b/src/MANYBODY/pair_eam_cd.h @@ -12,10 +12,10 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/cd,PairEAMCD_OneSite) PairStyle(eam/cd/old,PairEAMCD_TwoSite) - +// clang-format on #else #ifndef LMP_PAIR_EAM_CD_H diff --git a/src/MANYBODY/pair_eam_fs.h b/src/MANYBODY/pair_eam_fs.h index 137f25a048..1d6a06d403 100644 --- a/src/MANYBODY/pair_eam_fs.h +++ b/src/MANYBODY/pair_eam_fs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/fs,PairEAMFS) - +// clang-format on #else #ifndef LMP_PAIR_EAM_FS_H diff --git a/src/MANYBODY/pair_eam_he.h b/src/MANYBODY/pair_eam_he.h index d69e0729c8..85aaa6904a 100644 --- a/src/MANYBODY/pair_eam_he.h +++ b/src/MANYBODY/pair_eam_he.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/he,PairEAMHE) - +// clang-format on #else #ifndef LMP_PAIR_EAM_HE_H diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index a68dcc2198..fcfb74efb6 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eim,PairEIM) - +// clang-format on #else #ifndef LMP_PAIR_EIM_H diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h index 68fd366a79..66b715ede6 100644 --- a/src/MANYBODY/pair_gw.h +++ b/src/MANYBODY/pair_gw.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gw,PairGW) - +// clang-format on #else #ifndef LMP_PAIR_GW_H diff --git a/src/MANYBODY/pair_gw_zbl.h b/src/MANYBODY/pair_gw_zbl.h index 0c7c7e13e1..7d16f50cab 100644 --- a/src/MANYBODY/pair_gw_zbl.h +++ b/src/MANYBODY/pair_gw_zbl.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gw/zbl,PairGWZBL) - +// clang-format on #else #ifndef LMP_PAIR_GW_ZBL_H diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h index 92ebca1ed8..51b01bf04a 100644 --- a/src/MANYBODY/pair_lcbop.h +++ b/src/MANYBODY/pair_lcbop.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lcbop,PairLCBOP) - +// clang-format on #else #ifndef LMP_PAIR_LCBOP_H diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index ee32dfcaee..5ec92bdb92 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(nb3b/harmonic,PairNb3bHarmonic) - +// clang-format on #else #ifndef LMP_PAIR_NB3B_HARMONIC_H diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index 98c4bc86f8..4b7d84424f 100644 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(polymorphic,PairPolymorphic) - +// clang-format on #else #ifndef LMP_PAIR_POLYMORPHIC_H diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h index 42d50b47ac..7cfce3db46 100644 --- a/src/MANYBODY/pair_rebo.h +++ b/src/MANYBODY/pair_rebo.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(rebo,PairREBO) - +// clang-format on #else #ifndef LMP_PAIR_REBO_H diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index 21f9bb0819..dcf8d34139 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sw,PairSW) - +// clang-format on #else #ifndef LMP_PAIR_SW_H diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index 16bfcd7d57..0b02ee1035 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff,PairTersoff) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_H diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index 8d68e1c9bd..d5bb10e6e9 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/mod,PairTersoffMOD) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_MOD_H diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h index 1491941a2c..c2b9982607 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.h +++ b/src/MANYBODY/pair_tersoff_mod_c.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/mod/c,PairTersoffMODC) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_MOD_C_H diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h index b489563928..51b3304a03 100644 --- a/src/MANYBODY/pair_tersoff_zbl.h +++ b/src/MANYBODY/pair_tersoff_zbl.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/zbl,PairTersoffZBL) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_ZBL_H diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h index 468a33b4cc..71964295a1 100644 --- a/src/MANYBODY/pair_vashishta.h +++ b/src/MANYBODY/pair_vashishta.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(vashishta,PairVashishta) - +// clang-format on #else #ifndef LMP_PAIR_VASHISHITA_H diff --git a/src/MANYBODY/pair_vashishta_table.h b/src/MANYBODY/pair_vashishta_table.h index dade008fc8..37eaac43a3 100644 --- a/src/MANYBODY/pair_vashishta_table.h +++ b/src/MANYBODY/pair_vashishta_table.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(vashishta/table,PairVashishtaTable) - +// clang-format on #else #ifndef LMP_PAIR_VASHISHITA_TABLE_H diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h index 7c56624ad1..16db2c695e 100644 --- a/src/MC/fix_atom_swap.h +++ b/src/MC/fix_atom_swap.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(atom/swap,FixAtomSwap) - +// clang-format on #else #ifndef LMP_FIX_MCSWAP_H diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h index e3bdcb01fa..9c2ae01674 100644 --- a/src/MC/fix_bond_break.h +++ b/src/MC/fix_bond_break.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(bond/break,FixBondBreak) - +// clang-format on #else #ifndef LMP_FIX_BOND_BREAK_H diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index 333e98630e..b189d108c6 100644 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(bond/create,FixBondCreate) - +// clang-format on #else #ifndef LMP_FIX_BOND_CREATE_H diff --git a/src/MC/fix_bond_create_angle.h b/src/MC/fix_bond_create_angle.h index 320f3225f1..69973394ac 100644 --- a/src/MC/fix_bond_create_angle.h +++ b/src/MC/fix_bond_create_angle.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(bond/create/angle,FixBondCreateAngle) - +// clang-format on #else #ifndef LMP_FIX_BOND_CREATE_ANGLE_H diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h index ad72ac66aa..96ae936d95 100644 --- a/src/MC/fix_bond_swap.h +++ b/src/MC/fix_bond_swap.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(bond/swap,FixBondSwap) - +// clang-format on #else #ifndef LMP_FIX_BONDSWAP_H diff --git a/src/MC/fix_charge_regulation.h b/src/MC/fix_charge_regulation.h index 4f7ae57f96..3bcbc93b1a 100644 --- a/src/MC/fix_charge_regulation.h +++ b/src/MC/fix_charge_regulation.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(charge/regulation,FixChargeRegulation) - +// clang-format on #else #ifndef LMP_FIX_CHARGE_REGULATION_H diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 99153865f2..23cdedd224 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(gcmc,FixGCMC) - +// clang-format on #else #ifndef LMP_FIX_GCMC_H diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h index 6b95704612..c80b6d5a0d 100644 --- a/src/MC/fix_tfmc.h +++ b/src/MC/fix_tfmc.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(tfmc,FixTFMC) - +// clang-format on #else #ifndef LMP_FIX_TFMC_H diff --git a/src/MC/fix_widom.h b/src/MC/fix_widom.h index c12be4ad75..93043cc9e5 100644 --- a/src/MC/fix_widom.h +++ b/src/MC/fix_widom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(widom,FixWidom) - +// clang-format on #else #ifndef LMP_FIX_WIDOM_H diff --git a/src/MC/pair_dsmc.h b/src/MC/pair_dsmc.h index 784ada286c..ec85a64a11 100644 --- a/src/MC/pair_dsmc.h +++ b/src/MC/pair_dsmc.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dsmc,PairDSMC) - +// clang-format on #else #ifndef LMP_PAIR_DSMC_H diff --git a/src/MESSAGE/fix_client_md.h b/src/MESSAGE/fix_client_md.h index f2e43717a9..aad7673b81 100644 --- a/src/MESSAGE/fix_client_md.h +++ b/src/MESSAGE/fix_client_md.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(client/md,FixClientMD) - +// clang-format on #else #ifndef LMP_FIX_CLIENT_MD_H diff --git a/src/MESSAGE/message.h b/src/MESSAGE/message.h index d4099737e6..3eb0ad4a93 100644 --- a/src/MESSAGE/message.h +++ b/src/MESSAGE/message.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(message,Message) - +// clang-format on #else #ifndef LMP_MESSAGE_H diff --git a/src/MESSAGE/server.h b/src/MESSAGE/server.h index dffecaf1c8..ffe2e59991 100644 --- a/src/MESSAGE/server.h +++ b/src/MESSAGE/server.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(server,Server) - +// clang-format on #else #ifndef LMP_SERVER_H diff --git a/src/MISC/compute_msd_nongauss.h b/src/MISC/compute_msd_nongauss.h index 8931c50c09..3673eb4e81 100644 --- a/src/MISC/compute_msd_nongauss.h +++ b/src/MISC/compute_msd_nongauss.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(msd/nongauss,ComputeMSDNonGauss) - +// clang-format on #else #ifndef LMP_COMPUTE_MSD_NONGAUSS_H diff --git a/src/MISC/compute_ti.h b/src/MISC/compute_ti.h index d82343f4eb..17ffc40425 100644 --- a/src/MISC/compute_ti.h +++ b/src/MISC/compute_ti.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(ti,ComputeTI) - +// clang-format on #else #ifndef COMPUTE_TI_H diff --git a/src/MISC/dump_xtc.h b/src/MISC/dump_xtc.h index 5ec9cee342..4f1e5e8e2d 100644 --- a/src/MISC/dump_xtc.h +++ b/src/MISC/dump_xtc.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(xtc,DumpXTC) - +// clang-format on #else #ifndef LMP_DUMP_XTC_H diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h index 9bb66930a1..b314824658 100644 --- a/src/MISC/fix_deposit.h +++ b/src/MISC/fix_deposit.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(deposit,FixDeposit) - +// clang-format on #else #ifndef LMP_FIX_DEPOSIT_H diff --git a/src/MISC/fix_efield.h b/src/MISC/fix_efield.h index d18629bdbc..5701a71bd4 100644 --- a/src/MISC/fix_efield.h +++ b/src/MISC/fix_efield.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(efield,FixEfield) - +// clang-format on #else #ifndef LMP_FIX_EFIELD_H diff --git a/src/MISC/fix_evaporate.h b/src/MISC/fix_evaporate.h index d09875b5bd..926c40ce50 100644 --- a/src/MISC/fix_evaporate.h +++ b/src/MISC/fix_evaporate.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(evaporate,FixEvaporate) - +// clang-format on #else #ifndef LMP_FIX_EVAPORATE_H diff --git a/src/MISC/fix_gld.h b/src/MISC/fix_gld.h index d8fa7408a4..edbfdb7d0b 100644 --- a/src/MISC/fix_gld.h +++ b/src/MISC/fix_gld.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(gld,FixGLD) - +// clang-format on #else #ifndef LMP_FIX_GLD_H diff --git a/src/MISC/fix_oneway.h b/src/MISC/fix_oneway.h index aeb0e9532f..917dba3d66 100644 --- a/src/MISC/fix_oneway.h +++ b/src/MISC/fix_oneway.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(oneway,FixOneWay) - +// clang-format on #else #ifndef LMP_FIX_ONEWAY_H diff --git a/src/MISC/fix_orient_bcc.h b/src/MISC/fix_orient_bcc.h index 7059e4bbfd..5b0f33b8c2 100644 --- a/src/MISC/fix_orient_bcc.h +++ b/src/MISC/fix_orient_bcc.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(orient/bcc,FixOrientBCC) - +// clang-format on #else #ifndef LMP_FIX_ORIENT_BCC_H diff --git a/src/MISC/fix_orient_fcc.h b/src/MISC/fix_orient_fcc.h index a6ec2d1884..48d1ffb1dc 100644 --- a/src/MISC/fix_orient_fcc.h +++ b/src/MISC/fix_orient_fcc.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(orient/fcc,FixOrientFCC) - +// clang-format on #else #ifndef LMP_FIX_ORIENT_FCC_H diff --git a/src/MISC/fix_thermal_conductivity.h b/src/MISC/fix_thermal_conductivity.h index 0c59f29bd6..98b3055583 100644 --- a/src/MISC/fix_thermal_conductivity.h +++ b/src/MISC/fix_thermal_conductivity.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(thermal/conductivity,FixThermalConductivity) - +// clang-format on #else #ifndef LMP_FIX_THERMAL_CONDUCTIVITY_H diff --git a/src/MISC/fix_ttm.h b/src/MISC/fix_ttm.h index ddcebfe46a..9af69b6e5b 100644 --- a/src/MISC/fix_ttm.h +++ b/src/MISC/fix_ttm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ttm,FixTTM) - +// clang-format on #else #ifndef LMP_FIX_TTM_H diff --git a/src/MISC/fix_viscosity.h b/src/MISC/fix_viscosity.h index 519658a27f..d5778043de 100644 --- a/src/MISC/fix_viscosity.h +++ b/src/MISC/fix_viscosity.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(viscosity,FixViscosity) - +// clang-format on #else #ifndef LMP_FIX_VISCOSITY_H diff --git a/src/MISC/pair_nm_cut.h b/src/MISC/pair_nm_cut.h index 83a0846321..82b4760a9e 100644 --- a/src/MISC/pair_nm_cut.h +++ b/src/MISC/pair_nm_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(nm/cut,PairNMCut) - +// clang-format on #else #ifndef LMP_PAIR_NM_CUT_H diff --git a/src/MISC/pair_nm_cut_coul_cut.h b/src/MISC/pair_nm_cut_coul_cut.h index 0586f0a16f..14764ce698 100644 --- a/src/MISC/pair_nm_cut_coul_cut.h +++ b/src/MISC/pair_nm_cut_coul_cut.h @@ -12,10 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(nm/cut/coul/cut,PairNMCutCoulCut) - - +// clang-format on #else #ifndef LMP_PAIR_NM_CUT_COUL_CUT_H diff --git a/src/MISC/pair_nm_cut_coul_long.h b/src/MISC/pair_nm_cut_coul_long.h index 4a8e49e2b6..9c0b0f2039 100644 --- a/src/MISC/pair_nm_cut_coul_long.h +++ b/src/MISC/pair_nm_cut_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(nm/cut/coul/long,PairNMCutCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_NM_CUT_COUL_LONG_H diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h index 01255fff6d..eb485ab6fc 100644 --- a/src/MLIAP/compute_mliap.h +++ b/src/MLIAP/compute_mliap.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(mliap,ComputeMLIAP) - +// clang-format on #else #ifndef LMP_COMPUTE_MLIAP_H diff --git a/src/MLIAP/pair_mliap.h b/src/MLIAP/pair_mliap.h index d8fb82c8b7..b3d4d33ca3 100644 --- a/src/MLIAP/pair_mliap.h +++ b/src/MLIAP/pair_mliap.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(mliap,PairMLIAP) - +// clang-format on #else #ifndef LMP_PAIR_MLIAP_H diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h index 28ed51e8ce..09ce9c7c50 100644 --- a/src/MOLECULE/angle_charmm.h +++ b/src/MOLECULE/angle_charmm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(charmm,AngleCharmm) - +// clang-format on #else #ifndef LMP_ANGLE_CHARMM_H diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h index 915acab85e..37847975cd 100644 --- a/src/MOLECULE/angle_cosine.h +++ b/src/MOLECULE/angle_cosine.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine,AngleCosine) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_H diff --git a/src/MOLECULE/angle_cosine_delta.h b/src/MOLECULE/angle_cosine_delta.h index 28a14149f6..b00a6b0159 100644 --- a/src/MOLECULE/angle_cosine_delta.h +++ b/src/MOLECULE/angle_cosine_delta.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/delta,AngleCosineDelta) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_DELTA_H diff --git a/src/MOLECULE/angle_cosine_periodic.h b/src/MOLECULE/angle_cosine_periodic.h index 2f25245dbe..3606919148 100644 --- a/src/MOLECULE/angle_cosine_periodic.h +++ b/src/MOLECULE/angle_cosine_periodic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/periodic, AngleCosinePeriodic) - +// clang-format on #else #ifndef LMP_ANGLE_PERIODIC_H diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h index d4539a3b23..16cf120eb4 100644 --- a/src/MOLECULE/angle_cosine_squared.h +++ b/src/MOLECULE/angle_cosine_squared.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/squared,AngleCosineSquared) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_SQUARED_H diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h index 109da340c7..a99919c513 100644 --- a/src/MOLECULE/angle_harmonic.h +++ b/src/MOLECULE/angle_harmonic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(harmonic,AngleHarmonic) - +// clang-format on #else #ifndef LMP_ANGLE_HARMONIC_H diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h index bbfa6d38b7..4d5de3664e 100644 --- a/src/MOLECULE/angle_table.h +++ b/src/MOLECULE/angle_table.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(table,AngleTable) - +// clang-format on #else #ifndef LMP_ANGLE_TABLE_H diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index 6bff95af40..a3f12a84b0 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(angle,AtomVecAngle) - +// clang-format on #else #ifndef LMP_ATOM_VEC_ANGLE_H diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index ba32265374..da6edc5664 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(bond,AtomVecBond) - +// clang-format on #else #ifndef LMP_ATOM_VEC_BOND_H diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 569ea4e11d..8b8834ce34 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(full,AtomVecFull) - +// clang-format on #else #ifndef LMP_ATOM_VEC_FULL_H diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index 9203e5d040..decaa3c9b7 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(molecular,AtomVecMolecular) - +// clang-format on #else #ifndef LMP_ATOM_VEC_MOLECULAR_H diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index efc178ad5a..2e48c1876e 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(template,AtomVecTemplate) - +// clang-format on #else #ifndef LMP_ATOM_VEC_TEMPLATE_H diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index 915b5cf23b..279f51c976 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(fene,BondFENE) - +// clang-format on #else #ifndef LMP_BOND_FENE_H diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index b2f62d49fc..5c8d9274f6 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(fene/expand,BondFENEExpand) - +// clang-format on #else #ifndef LMP_BOND_FENE_EXPAND_H diff --git a/src/MOLECULE/bond_gromos.h b/src/MOLECULE/bond_gromos.h index 54cfb19a92..3040c2ba3c 100644 --- a/src/MOLECULE/bond_gromos.h +++ b/src/MOLECULE/bond_gromos.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(gromos,BondGromos) - +// clang-format on #else #ifndef LMP_BOND_GROMOS_H diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h index b335e23a97..3b9472df5d 100644 --- a/src/MOLECULE/bond_harmonic.h +++ b/src/MOLECULE/bond_harmonic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(harmonic,BondHarmonic) - +// clang-format on #else #ifndef LMP_BOND_HARMONIC_H diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h index 6110eda171..621d04e9c4 100644 --- a/src/MOLECULE/bond_morse.h +++ b/src/MOLECULE/bond_morse.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(morse,BondMorse) - +// clang-format on #else #ifndef LMP_BOND_MORSE_H diff --git a/src/MOLECULE/bond_nonlinear.h b/src/MOLECULE/bond_nonlinear.h index 8624e9bb14..fc80b5894f 100644 --- a/src/MOLECULE/bond_nonlinear.h +++ b/src/MOLECULE/bond_nonlinear.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(nonlinear,BondNonlinear) - +// clang-format on #else #ifndef LMP_BOND_NONLINEAR_H diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h index 0642b5e8d4..3d03b5b0aa 100644 --- a/src/MOLECULE/bond_quartic.h +++ b/src/MOLECULE/bond_quartic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(quartic,BondQuartic) - +// clang-format on #else #ifndef LMP_BOND_QUARTIC_H diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h index 3c95069ee2..8309298b59 100644 --- a/src/MOLECULE/bond_table.h +++ b/src/MOLECULE/bond_table.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(table,BondTable) - +// clang-format on #else #ifndef LMP_BOND_TABLE_H diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h index 54ff666e0b..206b3e70ca 100644 --- a/src/MOLECULE/dihedral_charmm.h +++ b/src/MOLECULE/dihedral_charmm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(charmm,DihedralCharmm) - +// clang-format on #else #ifndef LMP_DIHEDRAL_CHARMM_H diff --git a/src/MOLECULE/dihedral_charmmfsw.h b/src/MOLECULE/dihedral_charmmfsw.h index 89a0539a1d..b2c6c35b89 100644 --- a/src/MOLECULE/dihedral_charmmfsw.h +++ b/src/MOLECULE/dihedral_charmmfsw.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(charmmfsw,DihedralCharmmfsw) - +// clang-format on #else #ifndef LMP_DIHEDRAL_CHARMMFSW_H diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h index d1fe038c5e..66dade5ea2 100644 --- a/src/MOLECULE/dihedral_harmonic.h +++ b/src/MOLECULE/dihedral_harmonic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(harmonic,DihedralHarmonic) - +// clang-format on #else #ifndef LMP_DIHEDRAL_HARMONIC_H diff --git a/src/MOLECULE/dihedral_helix.h b/src/MOLECULE/dihedral_helix.h index f8981dd34a..249014077b 100644 --- a/src/MOLECULE/dihedral_helix.h +++ b/src/MOLECULE/dihedral_helix.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(helix,DihedralHelix) - +// clang-format on #else #ifndef LMP_DIHEDRAL_HELIX_H diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index 92e4d24723..559f47d10e 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(multi/harmonic,DihedralMultiHarmonic) - +// clang-format on #else #ifndef LMP_DIHEDRAL_MULTI_HARMONIC_H diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index c6f6ad7ad0..58ec5ab69d 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(opls,DihedralOPLS) - +// clang-format on #else #ifndef LMP_DIHEDRAL_OPLS_H diff --git a/src/MOLECULE/fix_cmap.h b/src/MOLECULE/fix_cmap.h index d1dd3afbf2..8dd0b01ed6 100644 --- a/src/MOLECULE/fix_cmap.h +++ b/src/MOLECULE/fix_cmap.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(cmap,FixCMAP) - +// clang-format on #else #ifndef LMP_FIX_CMAP_H diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index 8edbe5144d..25e3fdfa5e 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(cvff,ImproperCvff) - +// clang-format on #else #ifndef LMP_IMPROPER_CVFF_H diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h index 86b8bf34f6..becb85ef91 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(harmonic,ImproperHarmonic) - +// clang-format on #else #ifndef LMP_IMPROPER_HARMONIC_H diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h index 7a89fc5331..81adca47b7 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(umbrella,ImproperUmbrella) - +// clang-format on #else #ifndef LMP_IMPROPER_UMBRELLA_H diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.h b/src/MOLECULE/pair_hbond_dreiding_lj.h index 5cd745e6ae..8a25ad127e 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.h +++ b/src/MOLECULE/pair_hbond_dreiding_lj.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(hbond/dreiding/lj,PairHbondDreidingLJ) - +// clang-format on #else #ifndef LMP_PAIR_HBOND_DREIDING_LJ_H diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.h b/src/MOLECULE/pair_hbond_dreiding_morse.h index dc4b9b8614..cdac065fc9 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.h +++ b/src/MOLECULE/pair_hbond_dreiding_morse.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(hbond/dreiding/morse,PairHbondDreidingMorse) - +// clang-format on #else #ifndef LMP_PAIR_HBOND_DREIDING_MORSE_H diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h index 9a1e3cb1ea..c2f2930023 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/charmm,PairLJCharmmCoulCharmm) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_H diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h index ead7792c4f..19fde17145 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/charmm/implicit,PairLJCharmmCoulCharmmImplicit) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_IMPLICIT_H diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h index 82dbd44e9e..cd0c526381 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmmfsw/coul/charmmfsh,PairLJCharmmfswCoulCharmmfsh) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMMFSW_COUL_CHARMMFSH_H diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.h b/src/MOLECULE/pair_lj_cut_tip4p_cut.h index 4852275030..7370793ff0 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.h +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/tip4p/cut,PairLJCutTIP4PCut) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_TIP4P_CUT_H diff --git a/src/MOLECULE/pair_tip4p_cut.h b/src/MOLECULE/pair_tip4p_cut.h index d0ff796d39..595d545e9d 100644 --- a/src/MOLECULE/pair_tip4p_cut.h +++ b/src/MOLECULE/pair_tip4p_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tip4p/cut,PairTIP4PCut) - +// clang-format on #else #ifndef LMP_PAIR_TIP4P_CUT_H diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h index 3486f20f53..b02469faf6 100644 --- a/src/MPIIO/dump_atom_mpiio.h +++ b/src/MPIIO/dump_atom_mpiio.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(atom/mpiio,DumpAtomMPIIO) - +// clang-format on #else #ifndef LMP_DUMP_ATOM_MPIIO_H diff --git a/src/MPIIO/dump_cfg_mpiio.h b/src/MPIIO/dump_cfg_mpiio.h index d0855f55fb..f6e0aec6ae 100644 --- a/src/MPIIO/dump_cfg_mpiio.h +++ b/src/MPIIO/dump_cfg_mpiio.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(cfg/mpiio,DumpCFGMPIIO) - +// clang-format on #else #ifndef LMP_DUMP_CFG_MPIIO_H diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h index 8be38364b3..0b5cf00045 100644 --- a/src/MPIIO/dump_custom_mpiio.h +++ b/src/MPIIO/dump_custom_mpiio.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(custom/mpiio,DumpCustomMPIIO) - +// clang-format on #else #ifndef LMP_DUMP_CUSTOM_MPIIO_H diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h index b2fde6306a..6cd6ac918f 100644 --- a/src/MPIIO/dump_xyz_mpiio.h +++ b/src/MPIIO/dump_xyz_mpiio.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(xyz/mpiio,DumpXYZMPIIO) - +// clang-format on #else #ifndef LMP_DUMP_XYZ_MPIIO_H diff --git a/src/MSCG/fix_mscg.h b/src/MSCG/fix_mscg.h index 520a6b1ac3..88bac8c91c 100644 --- a/src/MSCG/fix_mscg.h +++ b/src/MSCG/fix_mscg.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(mscg,FixMSCG) - +// clang-format on #else #ifndef LMP_FIX_MSCG_H diff --git a/src/OPT/pair_eam_alloy_opt.h b/src/OPT/pair_eam_alloy_opt.h index 6c56ca76dd..1555d3121b 100644 --- a/src/OPT/pair_eam_alloy_opt.h +++ b/src/OPT/pair_eam_alloy_opt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/alloy/opt,PairEAMAlloyOpt) - +// clang-format on #else #ifndef LMP_PAIR_EAM_ALLOY_OPT_H diff --git a/src/OPT/pair_eam_fs_opt.h b/src/OPT/pair_eam_fs_opt.h index 63f0ea8499..9dde18f0ec 100644 --- a/src/OPT/pair_eam_fs_opt.h +++ b/src/OPT/pair_eam_fs_opt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/fs/opt,PairEAMFSOpt) - +// clang-format on #else #ifndef LMP_PAIR_EAM_FS_OPT_H diff --git a/src/OPT/pair_eam_opt.h b/src/OPT/pair_eam_opt.h index 6805e2a1cb..c885db47c4 100644 --- a/src/OPT/pair_eam_opt.h +++ b/src/OPT/pair_eam_opt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/opt,PairEAMOpt) - +// clang-format on #else #ifndef LMP_PAIR_EAM_OPT_H diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.h b/src/OPT/pair_lj_charmm_coul_long_opt.h index 3f1bf44a8f..f387eccb8e 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.h +++ b/src/OPT/pair_lj_charmm_coul_long_opt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/long/opt,PairLJCharmmCoulLongOpt) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_OPT_H diff --git a/src/OPT/pair_lj_cut_coul_long_opt.h b/src/OPT/pair_lj_cut_coul_long_opt.h index b136dcb34d..b29e0a0ad5 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.h +++ b/src/OPT/pair_lj_cut_coul_long_opt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/long/opt,PairLJCutCoulLongOpt) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_LONG_OPT_H diff --git a/src/OPT/pair_lj_cut_opt.h b/src/OPT/pair_lj_cut_opt.h index 60afee870e..6c26a19041 100644 --- a/src/OPT/pair_lj_cut_opt.h +++ b/src/OPT/pair_lj_cut_opt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/opt,PairLJCutOpt) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_OPT_H diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.h b/src/OPT/pair_lj_cut_tip4p_long_opt.h index 79c1d1e001..044e347311 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.h +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/tip4p/long/opt,PairLJCutTIP4PLongOpt) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_TIP4P_LONG_OPT_H diff --git a/src/OPT/pair_lj_long_coul_long_opt.h b/src/OPT/pair_lj_long_coul_long_opt.h index 39a8dabbfd..beeca59df4 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.h +++ b/src/OPT/pair_lj_long_coul_long_opt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/long/coul/long/opt,PairLJLongCoulLongOpt) - +// clang-format on #else #ifndef LMP_PAIR_LJ_LONG_COUL_LONG_OPT_H diff --git a/src/OPT/pair_morse_opt.h b/src/OPT/pair_morse_opt.h index bb870d6e6e..31576ec536 100644 --- a/src/OPT/pair_morse_opt.h +++ b/src/OPT/pair_morse_opt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(morse/opt,PairMorseOpt) - +// clang-format on #else #ifndef LMP_PAIR_MORSE_OPT_H diff --git a/src/OPT/pair_ufm_opt.h b/src/OPT/pair_ufm_opt.h index 6df271edad..9b49331208 100644 --- a/src/OPT/pair_ufm_opt.h +++ b/src/OPT/pair_ufm_opt.h @@ -18,9 +18,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(ufm/opt,PairUFMOpt) - +// clang-format on #else #ifndef LMP_PAIR_UFM_OPT_H diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index 66ef2d4230..2cbdaf1415 100644 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(peri,AtomVecPeri) - +// clang-format on #else #ifndef LMP_ATOM_VEC_PERI_H diff --git a/src/PERI/compute_damage_atom.h b/src/PERI/compute_damage_atom.h index ea0c4fd993..57d11159f4 100644 --- a/src/PERI/compute_damage_atom.h +++ b/src/PERI/compute_damage_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(damage/atom,ComputeDamageAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_DAMAGE_ATOM_H diff --git a/src/PERI/compute_dilatation_atom.h b/src/PERI/compute_dilatation_atom.h index ead6a68189..a2bcef7a77 100644 --- a/src/PERI/compute_dilatation_atom.h +++ b/src/PERI/compute_dilatation_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(dilatation/atom,ComputeDilatationAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_DILATATION_ATOM_H diff --git a/src/PERI/compute_plasticity_atom.h b/src/PERI/compute_plasticity_atom.h index 0022bf2215..75c6898ebc 100644 --- a/src/PERI/compute_plasticity_atom.h +++ b/src/PERI/compute_plasticity_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(plasticity/atom,ComputePlasticityAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_PLASTICITY_ATOM_H diff --git a/src/PERI/fix_peri_neigh.h b/src/PERI/fix_peri_neigh.h index b72d666390..0038568e5f 100644 --- a/src/PERI/fix_peri_neigh.h +++ b/src/PERI/fix_peri_neigh.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(PERI_NEIGH,FixPeriNeigh) - +// clang-format on #else #ifndef LMP_FIX_PERI_NEIGH_H diff --git a/src/PERI/pair_peri_eps.h b/src/PERI/pair_peri_eps.h index 39e0a6c034..61577050a2 100644 --- a/src/PERI/pair_peri_eps.h +++ b/src/PERI/pair_peri_eps.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(peri/eps,PairPeriEPS) - +// clang-format on #else #ifndef LMP_PAIR_PERI_EPS_H diff --git a/src/PERI/pair_peri_lps.h b/src/PERI/pair_peri_lps.h index 0cdaa93656..7a0ba426fa 100644 --- a/src/PERI/pair_peri_lps.h +++ b/src/PERI/pair_peri_lps.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(peri/lps,PairPeriLPS) - +// clang-format on #else #ifndef LMP_PAIR_PERI_LPS_H diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h index 543d87424e..a7e163507a 100644 --- a/src/PERI/pair_peri_pmb.h +++ b/src/PERI/pair_peri_pmb.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(peri/pmb,PairPeriPMB) - +// clang-format on #else #ifndef LMP_PAIR_PERI_PMB_H diff --git a/src/PERI/pair_peri_ves.h b/src/PERI/pair_peri_ves.h index 8e52027055..f1056272f2 100644 --- a/src/PERI/pair_peri_ves.h +++ b/src/PERI/pair_peri_ves.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(peri/ves,PairPeriVES) - +// clang-format on #else #ifndef LMP_PAIR_PERI_VES_H diff --git a/src/PLUGIN/plugin.h b/src/PLUGIN/plugin.h index bc1d473c90..6a8959750d 100644 --- a/src/PLUGIN/plugin.h +++ b/src/PLUGIN/plugin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(plugin,Plugin) - +// clang-format on #else #ifndef LMP_PLUGIN_H diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h index 30f6c775d7..1799c9f862 100644 --- a/src/POEMS/fix_poems.h +++ b/src/POEMS/fix_poems.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(poems,FixPOEMS) - +// clang-format on #else #ifndef LMP_FIX_POEMS_H diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h index 63cdaea8de..064076d637 100644 --- a/src/PYTHON/fix_python_invoke.h +++ b/src/PYTHON/fix_python_invoke.h @@ -12,10 +12,10 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(python/invoke,FixPythonInvoke) FixStyle(python,FixPythonInvoke) - +// clang-format on #else #ifndef LMP_FIX_PYTHON_INVOKE_H diff --git a/src/PYTHON/fix_python_move.h b/src/PYTHON/fix_python_move.h index e1257e8fe5..1b55e6b322 100644 --- a/src/PYTHON/fix_python_move.h +++ b/src/PYTHON/fix_python_move.h @@ -22,9 +22,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(python/move,FixPythonMove) - +// clang-format on #else #ifndef LMP_FIX_PYTHON_MOVE_H diff --git a/src/PYTHON/pair_python.h b/src/PYTHON/pair_python.h index 1ca290f4a1..a016fb9cdb 100644 --- a/src/PYTHON/pair_python.h +++ b/src/PYTHON/pair_python.h @@ -22,9 +22,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(python,PairPython) - +// clang-format on #else #ifndef LMP_PAIR_PYTHON_H diff --git a/src/QEQ/fix_qeq_dynamic.h b/src/QEQ/fix_qeq_dynamic.h index 36bd448065..c7ae12658f 100644 --- a/src/QEQ/fix_qeq_dynamic.h +++ b/src/QEQ/fix_qeq_dynamic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qeq/dynamic,FixQEqDynamic) - +// clang-format on #else #ifndef LMP_FIX_QEQ_DYNAMIC_H diff --git a/src/QEQ/fix_qeq_fire.h b/src/QEQ/fix_qeq_fire.h index 26663e5a45..0af4871392 100644 --- a/src/QEQ/fix_qeq_fire.h +++ b/src/QEQ/fix_qeq_fire.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qeq/fire,FixQEqFire) - +// clang-format on #else #ifndef LMP_FIX_QEQ_FIRE_H diff --git a/src/QEQ/fix_qeq_point.h b/src/QEQ/fix_qeq_point.h index 323a2ba489..642b82a532 100644 --- a/src/QEQ/fix_qeq_point.h +++ b/src/QEQ/fix_qeq_point.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qeq/point,FixQEqPoint) - +// clang-format on #else #ifndef LMP_FIX_QEQ_POINT_H diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h index a9524fa382..0f7f43d5ac 100644 --- a/src/QEQ/fix_qeq_shielded.h +++ b/src/QEQ/fix_qeq_shielded.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qeq/shielded,FixQEqShielded) - +// clang-format on #else #ifndef LMP_FIX_QEQ_SHIELDED_H diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h index 9e9a9bbd67..7198a2408b 100644 --- a/src/QEQ/fix_qeq_slater.h +++ b/src/QEQ/fix_qeq_slater.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qeq/slater,FixQEqSlater) - +// clang-format on #else #ifndef LMP_FIX_QEQ_SLATER_H diff --git a/src/REPLICA/compute_event_displace.h b/src/REPLICA/compute_event_displace.h index 269eef438a..5f621d4cdc 100644 --- a/src/REPLICA/compute_event_displace.h +++ b/src/REPLICA/compute_event_displace.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(event/displace,ComputeEventDisplace) - +// clang-format on #else #ifndef LMP_COMPUTE_EVENT_DISPLACE_H diff --git a/src/REPLICA/fix_event_hyper.h b/src/REPLICA/fix_event_hyper.h index 9a04a30bed..d5d345c723 100644 --- a/src/REPLICA/fix_event_hyper.h +++ b/src/REPLICA/fix_event_hyper.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(EVENT/HYPER,FixEventHyper) - +// clang-format on #else #ifndef LMP_FIX_EVENT_HYPER_H diff --git a/src/REPLICA/fix_event_prd.h b/src/REPLICA/fix_event_prd.h index 2f28c62dd4..efead3de4d 100644 --- a/src/REPLICA/fix_event_prd.h +++ b/src/REPLICA/fix_event_prd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(EVENT/PRD,FixEventPRD) - +// clang-format on #else #ifndef LMP_FIX_EVENT_PRD_H diff --git a/src/REPLICA/fix_event_tad.h b/src/REPLICA/fix_event_tad.h index e1e976a0ba..8854eb227c 100644 --- a/src/REPLICA/fix_event_tad.h +++ b/src/REPLICA/fix_event_tad.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(EVENT/TAD,FixEventTAD) - +// clang-format on #else #ifndef LMP_FIX_EVENT_TAD_H diff --git a/src/REPLICA/fix_hyper_global.h b/src/REPLICA/fix_hyper_global.h index 8f7620ca66..aa52d52afd 100644 --- a/src/REPLICA/fix_hyper_global.h +++ b/src/REPLICA/fix_hyper_global.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(hyper/global,FixHyperGlobal) - +// clang-format on #else #ifndef LMP_FIX_HYPER_GLOBAL_H diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h index 4085a82de4..3f81d09119 100644 --- a/src/REPLICA/fix_hyper_local.h +++ b/src/REPLICA/fix_hyper_local.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(hyper/local,FixHyperLocal) - +// clang-format on #else #ifndef LMP_FIX_HYPER_LOCAL_H diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h index b686ef6d47..0d0ea2bf2d 100644 --- a/src/REPLICA/fix_neb.h +++ b/src/REPLICA/fix_neb.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(neb,FixNEB) - +// clang-format on #else #ifndef LMP_FIX_NEB_H diff --git a/src/REPLICA/hyper.h b/src/REPLICA/hyper.h index a6418c89a0..64fcdd3fb9 100644 --- a/src/REPLICA/hyper.h +++ b/src/REPLICA/hyper.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(hyper,Hyper) - +// clang-format on #else #ifndef LMP_HYPER_H diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 6c4071baa1..1a214ef1d7 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(neb,NEB) - +// clang-format on #else #ifndef LMP_NEB_H diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h index c21ec4e319..e2754501ed 100644 --- a/src/REPLICA/prd.h +++ b/src/REPLICA/prd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(prd,PRD) - +// clang-format on #else #ifndef LMP_PRD_H diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h index cf2136f0d5..bd51075ca5 100644 --- a/src/REPLICA/tad.h +++ b/src/REPLICA/tad.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(tad,TAD) - +// clang-format on #else #ifndef LMP_TAD_H diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h index 40293de483..38271c2113 100644 --- a/src/REPLICA/temper.h +++ b/src/REPLICA/temper.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(temper,Temper) - +// clang-format on #else #ifndef LMP_TEMPER_H diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index e2c9ac2900..11c464b22c 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef INTEGRATE_CLASS - +// clang-format off IntegrateStyle(verlet/split,VerletSplit) - +// clang-format on #else #ifndef LMP_VERLET_SPLIT_H diff --git a/src/RIGID/compute_erotate_rigid.h b/src/RIGID/compute_erotate_rigid.h index fae6cf5a10..13dcd833c7 100644 --- a/src/RIGID/compute_erotate_rigid.h +++ b/src/RIGID/compute_erotate_rigid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(erotate/rigid,ComputeERotateRigid) - +// clang-format on #else #ifndef LMP_COMPUTE_EROTATE_RIGID_H diff --git a/src/RIGID/compute_ke_rigid.h b/src/RIGID/compute_ke_rigid.h index 2cbd059da3..a501585cd2 100644 --- a/src/RIGID/compute_ke_rigid.h +++ b/src/RIGID/compute_ke_rigid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(ke/rigid,ComputeKERigid) - +// clang-format on #else #ifndef LMP_COMPUTE_KE_RIGID_H diff --git a/src/RIGID/compute_rigid_local.h b/src/RIGID/compute_rigid_local.h index 1fb7e93b5b..185acfd1c4 100644 --- a/src/RIGID/compute_rigid_local.h +++ b/src/RIGID/compute_rigid_local.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(rigid/local,ComputeRigidLocal) - +// clang-format on #else #ifndef LMP_COMPUTE_RIGID_LOCAL_H diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h index 456b99320a..1dc448a4ce 100644 --- a/src/RIGID/fix_ehex.h +++ b/src/RIGID/fix_ehex.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS - +// clang-format off FixStyle(ehex,FixEHEX) - +// clang-format on #else #ifndef LMP_FIX_EHEX_H diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h index 7b541bac77..6b97660d91 100644 --- a/src/RIGID/fix_rattle.h +++ b/src/RIGID/fix_rattle.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rattle,FixRattle) - +// clang-format on #else #ifndef LMP_FIX_RATTLE_H diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index e04b4cf143..f75d1ecabd 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid,FixRigid) - +// clang-format on #else #ifndef LMP_FIX_RIGID_H diff --git a/src/RIGID/fix_rigid_nph.h b/src/RIGID/fix_rigid_nph.h index 9f716286ae..b512b4082e 100644 --- a/src/RIGID/fix_rigid_nph.h +++ b/src/RIGID/fix_rigid_nph.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/nph,FixRigidNPH) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NPH_H diff --git a/src/RIGID/fix_rigid_nph_small.h b/src/RIGID/fix_rigid_nph_small.h index 798d0b904b..eeeb8d7fb4 100644 --- a/src/RIGID/fix_rigid_nph_small.h +++ b/src/RIGID/fix_rigid_nph_small.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/nph/small,FixRigidNPHSmall) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NPH_SMALL_H diff --git a/src/RIGID/fix_rigid_npt.h b/src/RIGID/fix_rigid_npt.h index 6c10f44ac9..61f32c6b34 100644 --- a/src/RIGID/fix_rigid_npt.h +++ b/src/RIGID/fix_rigid_npt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/npt,FixRigidNPT) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NPT_H diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h index 2b3f0e3b5e..d756e98cd4 100644 --- a/src/RIGID/fix_rigid_npt_small.h +++ b/src/RIGID/fix_rigid_npt_small.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/npt/small,FixRigidNPTSmall) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NPT_SMALL_H diff --git a/src/RIGID/fix_rigid_nve.h b/src/RIGID/fix_rigid_nve.h index 59ba184279..c3256b4517 100644 --- a/src/RIGID/fix_rigid_nve.h +++ b/src/RIGID/fix_rigid_nve.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/nve,FixRigidNVE) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NVE_H diff --git a/src/RIGID/fix_rigid_nve_small.h b/src/RIGID/fix_rigid_nve_small.h index 96de7f2bcd..cfbc1c83fb 100644 --- a/src/RIGID/fix_rigid_nve_small.h +++ b/src/RIGID/fix_rigid_nve_small.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/nve/small,FixRigidNVESmall) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NVE_SMALL_H diff --git a/src/RIGID/fix_rigid_nvt.h b/src/RIGID/fix_rigid_nvt.h index 4c2c003d78..5d3f597bd0 100644 --- a/src/RIGID/fix_rigid_nvt.h +++ b/src/RIGID/fix_rigid_nvt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/nvt,FixRigidNVT) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NVT_H diff --git a/src/RIGID/fix_rigid_nvt_small.h b/src/RIGID/fix_rigid_nvt_small.h index 4f83546b77..c5088ad5f3 100644 --- a/src/RIGID/fix_rigid_nvt_small.h +++ b/src/RIGID/fix_rigid_nvt_small.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/nvt/small,FixRigidNVTSmall) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NVT_SMALL_H diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index 16a5e58da5..03fb7134ad 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/small,FixRigidSmall) - +// clang-format on #else #ifndef LMP_FIX_RIGID_SMALL_H diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index d627986038..82b9cb33fe 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(shake,FixShake) - +// clang-format on #else #ifndef LMP_FIX_SHAKE_H diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index e2cf1cb025..2afd51bfb0 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(append/atoms,FixAppendAtoms) - +// clang-format on #else #ifndef FIX_APPEND_ATOMS_H diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h index e253e1860f..b7f2e63632 100644 --- a/src/SHOCK/fix_msst.h +++ b/src/SHOCK/fix_msst.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(msst,FixMSST) - +// clang-format on #else #ifndef FIX_MSST_H diff --git a/src/SHOCK/fix_nphug.h b/src/SHOCK/fix_nphug.h index bdf28d75d1..c030601093 100644 --- a/src/SHOCK/fix_nphug.h +++ b/src/SHOCK/fix_nphug.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nphug,FixNPHug) - +// clang-format on #else #ifndef LMP_FIX_NPHUG_H diff --git a/src/SHOCK/fix_wall_piston.h b/src/SHOCK/fix_wall_piston.h index 1801d5c86a..1953f0076d 100644 --- a/src/SHOCK/fix_wall_piston.h +++ b/src/SHOCK/fix_wall_piston.h @@ -11,9 +11,9 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/piston,FixWallPiston) - +// clang-format on #else #ifndef LMP_FIX_WALL_PISTON_H diff --git a/src/SNAP/compute_sna_atom.h b/src/SNAP/compute_sna_atom.h index c9ef46a2f5..d5342068be 100644 --- a/src/SNAP/compute_sna_atom.h +++ b/src/SNAP/compute_sna_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(sna/atom,ComputeSNAAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_SNA_ATOM_H diff --git a/src/SNAP/compute_snad_atom.h b/src/SNAP/compute_snad_atom.h index e5c54226e8..e78abedf8f 100644 --- a/src/SNAP/compute_snad_atom.h +++ b/src/SNAP/compute_snad_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(snad/atom,ComputeSNADAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_SNAD_ATOM_H diff --git a/src/SNAP/compute_snap.h b/src/SNAP/compute_snap.h index 43fe4df882..9cc0b4409a 100644 --- a/src/SNAP/compute_snap.h +++ b/src/SNAP/compute_snap.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(snap,ComputeSnap) - +// clang-format on #else #ifndef LMP_COMPUTE_SNAP_H diff --git a/src/SNAP/compute_snav_atom.h b/src/SNAP/compute_snav_atom.h index 36a64239da..4b5dea191f 100644 --- a/src/SNAP/compute_snav_atom.h +++ b/src/SNAP/compute_snav_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(snav/atom,ComputeSNAVAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_SNAV_ATOM_H diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h index 3f8393b03c..af33606fbe 100644 --- a/src/SNAP/pair_snap.h +++ b/src/SNAP/pair_snap.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(snap,PairSNAP) - +// clang-format on #else #ifndef LMP_PAIR_SNAP_H diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index 6aa1cccee0..c85a24c66f 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(spin,AtomVecSpin) - +// clang-format on #else #ifndef LMP_ATOM_VEC_SPIN_H diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index 3b4c28674e..422b7dfd4c 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(spin,ComputeSpin) - +// clang-format on #else #ifndef LMP_COMPUTE_SPIN_H diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 3e228536a2..3cc28af879 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(langevin/spin,FixLangevinSpin) - +// clang-format on #else #ifndef LMP_FIX_LANGEVIN_SPIN_H diff --git a/src/SPIN/fix_neb_spin.h b/src/SPIN/fix_neb_spin.h index 3c095ef3c2..86fb01cb2b 100644 --- a/src/SPIN/fix_neb_spin.h +++ b/src/SPIN/fix_neb_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(neb/spin,FixNEBSpin) - +// clang-format on #else #ifndef LMP_FIX_NEB_SPIN_H diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index a10b36908b..1f67bb0447 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/spin,FixNVESpin) - +// clang-format on #else #ifndef LMP_FIX_NVE_SPIN_H diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index ac0c0eaf0b..c55f16ae54 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(precession/spin,FixPrecessionSpin) - +// clang-format on #else #ifndef LMP_FIX_PRECESSION_SPIN_H diff --git a/src/SPIN/fix_setforce_spin.h b/src/SPIN/fix_setforce_spin.h index 4809bb801b..f91ffd6c00 100644 --- a/src/SPIN/fix_setforce_spin.h +++ b/src/SPIN/fix_setforce_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(setforce/spin,FixSetForceSpin) - +// clang-format on #else #ifndef LMP_FIX_SET_FORCE_SPIN_H diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h index ee4bfb20b4..8a6c26df05 100644 --- a/src/SPIN/min_spin.h +++ b/src/SPIN/min_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef MINIMIZE_CLASS - +// clang-format off MinimizeStyle(spin,MinSpin) - +// clang-format on #else #ifndef LMP_MIN_SPIN_H diff --git a/src/SPIN/min_spin_cg.h b/src/SPIN/min_spin_cg.h index 5d87e05f4e..631d7b5a6b 100644 --- a/src/SPIN/min_spin_cg.h +++ b/src/SPIN/min_spin_cg.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef MINIMIZE_CLASS - +// clang-format off MinimizeStyle(spin/cg, MinSpinCG) - +// clang-format on #else #ifndef LMP_MIN_SPIN_CG_H diff --git a/src/SPIN/min_spin_lbfgs.h b/src/SPIN/min_spin_lbfgs.h index de21c8b3a5..11df86b10a 100644 --- a/src/SPIN/min_spin_lbfgs.h +++ b/src/SPIN/min_spin_lbfgs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef MINIMIZE_CLASS - +// clang-format off MinimizeStyle(spin/lbfgs, MinSpinLBFGS) - +// clang-format on #else #ifndef LMP_MIN_SPIN_LBFGS_H diff --git a/src/SPIN/neb_spin.h b/src/SPIN/neb_spin.h index bdb7e34caf..5d4c15ddf8 100644 --- a/src/SPIN/neb_spin.h +++ b/src/SPIN/neb_spin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(neb/spin,NEBSpin) - +// clang-format on #else #ifndef LMP_NEB_SPIN_H diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h index 3adceaf1c7..b8e4662eb4 100644 --- a/src/SPIN/pair_spin_dipole_cut.h +++ b/src/SPIN/pair_spin_dipole_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(spin/dipole/cut,PairSpinDipoleCut) - +// clang-format on #else #ifndef LMP_PAIR_SPIN_DIPOLE_CUT_H diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h index 1ec30cdb93..0e3bcfe0a8 100644 --- a/src/SPIN/pair_spin_dipole_long.h +++ b/src/SPIN/pair_spin_dipole_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(spin/dipole/long,PairSpinDipoleLong) - +// clang-format on #else #ifndef LMP_PAIR_SPIN_DIPOLE_LONG_H diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index 0d73a77dd5..5af3c4a1e7 100644 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(spin/dmi,PairSpinDmi) - +// clang-format on #else #ifndef LMP_PAIR_SPIN_DMI_H diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index d8e79b8775..ad378a0a07 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(spin/exchange,PairSpinExchange) - +// clang-format on #else #ifndef LMP_PAIR_SPIN_EXCHANGE_H diff --git a/src/SPIN/pair_spin_exchange_biquadratic.h b/src/SPIN/pair_spin_exchange_biquadratic.h index a4104edce3..1d87642f87 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.h +++ b/src/SPIN/pair_spin_exchange_biquadratic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(spin/exchange/biquadratic,PairSpinExchangeBiquadratic) - +// clang-format on #else #ifndef LMP_PAIR_SPIN_EXCHANGE_BIQUADRATIC_H diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index 1c3cf00b22..2577c2482c 100644 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(spin/magelec,PairSpinMagelec) - +// clang-format on #else #ifndef LMP_PAIR_SPIN_MAGELEC_H diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index 03712b3ca3..14ea843b52 100644 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(spin/neel,PairSpinNeel) - +// clang-format on #else #ifndef LMP_PAIR_SPIN_NEEL_H diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h index 923228f808..0ab350cd91 100644 --- a/src/SRD/fix_srd.h +++ b/src/SRD/fix_srd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(srd,FixSRD) - +// clang-format on #else #ifndef LMP_FIX_SRD_H diff --git a/src/SRD/fix_wall_srd.h b/src/SRD/fix_wall_srd.h index 11ab8cc0bc..e6c4151ed4 100644 --- a/src/SRD/fix_wall_srd.h +++ b/src/SRD/fix_wall_srd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/srd,FixWallSRD) - +// clang-format on #else #ifndef LMP_FIX_WALL_SRD_H diff --git a/src/USER-ADIOS/reader_adios.h b/src/USER-ADIOS/reader_adios.h index 999375f2f5..3b59600896 100644 --- a/src/USER-ADIOS/reader_adios.h +++ b/src/USER-ADIOS/reader_adios.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef READER_CLASS - +// clang-format off ReaderStyle(adios, ReaderADIOS) - +// clang-format on #else #ifndef LMP_READER_ADIOS_H diff --git a/src/USER-ATC/fix_atc.h b/src/USER-ATC/fix_atc.h index e810e6bf91..6291af9e79 100644 --- a/src/USER-ATC/fix_atc.h +++ b/src/USER-ATC/fix_atc.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(atc,FixATC) - +// clang-format on #else #ifndef FIX_ATC_H diff --git a/src/USER-AWPMD/atom_vec_wavepacket.h b/src/USER-AWPMD/atom_vec_wavepacket.h index 479bb267e4..4ef2785587 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.h +++ b/src/USER-AWPMD/atom_vec_wavepacket.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(wavepacket,AtomVecWavepacket) - +// clang-format on #else #ifndef LMP_ATOM_VEC_WAVEPACKET_H diff --git a/src/USER-AWPMD/fix_nve_awpmd.h b/src/USER-AWPMD/fix_nve_awpmd.h index b3edfeb4e6..7259a17248 100644 --- a/src/USER-AWPMD/fix_nve_awpmd.h +++ b/src/USER-AWPMD/fix_nve_awpmd.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/awpmd,FixNVEAwpmd) - +// clang-format on #else #ifndef LMP_FIX_NVE_awpmd_H diff --git a/src/USER-AWPMD/pair_awpmd_cut.h b/src/USER-AWPMD/pair_awpmd_cut.h index 46f43c09cf..6e6865f449 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.h +++ b/src/USER-AWPMD/pair_awpmd_cut.h @@ -16,9 +16,9 @@ #ifdef PAIR_CLASS - +// clang-format off PairStyle(awpmd/cut,PairAWPMDCut) - +// clang-format on #else #ifndef LMP_PAIR_AWPMD_CUT_H diff --git a/src/USER-BOCS/compute_pressure_bocs.h b/src/USER-BOCS/compute_pressure_bocs.h index eccc43bf48..deccae7da9 100644 --- a/src/USER-BOCS/compute_pressure_bocs.h +++ b/src/USER-BOCS/compute_pressure_bocs.h @@ -15,9 +15,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(PRESSURE/BOCS,ComputePressureBocs) - +// clang-format on #else diff --git a/src/USER-BOCS/fix_bocs.h b/src/USER-BOCS/fix_bocs.h index da5eaac6d6..6b23ec816a 100644 --- a/src/USER-BOCS/fix_bocs.h +++ b/src/USER-BOCS/fix_bocs.h @@ -16,9 +16,9 @@ #ifdef FIX_CLASS - +// clang-format off FixStyle(bocs,FixBocs) - +// clang-format on #else #ifndef LMP_FIX_BOCS_H diff --git a/src/USER-CGDNA/bond_oxdna2_fene.h b/src/USER-CGDNA/bond_oxdna2_fene.h index 474692de67..1f70080492 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.h +++ b/src/USER-CGDNA/bond_oxdna2_fene.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(oxdna2/fene,BondOxdna2Fene) - +// clang-format on #else #ifndef LMP_BOND_OXDNA2_FENE_H diff --git a/src/USER-CGDNA/bond_oxdna_fene.h b/src/USER-CGDNA/bond_oxdna_fene.h index 012aa35b0c..632c03c83f 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.h +++ b/src/USER-CGDNA/bond_oxdna_fene.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(oxdna/fene,BondOxdnaFene) - +// clang-format on #else #ifndef LMP_BOND_OXDNA_FENE_H diff --git a/src/USER-CGDNA/bond_oxrna2_fene.h b/src/USER-CGDNA/bond_oxrna2_fene.h index 898202700c..ecdcaf7a15 100644 --- a/src/USER-CGDNA/bond_oxrna2_fene.h +++ b/src/USER-CGDNA/bond_oxrna2_fene.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(oxrna2/fene,BondOxrna2Fene) - +// clang-format on #else #ifndef LMP_BOND_OXRNA2_FENE_H diff --git a/src/USER-CGDNA/fix_nve_dot.h b/src/USER-CGDNA/fix_nve_dot.h index e87d856dda..dfbc507e6a 100644 --- a/src/USER-CGDNA/fix_nve_dot.h +++ b/src/USER-CGDNA/fix_nve_dot.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/dot,FixNVEDot) - +// clang-format on #else #ifndef LMP_FIX_NVE_DOT_H diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.h b/src/USER-CGDNA/fix_nve_dotc_langevin.h index b2fe7d2eb0..7e4f81cb8c 100644 --- a/src/USER-CGDNA/fix_nve_dotc_langevin.h +++ b/src/USER-CGDNA/fix_nve_dotc_langevin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/dotc/langevin,FixNVEDotcLangevin) - +// clang-format on #else #ifndef LMP_FIX_NVE_DOTC_LANGEVIN_H diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.h b/src/USER-CGDNA/pair_oxdna2_coaxstk.h index b397a8a60d..3f78c4c1dd 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxdna2/coaxstk,PairOxdna2Coaxstk) - +// clang-format on #else #ifndef LMP_PAIR_OXDNA2_COAXSTK_H diff --git a/src/USER-CGDNA/pair_oxdna2_dh.h b/src/USER-CGDNA/pair_oxdna2_dh.h index 6b6dbd6e50..3b479e4070 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.h +++ b/src/USER-CGDNA/pair_oxdna2_dh.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxdna2/dh,PairOxdna2Dh) - +// clang-format on #else #ifndef LMP_PAIR_OXDNA2_DH_H diff --git a/src/USER-CGDNA/pair_oxdna2_excv.h b/src/USER-CGDNA/pair_oxdna2_excv.h index 1faaca89ff..d64a4bf1f9 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.h +++ b/src/USER-CGDNA/pair_oxdna2_excv.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxdna2/excv,PairOxdna2Excv) - +// clang-format on #else #ifndef LMP_PAIR_OXDNA2_EXCV_H diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.h b/src/USER-CGDNA/pair_oxdna_coaxstk.h index c4095a2c21..017d280cca 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.h @@ -12,10 +12,10 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxdna/coaxstk,PairOxdnaCoaxstk) PairStyle(oxrna2/coaxstk,PairOxdnaCoaxstk) - +// clang-format on #else #ifndef LMP_PAIR_OXDNA_COAXSTK_H diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h index c9e51df46e..c3ca32cb68 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.h +++ b/src/USER-CGDNA/pair_oxdna_excv.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxdna/excv,PairOxdnaExcv) - +// clang-format on #else #ifndef LMP_PAIR_OXDNA_EXCV_H diff --git a/src/USER-CGDNA/pair_oxdna_hbond.h b/src/USER-CGDNA/pair_oxdna_hbond.h index 0a0d99c998..78f7953acf 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.h +++ b/src/USER-CGDNA/pair_oxdna_hbond.h @@ -12,10 +12,10 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxdna/hbond,PairOxdnaHbond) PairStyle(oxdna2/hbond,PairOxdnaHbond) - +// clang-format on #else #ifndef LMP_PAIR_OXDNA_HBOND_H diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h index f4ffe62dfa..51815f162c 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.h +++ b/src/USER-CGDNA/pair_oxdna_stk.h @@ -12,10 +12,10 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxdna/stk,PairOxdnaStk) PairStyle(oxdna2/stk,PairOxdnaStk) - +// clang-format on #else #ifndef LMP_PAIR_OXDNA_STK_H diff --git a/src/USER-CGDNA/pair_oxdna_xstk.h b/src/USER-CGDNA/pair_oxdna_xstk.h index 5811ca3a76..7cccd3cf91 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.h +++ b/src/USER-CGDNA/pair_oxdna_xstk.h @@ -12,10 +12,10 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxdna/xstk,PairOxdnaXstk) PairStyle(oxdna2/xstk,PairOxdnaXstk) - +// clang-format on #else #ifndef LMP_PAIR_OXDNA_XSTK_H diff --git a/src/USER-CGDNA/pair_oxrna2_dh.h b/src/USER-CGDNA/pair_oxrna2_dh.h index a9f0640085..b077a98c1c 100644 --- a/src/USER-CGDNA/pair_oxrna2_dh.h +++ b/src/USER-CGDNA/pair_oxrna2_dh.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxrna2/dh,PairOxrna2Dh) - +// clang-format on #else #ifndef LMP_PAIR_OXRNA2_DH_H diff --git a/src/USER-CGDNA/pair_oxrna2_excv.h b/src/USER-CGDNA/pair_oxrna2_excv.h index e496db881e..e5a559623f 100644 --- a/src/USER-CGDNA/pair_oxrna2_excv.h +++ b/src/USER-CGDNA/pair_oxrna2_excv.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxrna2/excv,PairOxrna2Excv) - +// clang-format on #else #ifndef LMP_PAIR_OXRNA2_EXCV_H diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.h b/src/USER-CGDNA/pair_oxrna2_hbond.h index 1122949110..2457b552db 100644 --- a/src/USER-CGDNA/pair_oxrna2_hbond.h +++ b/src/USER-CGDNA/pair_oxrna2_hbond.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxrna2/hbond,PairOxrna2Hbond) - +// clang-format on #else #ifndef LMP_PAIR_OXRNA2_HBOND_H diff --git a/src/USER-CGDNA/pair_oxrna2_stk.h b/src/USER-CGDNA/pair_oxrna2_stk.h index 96ea2752ed..9e8aaa3a13 100644 --- a/src/USER-CGDNA/pair_oxrna2_stk.h +++ b/src/USER-CGDNA/pair_oxrna2_stk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxrna2/stk,PairOxrna2Stk) - +// clang-format on #else #ifndef LMP_PAIR_OXRNA2_STK_H diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.h b/src/USER-CGDNA/pair_oxrna2_xstk.h index 7b07f3fad4..ee5b63d1ec 100644 --- a/src/USER-CGDNA/pair_oxrna2_xstk.h +++ b/src/USER-CGDNA/pair_oxrna2_xstk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(oxrna2/xstk,PairOxrna2Xstk) - +// clang-format on #else #ifndef LMP_PAIR_OXRNA2_XSTK_H diff --git a/src/USER-CGSDK/angle_sdk.h b/src/USER-CGSDK/angle_sdk.h index 8ff252f359..5eb49bba5e 100644 --- a/src/USER-CGSDK/angle_sdk.h +++ b/src/USER-CGSDK/angle_sdk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(sdk,AngleSDK) - +// clang-format on #else #ifndef LMP_ANGLE_SDK_H diff --git a/src/USER-CGSDK/pair_lj_sdk.h b/src/USER-CGSDK/pair_lj_sdk.h index 2d825d9a05..228d3a083e 100644 --- a/src/USER-CGSDK/pair_lj_sdk.h +++ b/src/USER-CGSDK/pair_lj_sdk.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sdk,PairLJSDK) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SDK_H diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.h b/src/USER-CGSDK/pair_lj_sdk_coul_long.h index d505b4e161..fe562cf541 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_long.h +++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sdk/coul/long,PairLJSDKCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SDK_COUL_LONG_H diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.h b/src/USER-CGSDK/pair_lj_sdk_coul_msm.h index dc15b07820..0f00c5d1ab 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.h +++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sdk/coul/msm,PairLJSDKCoulMSM) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SDK_COUL_MSM_H diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h index 21f7ca7d98..5685301d4d 100644 --- a/src/USER-COLVARS/fix_colvars.h +++ b/src/USER-COLVARS/fix_colvars.h @@ -25,9 +25,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(colvars,FixColvars) - +// clang-format on #else #ifndef LMP_FIX_COLVARS_H diff --git a/src/USER-COLVARS/group_ndx.h b/src/USER-COLVARS/group_ndx.h index ec578a5b61..f438f2c41e 100644 --- a/src/USER-COLVARS/group_ndx.h +++ b/src/USER-COLVARS/group_ndx.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(group2ndx,Group2Ndx) - +// clang-format on #else #ifndef LMP_GROUP_NDX_H diff --git a/src/USER-COLVARS/ndx_group.h b/src/USER-COLVARS/ndx_group.h index 753d09ce82..541481d129 100644 --- a/src/USER-COLVARS/ndx_group.h +++ b/src/USER-COLVARS/ndx_group.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(ndx2group,Ndx2Group) - +// clang-format on #else #ifndef LMP_NDX_GROUP_H diff --git a/src/USER-DIFFRACTION/compute_saed.h b/src/USER-DIFFRACTION/compute_saed.h index dc4268eee7..1e2825fe83 100644 --- a/src/USER-DIFFRACTION/compute_saed.h +++ b/src/USER-DIFFRACTION/compute_saed.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(saed,ComputeSAED) - +// clang-format on #else #ifndef LMP_COMPUTE_SAED_H diff --git a/src/USER-DIFFRACTION/compute_xrd.h b/src/USER-DIFFRACTION/compute_xrd.h index b0beca201c..602d0957e2 100644 --- a/src/USER-DIFFRACTION/compute_xrd.h +++ b/src/USER-DIFFRACTION/compute_xrd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(xrd,ComputeXRD) - +// clang-format on #else #ifndef LMP_COMPUTE_XRD_H diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.h b/src/USER-DIFFRACTION/fix_saed_vtk.h index 83c7161275..1d03ae962a 100644 --- a/src/USER-DIFFRACTION/fix_saed_vtk.h +++ b/src/USER-DIFFRACTION/fix_saed_vtk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(saed/vtk,FixSAEDVTK) - +// clang-format on #else #ifndef LMP_FIX_SAED_VTK_H diff --git a/src/USER-DPD/atom_vec_dpd.h b/src/USER-DPD/atom_vec_dpd.h index ea3fb6abf0..ca4bf0bcaa 100644 --- a/src/USER-DPD/atom_vec_dpd.h +++ b/src/USER-DPD/atom_vec_dpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(dpd,AtomVecDPD) - +// clang-format on #else #ifndef LMP_ATOM_VEC_DPD_H diff --git a/src/USER-DPD/compute_dpd.h b/src/USER-DPD/compute_dpd.h index a77e19bee8..1d826be47b 100644 --- a/src/USER-DPD/compute_dpd.h +++ b/src/USER-DPD/compute_dpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(dpd,ComputeDpd) - +// clang-format on #else #ifndef LMP_COMPUTE_DPD_H diff --git a/src/USER-DPD/compute_dpd_atom.h b/src/USER-DPD/compute_dpd_atom.h index cbc913d628..c2da06b2ab 100644 --- a/src/USER-DPD/compute_dpd_atom.h +++ b/src/USER-DPD/compute_dpd_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(dpd/atom,ComputeDpdAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_DPD_ATOM_H diff --git a/src/USER-DPD/fix_dpd_energy.h b/src/USER-DPD/fix_dpd_energy.h index c7160596bf..9bf9f822d9 100644 --- a/src/USER-DPD/fix_dpd_energy.h +++ b/src/USER-DPD/fix_dpd_energy.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(dpd/energy,FixDPDenergy) - +// clang-format on #else #ifndef LMP_FIX_DPDE_H diff --git a/src/USER-DPD/fix_eos_cv.h b/src/USER-DPD/fix_eos_cv.h index 1ca7fbad56..da9fa88f62 100644 --- a/src/USER-DPD/fix_eos_cv.h +++ b/src/USER-DPD/fix_eos_cv.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(eos/cv,FixEOScv) - +// clang-format on #else #ifndef LMP_FIX_EOS_CV_H diff --git a/src/USER-DPD/fix_eos_table.h b/src/USER-DPD/fix_eos_table.h index 4913250f90..4839a8cb79 100644 --- a/src/USER-DPD/fix_eos_table.h +++ b/src/USER-DPD/fix_eos_table.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(eos/table,FixEOStable) - +// clang-format on #else #ifndef LMP_FIX_EOS_TABLE_H diff --git a/src/USER-DPD/fix_eos_table_rx.h b/src/USER-DPD/fix_eos_table_rx.h index 07adb1ec41..34af1fe615 100644 --- a/src/USER-DPD/fix_eos_table_rx.h +++ b/src/USER-DPD/fix_eos_table_rx.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(eos/table/rx,FixEOStableRX) - +// clang-format on #else #ifndef LMP_FIX_EOS_TABLE_RX_H diff --git a/src/USER-DPD/fix_rx.h b/src/USER-DPD/fix_rx.h index 6113469274..b8fe6c4b6a 100644 --- a/src/USER-DPD/fix_rx.h +++ b/src/USER-DPD/fix_rx.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rx,FixRX) - +// clang-format on #else #ifndef LMP_FIX_RX_H diff --git a/src/USER-DPD/fix_shardlow.h b/src/USER-DPD/fix_shardlow.h index 8762b67a23..49ae626edf 100644 --- a/src/USER-DPD/fix_shardlow.h +++ b/src/USER-DPD/fix_shardlow.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(shardlow,FixShardlow) - +// clang-format on #else #ifndef LMP_FIX_SHARDLOW_H diff --git a/src/USER-DPD/pair_dpd_fdt.h b/src/USER-DPD/pair_dpd_fdt.h index 768b264a40..29f8b82b34 100644 --- a/src/USER-DPD/pair_dpd_fdt.h +++ b/src/USER-DPD/pair_dpd_fdt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dpd/fdt,PairDPDfdt) - +// clang-format on #else #ifndef LMP_PAIR_DPD_FDT_H diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index 5692b5a836..f0a3a0910c 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dpd/fdt/energy,PairDPDfdtEnergy) - +// clang-format on #else #ifndef LMP_PAIR_DPD_FDT_ENERGY_H diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index d306ac62c8..ec967be8c1 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(exp6/rx,PairExp6rx) - +// clang-format on #else #ifndef LMP_PAIR_EXP6_RX_H diff --git a/src/USER-DPD/pair_multi_lucy.h b/src/USER-DPD/pair_multi_lucy.h index e1440a12f2..170c9b608c 100644 --- a/src/USER-DPD/pair_multi_lucy.h +++ b/src/USER-DPD/pair_multi_lucy.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(multi/lucy,PairMultiLucy) - +// clang-format on #else #ifndef LMP_PAIR_MULTI_LUCY_H diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index 005144173e..eb5d4cfcb4 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(multi/lucy/rx,PairMultiLucyRX) - +// clang-format on #else #ifndef LMP_PAIR_MULTI_LUCY_RX_H diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index ac97b8af1e..a9684500d5 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(table/rx,PairTableRX) - +// clang-format on #else #ifndef LMP_PAIR_TABLE_RX_H diff --git a/src/USER-DRUDE/compute_temp_drude.h b/src/USER-DRUDE/compute_temp_drude.h index b1ef758e23..79288e58ba 100644 --- a/src/USER-DRUDE/compute_temp_drude.h +++ b/src/USER-DRUDE/compute_temp_drude.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/drude,ComputeTempDrude) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_DRUDE_H diff --git a/src/USER-DRUDE/fix_drude.h b/src/USER-DRUDE/fix_drude.h index 332ca837a9..38531b85b3 100644 --- a/src/USER-DRUDE/fix_drude.h +++ b/src/USER-DRUDE/fix_drude.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(drude,FixDrude) - +// clang-format on #else #ifndef LMP_FIX_DRUDE_H diff --git a/src/USER-DRUDE/fix_drude_transform.h b/src/USER-DRUDE/fix_drude_transform.h index 1b8e5fa46a..3b2d767df1 100644 --- a/src/USER-DRUDE/fix_drude_transform.h +++ b/src/USER-DRUDE/fix_drude_transform.h @@ -12,10 +12,10 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(drude/transform/direct,FixDrudeTransform) FixStyle(drude/transform/inverse,FixDrudeTransform) - +// clang-format on #else #ifndef LMP_FIX_DRUDE_TRANSFORM_H diff --git a/src/USER-DRUDE/fix_langevin_drude.h b/src/USER-DRUDE/fix_langevin_drude.h index 08e0ecd1a6..35f1f3689a 100644 --- a/src/USER-DRUDE/fix_langevin_drude.h +++ b/src/USER-DRUDE/fix_langevin_drude.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(langevin/drude,FixLangevinDrude) - +// clang-format on #else #ifndef LMP_FIX_LANGEVIN_DRUDE_H diff --git a/src/USER-DRUDE/fix_tgnpt_drude.h b/src/USER-DRUDE/fix_tgnpt_drude.h index f1cbb68f5a..9f3821bf18 100644 --- a/src/USER-DRUDE/fix_tgnpt_drude.h +++ b/src/USER-DRUDE/fix_tgnpt_drude.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(tgnpt/drude,FixTGNPTDrude) - +// clang-format on #else #ifndef LMP_FIX_TGNPT_DRUDE_H diff --git a/src/USER-DRUDE/fix_tgnvt_drude.h b/src/USER-DRUDE/fix_tgnvt_drude.h index eb73e8c918..7e0837804f 100644 --- a/src/USER-DRUDE/fix_tgnvt_drude.h +++ b/src/USER-DRUDE/fix_tgnvt_drude.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(tgnvt/drude,FixTGNVTDrude) - +// clang-format on #else #ifndef LMP_FIX_TGNVT_DRUDE_H diff --git a/src/USER-DRUDE/pair_coul_tt.h b/src/USER-DRUDE/pair_coul_tt.h index 23ef827968..01469668d6 100644 --- a/src/USER-DRUDE/pair_coul_tt.h +++ b/src/USER-DRUDE/pair_coul_tt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/tt,PairCoulTT) - +// clang-format on #else #ifndef LMP_PAIR_COULTT_H diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.h b/src/USER-DRUDE/pair_lj_cut_thole_long.h index cd01db6f72..f747abd507 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.h +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/thole/long,PairLJCutTholeLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_THOLE_LONG_H diff --git a/src/USER-DRUDE/pair_thole.h b/src/USER-DRUDE/pair_thole.h index ff93797f5e..bebbe9b744 100644 --- a/src/USER-DRUDE/pair_thole.h +++ b/src/USER-DRUDE/pair_thole.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(thole,PairThole) - +// clang-format on #else #ifndef LMP_PAIR_THOLE_H diff --git a/src/USER-EFF/atom_vec_electron.h b/src/USER-EFF/atom_vec_electron.h index 3cdd218f55..69f9c0c046 100644 --- a/src/USER-EFF/atom_vec_electron.h +++ b/src/USER-EFF/atom_vec_electron.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(electron,AtomVecElectron) - +// clang-format on #else #ifndef LMP_ATOM_VEC_ELECTRON_H diff --git a/src/USER-EFF/compute_ke_atom_eff.h b/src/USER-EFF/compute_ke_atom_eff.h index c1ea0ac8ce..846abfcfb5 100644 --- a/src/USER-EFF/compute_ke_atom_eff.h +++ b/src/USER-EFF/compute_ke_atom_eff.h @@ -13,9 +13,9 @@ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(ke/atom/eff,ComputeKEAtomEff) - +// clang-format on #else #ifndef LMP_COMPUTE_KE_ATOM_EFF_H diff --git a/src/USER-EFF/compute_ke_eff.h b/src/USER-EFF/compute_ke_eff.h index 854c60f110..0a99f3c375 100644 --- a/src/USER-EFF/compute_ke_eff.h +++ b/src/USER-EFF/compute_ke_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(ke/eff,ComputeKEEff) - +// clang-format on #else #ifndef LMP_COMPUTE_KE_EFF_H diff --git a/src/USER-EFF/compute_temp_deform_eff.h b/src/USER-EFF/compute_temp_deform_eff.h index 880c436916..e32b3f2af2 100644 --- a/src/USER-EFF/compute_temp_deform_eff.h +++ b/src/USER-EFF/compute_temp_deform_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/deform/eff,ComputeTempDeformEff) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_DEFORM_EFF_H diff --git a/src/USER-EFF/compute_temp_eff.h b/src/USER-EFF/compute_temp_eff.h index d66b65e3a2..13531ecfa5 100644 --- a/src/USER-EFF/compute_temp_eff.h +++ b/src/USER-EFF/compute_temp_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/eff,ComputeTempEff) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_EFF_H diff --git a/src/USER-EFF/compute_temp_region_eff.h b/src/USER-EFF/compute_temp_region_eff.h index 064e0ae6de..2962c74412 100644 --- a/src/USER-EFF/compute_temp_region_eff.h +++ b/src/USER-EFF/compute_temp_region_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/region/eff,ComputeTempRegionEff) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_REGION_EFF_H diff --git a/src/USER-EFF/fix_langevin_eff.h b/src/USER-EFF/fix_langevin_eff.h index 3ba75b4fe0..b94e8b43a7 100644 --- a/src/USER-EFF/fix_langevin_eff.h +++ b/src/USER-EFF/fix_langevin_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(langevin/eff,FixLangevinEff) - +// clang-format on #else #ifndef LMP_FIX_LANGEVIN_EFF_H diff --git a/src/USER-EFF/fix_nph_eff.h b/src/USER-EFF/fix_nph_eff.h index 04c28b0f66..6b04d94dbf 100644 --- a/src/USER-EFF/fix_nph_eff.h +++ b/src/USER-EFF/fix_nph_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nph/eff,FixNPHEff) - +// clang-format on #else #ifndef LMP_FIX_NPH_EFF_H diff --git a/src/USER-EFF/fix_npt_eff.h b/src/USER-EFF/fix_npt_eff.h index e726a84668..230c843b37 100644 --- a/src/USER-EFF/fix_npt_eff.h +++ b/src/USER-EFF/fix_npt_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/eff,FixNPTEff) - +// clang-format on #else #ifndef LMP_FIX_NPT_EFF_H diff --git a/src/USER-EFF/fix_nve_eff.h b/src/USER-EFF/fix_nve_eff.h index b8a31fb5e4..fcf7cf6611 100644 --- a/src/USER-EFF/fix_nve_eff.h +++ b/src/USER-EFF/fix_nve_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/eff,FixNVEEff) - +// clang-format on #else #ifndef LMP_FIX_NVE_EFF_H diff --git a/src/USER-EFF/fix_nvt_eff.h b/src/USER-EFF/fix_nvt_eff.h index a333de126e..78cfff2fbc 100644 --- a/src/USER-EFF/fix_nvt_eff.h +++ b/src/USER-EFF/fix_nvt_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/eff,FixNVTEff) - +// clang-format on #else #ifndef LMP_FIX_NVT_EFF_H diff --git a/src/USER-EFF/fix_nvt_sllod_eff.h b/src/USER-EFF/fix_nvt_sllod_eff.h index e1b6384c2d..68115dcb1c 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.h +++ b/src/USER-EFF/fix_nvt_sllod_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/sllod/eff,FixNVTSllodEff) - +// clang-format on #else #ifndef LMP_FIX_NVT_SLODD_EFF_H diff --git a/src/USER-EFF/fix_temp_rescale_eff.h b/src/USER-EFF/fix_temp_rescale_eff.h index c57230359b..fc22fd3689 100644 --- a/src/USER-EFF/fix_temp_rescale_eff.h +++ b/src/USER-EFF/fix_temp_rescale_eff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(temp/rescale/eff,FixTempRescaleEff) - +// clang-format on #else #ifndef LMP_FIX_TEMP_RESCALE_EFF_H diff --git a/src/USER-EFF/pair_eff_cut.h b/src/USER-EFF/pair_eff_cut.h index 0b3e4b3c13..6e1ce735d5 100644 --- a/src/USER-EFF/pair_eff_cut.h +++ b/src/USER-EFF/pair_eff_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eff/cut,PairEffCut) - +// clang-format on #else #ifndef LMP_PAIR_EFF_CUT_H diff --git a/src/USER-FEP/compute_fep.h b/src/USER-FEP/compute_fep.h index 947634f5a7..83fd4d3cda 100644 --- a/src/USER-FEP/compute_fep.h +++ b/src/USER-FEP/compute_fep.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(fep,ComputeFEP) - +// clang-format on #else #ifndef COMPUTE_FEP_H diff --git a/src/USER-FEP/fix_adapt_fep.h b/src/USER-FEP/fix_adapt_fep.h index 4846c6b7b9..1f9938f738 100644 --- a/src/USER-FEP/fix_adapt_fep.h +++ b/src/USER-FEP/fix_adapt_fep.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(adapt/fep,FixAdaptFEP) - +// clang-format on #else #ifndef LMP_FIX_ADAPT_FEP_H diff --git a/src/USER-FEP/pair_coul_cut_soft.h b/src/USER-FEP/pair_coul_cut_soft.h index 8aa6e2232e..66d4e3a600 100644 --- a/src/USER-FEP/pair_coul_cut_soft.h +++ b/src/USER-FEP/pair_coul_cut_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/cut/soft,PairCoulCutSoft) - +// clang-format on #else #ifndef LMP_PAIR_COUL_CUT_SOFT_H diff --git a/src/USER-FEP/pair_coul_long_soft.h b/src/USER-FEP/pair_coul_long_soft.h index 7acbaaaffc..41c30bfb31 100644 --- a/src/USER-FEP/pair_coul_long_soft.h +++ b/src/USER-FEP/pair_coul_long_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/long/soft,PairCoulLongSoft) - +// clang-format on #else #ifndef LMP_PAIR_COUL_LONG_SOFT_H diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h index 1061010bb9..ca8a95b728 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/long/soft,PairLJCharmmCoulLongSoft) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_SOFT_H diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h index f35dd00a26..4f8dc52b32 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/coul/cut/soft,PairLJClass2CoulCutSoft) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_CUT_SOFT_H diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.h b/src/USER-FEP/pair_lj_class2_coul_long_soft.h index 2a38c1db7b..46ee6a3325 100644 --- a/src/USER-FEP/pair_lj_class2_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/coul/long/soft,PairLJClass2CoulLongSoft) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_SOFT_H diff --git a/src/USER-FEP/pair_lj_class2_soft.h b/src/USER-FEP/pair_lj_class2_soft.h index f107ae1fbc..b310dacd9f 100644 --- a/src/USER-FEP/pair_lj_class2_soft.h +++ b/src/USER-FEP/pair_lj_class2_soft.h @@ -10,9 +10,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/soft,PairLJClass2Soft) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_SOFT_H diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.h b/src/USER-FEP/pair_lj_cut_coul_cut_soft.h index 1a3f213c04..ca7fda0c26 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.h +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/cut/soft,PairLJCutCoulCutSoft) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_CUT_SOFT_H diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.h b/src/USER-FEP/pair_lj_cut_coul_long_soft.h index 0abd33b3e5..0f5e202264 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/long/soft,PairLJCutCoulLongSoft) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_LONG_SOFT_H diff --git a/src/USER-FEP/pair_lj_cut_soft.h b/src/USER-FEP/pair_lj_cut_soft.h index 8795b4fb16..d734f6c0a2 100644 --- a/src/USER-FEP/pair_lj_cut_soft.h +++ b/src/USER-FEP/pair_lj_cut_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/soft,PairLJCutSoft) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_SOFT_H diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h index c95d7e162d..63b776f5e4 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/tip4p/long/soft,PairLJCutTIP4PLongSoft) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_TIP4P_LONG_SOFT_H diff --git a/src/USER-FEP/pair_morse_soft.h b/src/USER-FEP/pair_morse_soft.h index 14cc51a90f..404b167569 100644 --- a/src/USER-FEP/pair_morse_soft.h +++ b/src/USER-FEP/pair_morse_soft.h @@ -15,9 +15,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(morse/soft,PairMorseSoft) - +// clang-format on #else #ifndef LMP_PAIR_MORSE_SOFT_H diff --git a/src/USER-FEP/pair_tip4p_long_soft.h b/src/USER-FEP/pair_tip4p_long_soft.h index 406a47a2ea..ad34a09078 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.h +++ b/src/USER-FEP/pair_tip4p_long_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tip4p/long/soft,PairTIP4PLongSoft) - +// clang-format on #else #ifndef LMP_PAIR_TIP4P_LONG_SOFT_H diff --git a/src/USER-H5MD/dump_h5md.h b/src/USER-H5MD/dump_h5md.h index 967bfed7fa..04fef90395 100644 --- a/src/USER-H5MD/dump_h5md.h +++ b/src/USER-H5MD/dump_h5md.h @@ -13,9 +13,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(h5md,DumpH5MD) - +// clang-format on #else #ifndef LMP_DUMP_H5MD_H diff --git a/src/USER-INTEL/angle_charmm_intel.h b/src/USER-INTEL/angle_charmm_intel.h index 7ee04ba8d9..6fbafcbfb1 100644 --- a/src/USER-INTEL/angle_charmm_intel.h +++ b/src/USER-INTEL/angle_charmm_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(charmm/intel,AngleCharmmIntel) - +// clang-format on #else #ifndef LMP_ANGLE_CHARMM_INTEL_H diff --git a/src/USER-INTEL/angle_harmonic_intel.h b/src/USER-INTEL/angle_harmonic_intel.h index 5efd663cea..bcd6e29a63 100644 --- a/src/USER-INTEL/angle_harmonic_intel.h +++ b/src/USER-INTEL/angle_harmonic_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(harmonic/intel,AngleHarmonicIntel) - +// clang-format on #else #ifndef LMP_ANGLE_HARMONIC_INTEL_H diff --git a/src/USER-INTEL/bond_fene_intel.h b/src/USER-INTEL/bond_fene_intel.h index 13bcc35e97..611a9abd26 100644 --- a/src/USER-INTEL/bond_fene_intel.h +++ b/src/USER-INTEL/bond_fene_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(fene/intel,BondFENEIntel) - +// clang-format on #else #ifndef LMP_BOND_FENE_INTEL_H diff --git a/src/USER-INTEL/bond_harmonic_intel.h b/src/USER-INTEL/bond_harmonic_intel.h index 234d75bda4..b0f469cb28 100644 --- a/src/USER-INTEL/bond_harmonic_intel.h +++ b/src/USER-INTEL/bond_harmonic_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(harmonic/intel,BondHarmonicIntel) - +// clang-format on #else #ifndef LMP_BOND_HARMONIC_INTEL_H diff --git a/src/USER-INTEL/dihedral_charmm_intel.h b/src/USER-INTEL/dihedral_charmm_intel.h index 1cca32468b..79f2773f88 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.h +++ b/src/USER-INTEL/dihedral_charmm_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(charmm/intel,DihedralCharmmIntel) - +// clang-format on #else #ifndef LMP_DIHEDRAL_CHARMM_INTEL_H diff --git a/src/USER-INTEL/dihedral_fourier_intel.h b/src/USER-INTEL/dihedral_fourier_intel.h index ce446eec0d..3d67ba85d6 100644 --- a/src/USER-INTEL/dihedral_fourier_intel.h +++ b/src/USER-INTEL/dihedral_fourier_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(fourier/intel,DihedralFourierIntel) - +// clang-format on #else #ifndef LMP_DIHEDRAL_FOURIER_INTEL_H diff --git a/src/USER-INTEL/dihedral_harmonic_intel.h b/src/USER-INTEL/dihedral_harmonic_intel.h index 75570f2444..f31ac18620 100644 --- a/src/USER-INTEL/dihedral_harmonic_intel.h +++ b/src/USER-INTEL/dihedral_harmonic_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(harmonic/intel,DihedralHarmonicIntel) - +// clang-format on #else #ifndef LMP_DIHEDRAL_HARMONIC_INTEL_H diff --git a/src/USER-INTEL/dihedral_opls_intel.h b/src/USER-INTEL/dihedral_opls_intel.h index b34777748d..73c7287649 100644 --- a/src/USER-INTEL/dihedral_opls_intel.h +++ b/src/USER-INTEL/dihedral_opls_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(opls/intel,DihedralOPLSIntel) - +// clang-format on #else #ifndef LMP_DIHEDRAL_OPLS_INTEL_H diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h index 46ebd95b6a..fb27528fca 100644 --- a/src/USER-INTEL/fix_intel.h +++ b/src/USER-INTEL/fix_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(INTEL,FixIntel) - +// clang-format on #else #ifndef LMP_FIX_INTEL_H diff --git a/src/USER-INTEL/fix_npt_intel.h b/src/USER-INTEL/fix_npt_intel.h index f383035050..c446b951b9 100644 --- a/src/USER-INTEL/fix_npt_intel.h +++ b/src/USER-INTEL/fix_npt_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/intel,FixNPTIntel) - +// clang-format on #else #ifndef LMP_FIX_NPT_INTEL_H diff --git a/src/USER-INTEL/fix_nve_asphere_intel.h b/src/USER-INTEL/fix_nve_asphere_intel.h index 91e4240369..6c951a0cc7 100644 --- a/src/USER-INTEL/fix_nve_asphere_intel.h +++ b/src/USER-INTEL/fix_nve_asphere_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/asphere/intel,FixNVEAsphereIntel) - +// clang-format on #else #ifndef LMP_FIX_NVE_ASPHERE_INTEL_H diff --git a/src/USER-INTEL/fix_nve_intel.h b/src/USER-INTEL/fix_nve_intel.h index 1725f4266c..4fa26be991 100644 --- a/src/USER-INTEL/fix_nve_intel.h +++ b/src/USER-INTEL/fix_nve_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/intel,FixNVEIntel) - +// clang-format on #else #ifndef LMP_FIX_NVE_INTEL_H diff --git a/src/USER-INTEL/fix_nvt_intel.h b/src/USER-INTEL/fix_nvt_intel.h index 839e561b0f..319dc91c62 100644 --- a/src/USER-INTEL/fix_nvt_intel.h +++ b/src/USER-INTEL/fix_nvt_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/intel,FixNVTIntel) - +// clang-format on #else #ifndef LMP_FIX_NVT_INTEL_H diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.h b/src/USER-INTEL/fix_nvt_sllod_intel.h index f6cd9638f2..f9041d72d0 100644 --- a/src/USER-INTEL/fix_nvt_sllod_intel.h +++ b/src/USER-INTEL/fix_nvt_sllod_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/sllod/intel,FixNVTSllodIntel) - +// clang-format on #else #ifndef LMP_FIX_NVTSLLOD_INTEL_H diff --git a/src/USER-INTEL/improper_cvff_intel.h b/src/USER-INTEL/improper_cvff_intel.h index cc752e1501..b8f0f58750 100644 --- a/src/USER-INTEL/improper_cvff_intel.h +++ b/src/USER-INTEL/improper_cvff_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(cvff/intel,ImproperCvffIntel) - +// clang-format on #else #ifndef LMP_IMPROPER_CVFF_INTEL_H diff --git a/src/USER-INTEL/improper_harmonic_intel.h b/src/USER-INTEL/improper_harmonic_intel.h index ccd1543c17..730960b6df 100644 --- a/src/USER-INTEL/improper_harmonic_intel.h +++ b/src/USER-INTEL/improper_harmonic_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(harmonic/intel,ImproperHarmonicIntel) - +// clang-format on #else #ifndef LMP_IMPROPER_HARMONIC_INTEL_H diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h index de90177939..d7b4fc58ef 100644 --- a/src/USER-INTEL/pair_airebo_intel.h +++ b/src/USER-INTEL/pair_airebo_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(airebo/intel,PairAIREBOIntel) - +// clang-format on #else #ifndef LMP_PAIR_AIREBO_INTEL_H diff --git a/src/USER-INTEL/pair_airebo_morse_intel.h b/src/USER-INTEL/pair_airebo_morse_intel.h index 4a97fce38b..c2e06edd20 100644 --- a/src/USER-INTEL/pair_airebo_morse_intel.h +++ b/src/USER-INTEL/pair_airebo_morse_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(airebo/morse/intel,PairAIREBOMorseIntel) - +// clang-format on #else #ifndef LMP_PAIR_AIREBO_MORSE_INTEL_H diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.h b/src/USER-INTEL/pair_buck_coul_cut_intel.h index 020f8afff7..3ca0139018 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.h +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.h @@ -17,9 +17,9 @@ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/cut/intel,PairBuckCoulCutIntel) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_CUT_INTEL_H diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.h b/src/USER-INTEL/pair_buck_coul_long_intel.h index f05ebadeef..8d4f6eec6a 100644 --- a/src/USER-INTEL/pair_buck_coul_long_intel.h +++ b/src/USER-INTEL/pair_buck_coul_long_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/long/intel,PairBuckCoulLongIntel) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_LONG_INTEL_H diff --git a/src/USER-INTEL/pair_buck_intel.h b/src/USER-INTEL/pair_buck_intel.h index 89702dd754..723e20fdc1 100644 --- a/src/USER-INTEL/pair_buck_intel.h +++ b/src/USER-INTEL/pair_buck_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/intel,PairBuckIntel) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_INTEL_H diff --git a/src/USER-INTEL/pair_dpd_intel.h b/src/USER-INTEL/pair_dpd_intel.h index 94ef795ba5..7d8f8a7f9e 100644 --- a/src/USER-INTEL/pair_dpd_intel.h +++ b/src/USER-INTEL/pair_dpd_intel.h @@ -17,9 +17,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dpd/intel,PairDPDIntel) - +// clang-format on #else #ifndef LMP_PAIR_DPD_INTEL_H diff --git a/src/USER-INTEL/pair_eam_alloy_intel.h b/src/USER-INTEL/pair_eam_alloy_intel.h index 82ba0c9f89..72c72cda61 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.h +++ b/src/USER-INTEL/pair_eam_alloy_intel.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/alloy/intel,PairEAMAlloyIntel) - +// clang-format on #else #ifndef LMP_PAIR_EAM_ALLOY_INTEL_H diff --git a/src/USER-INTEL/pair_eam_fs_intel.h b/src/USER-INTEL/pair_eam_fs_intel.h index 3614c5640e..0e3a6f1182 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.h +++ b/src/USER-INTEL/pair_eam_fs_intel.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/fs/intel,PairEAMFSIntel) - +// clang-format on #else #ifndef LMP_PAIR_EAM_FS_INTEL_H diff --git a/src/USER-INTEL/pair_eam_intel.h b/src/USER-INTEL/pair_eam_intel.h index a24b5e15dc..87420f6b17 100644 --- a/src/USER-INTEL/pair_eam_intel.h +++ b/src/USER-INTEL/pair_eam_intel.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/intel,PairEAMIntel) - +// clang-format on #else #ifndef LMP_PAIR_EAM_INTEL_H diff --git a/src/USER-INTEL/pair_gayberne_intel.h b/src/USER-INTEL/pair_gayberne_intel.h index 0374da4cb3..62109d2f34 100644 --- a/src/USER-INTEL/pair_gayberne_intel.h +++ b/src/USER-INTEL/pair_gayberne_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gayberne/intel,PairGayBerneIntel) - +// clang-format on #else #ifndef LMP_PAIR_GAYBERNE_INTEL_H diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h index 5bb6912363..11315f87d8 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/charmm/intel,PairLJCharmmCoulCharmmIntel) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_INTEL_H diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h index fe743a9841..a267985673 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/long/intel,PairLJCharmmCoulLongIntel) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_INTEL_H diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h index 5c3a4f38e2..23a2fd5e5e 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/long/intel,PairLJCutCoulLongIntel) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_LONG_INTEL_H diff --git a/src/USER-INTEL/pair_lj_cut_intel.h b/src/USER-INTEL/pair_lj_cut_intel.h index 710e4e39a0..4001dfccb1 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.h +++ b/src/USER-INTEL/pair_lj_cut_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/intel,PairLJCutIntel) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_INTEL_H diff --git a/src/USER-INTEL/pair_lj_long_coul_long_intel.h b/src/USER-INTEL/pair_lj_long_coul_long_intel.h index 19adeda55e..5a32e35f22 100644 --- a/src/USER-INTEL/pair_lj_long_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_long_coul_long_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/long/coul/long/intel,PairLJLongCoulLongIntel) - +// clang-format on #else #ifndef LMP_PAIR_LJ_LONG_COUL_LONG_INTEL_H diff --git a/src/USER-INTEL/pair_rebo_intel.h b/src/USER-INTEL/pair_rebo_intel.h index d4beebbaa7..fcd4e96930 100644 --- a/src/USER-INTEL/pair_rebo_intel.h +++ b/src/USER-INTEL/pair_rebo_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(rebo/intel,PairREBOIntel) - +// clang-format on #else #ifndef LMP_PAIR_REBO_INTEL_H diff --git a/src/USER-INTEL/pair_sw_intel.h b/src/USER-INTEL/pair_sw_intel.h index e8dfb00343..ec615577fb 100644 --- a/src/USER-INTEL/pair_sw_intel.h +++ b/src/USER-INTEL/pair_sw_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sw/intel,PairSWIntel) - +// clang-format on #else #ifndef LMP_PAIR_SW_INTEL_H diff --git a/src/USER-INTEL/pair_tersoff_intel.h b/src/USER-INTEL/pair_tersoff_intel.h index 48e1376110..6ba459cc5a 100644 --- a/src/USER-INTEL/pair_tersoff_intel.h +++ b/src/USER-INTEL/pair_tersoff_intel.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/intel,PairTersoffIntel) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_INTEL_H diff --git a/src/USER-INTEL/pppm_disp_intel.h b/src/USER-INTEL/pppm_disp_intel.h index 0191bbcb81..ad1e0db393 100644 --- a/src/USER-INTEL/pppm_disp_intel.h +++ b/src/USER-INTEL/pppm_disp_intel.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/disp/intel,PPPMDispIntel) - +// clang-format on #else #ifndef LMP_PPPMINTEL_DISP_H diff --git a/src/USER-INTEL/pppm_intel.h b/src/USER-INTEL/pppm_intel.h index 8dce1532ae..ddb280d2c4 100644 --- a/src/USER-INTEL/pppm_intel.h +++ b/src/USER-INTEL/pppm_intel.h @@ -19,9 +19,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/intel,PPPMIntel) - +// clang-format on #else #ifndef LMP_PPPMINTEL_H diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h index 02b24cae3f..45c8fd9d6d 100644 --- a/src/USER-INTEL/verlet_lrt_intel.h +++ b/src/USER-INTEL/verlet_lrt_intel.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef INTEGRATE_CLASS - +// clang-format off IntegrateStyle(verlet/lrt/intel,VerletLRTIntel) - +// clang-format on #else #ifndef LMP_VERLET_LRT_INTEL_H diff --git a/src/USER-LB/fix_lb_fluid.h b/src/USER-LB/fix_lb_fluid.h index 8d81648e47..f855347fae 100644 --- a/src/USER-LB/fix_lb_fluid.h +++ b/src/USER-LB/fix_lb_fluid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------ */ #ifdef FIX_CLASS - +// clang-format off FixStyle(lb/fluid,FixLbFluid) - +// clang-format on #else #ifndef LMP_FIX_LB_FLUID_H diff --git a/src/USER-LB/fix_lb_momentum.h b/src/USER-LB/fix_lb_momentum.h index 3f4fee5009..5dd7a295bf 100644 --- a/src/USER-LB/fix_lb_momentum.h +++ b/src/USER-LB/fix_lb_momentum.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(lb/momentum,FixLbMomentum) - +// clang-format on #else #ifndef LMP_FIX_LB_MOMENTUM_H diff --git a/src/USER-LB/fix_lb_pc.h b/src/USER-LB/fix_lb_pc.h index e088fab38f..a2573bed60 100644 --- a/src/USER-LB/fix_lb_pc.h +++ b/src/USER-LB/fix_lb_pc.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(lb/pc,FixLbPC) - +// clang-format on #else #ifndef LMP_FIX_LB_PC_H diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.h b/src/USER-LB/fix_lb_rigid_pc_sphere.h index 946889e1db..c6100a5e66 100644 --- a/src/USER-LB/fix_lb_rigid_pc_sphere.h +++ b/src/USER-LB/fix_lb_rigid_pc_sphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(lb/rigid/pc/sphere,FixLbRigidPCSphere) - +// clang-format on #else #ifndef LMP_FIX_LB_RIGID_PC_SPHERE_H diff --git a/src/USER-LB/fix_lb_viscous.h b/src/USER-LB/fix_lb_viscous.h index 2f4206fc31..bf032c0054 100644 --- a/src/USER-LB/fix_lb_viscous.h +++ b/src/USER-LB/fix_lb_viscous.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(lb/viscous,FixLbViscous) - +// clang-format on #else #ifndef LMP_FIX_LB_VISCOUS_H diff --git a/src/USER-MANIFOLD/fix_manifoldforce.h b/src/USER-MANIFOLD/fix_manifoldforce.h index 57dd2643d0..a16a594b07 100644 --- a/src/USER-MANIFOLD/fix_manifoldforce.h +++ b/src/USER-MANIFOLD/fix_manifoldforce.h @@ -34,9 +34,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(manifoldforce,FixManifoldForce) - +// clang-format on #else #ifndef LMP_FIX_MANIFOLDFORCE_H diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h index 30886434ec..7afa093221 100644 --- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h +++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h @@ -33,9 +33,9 @@ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/manifold/rattle,FixNVEManifoldRattle) - +// clang-format on #else #ifndef LMP_FIX_NVE_MANIFOLD_RATTLE_H diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h index 5ffc6af0c0..4ede2f89a1 100644 --- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h +++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h @@ -33,9 +33,9 @@ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/manifold/rattle,FixNVTManifoldRattle) - +// clang-format on #else #ifndef LMP_FIX_NVT_MANIFOLD_RATTLE_H diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h index 7672612c19..ccb9b742b4 100644 --- a/src/USER-MEAMC/pair_meamc.h +++ b/src/USER-MEAMC/pair_meamc.h @@ -12,10 +12,10 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(meam/c,PairMEAMC) PairStyle(meam,PairMEAMC) - +// clang-format on #else #ifndef LMP_PAIR_MEAMC_H diff --git a/src/USER-MESODPD/atom_vec_edpd.h b/src/USER-MESODPD/atom_vec_edpd.h index f44e16bc7b..e1d64d5399 100644 --- a/src/USER-MESODPD/atom_vec_edpd.h +++ b/src/USER-MESODPD/atom_vec_edpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(edpd,AtomVecEDPD) - +// clang-format on #else #ifndef LMP_ATOM_VEC_EDPD_H diff --git a/src/USER-MESODPD/atom_vec_mdpd.h b/src/USER-MESODPD/atom_vec_mdpd.h index cac8437fa8..3394610fc2 100644 --- a/src/USER-MESODPD/atom_vec_mdpd.h +++ b/src/USER-MESODPD/atom_vec_mdpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(mdpd,AtomVecMDPD) - +// clang-format on #else #ifndef LMP_ATOM_VEC_MDPD_H diff --git a/src/USER-MESODPD/atom_vec_tdpd.h b/src/USER-MESODPD/atom_vec_tdpd.h index 678e7ac62e..5484538868 100644 --- a/src/USER-MESODPD/atom_vec_tdpd.h +++ b/src/USER-MESODPD/atom_vec_tdpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(tdpd,AtomVecTDPD) - +// clang-format on #else #ifndef LMP_ATOM_VEC_TDPD_H diff --git a/src/USER-MESODPD/compute_edpd_temp_atom.h b/src/USER-MESODPD/compute_edpd_temp_atom.h index e0899d4759..047840e093 100644 --- a/src/USER-MESODPD/compute_edpd_temp_atom.h +++ b/src/USER-MESODPD/compute_edpd_temp_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(edpd/temp/atom,ComputeEDPDTempAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_EDPD_TEMP_ATOM_H diff --git a/src/USER-MESODPD/compute_tdpd_cc_atom.h b/src/USER-MESODPD/compute_tdpd_cc_atom.h index fe6278a16f..2ed3874ae6 100644 --- a/src/USER-MESODPD/compute_tdpd_cc_atom.h +++ b/src/USER-MESODPD/compute_tdpd_cc_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(tdpd/cc/atom,ComputeTDPDCCAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_TDPD_CC_ATOM_H diff --git a/src/USER-MESODPD/fix_edpd_source.h b/src/USER-MESODPD/fix_edpd_source.h index 048fd55517..d30489577e 100644 --- a/src/USER-MESODPD/fix_edpd_source.h +++ b/src/USER-MESODPD/fix_edpd_source.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(edpd/source,FixEDPDSource) - +// clang-format on #else #ifndef LMP_FIX_EDPDSOURCE_H diff --git a/src/USER-MESODPD/fix_mvv_dpd.h b/src/USER-MESODPD/fix_mvv_dpd.h index ffaba67f92..5742c80ca0 100644 --- a/src/USER-MESODPD/fix_mvv_dpd.h +++ b/src/USER-MESODPD/fix_mvv_dpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(mvv/dpd,FixMvvDPD) - +// clang-format on #else #ifndef LMP_FIX_MVV_DPD_H diff --git a/src/USER-MESODPD/fix_mvv_edpd.h b/src/USER-MESODPD/fix_mvv_edpd.h index d779780eee..713c4ee573 100644 --- a/src/USER-MESODPD/fix_mvv_edpd.h +++ b/src/USER-MESODPD/fix_mvv_edpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(mvv/edpd,FixMvvEDPD) - +// clang-format on #else #ifndef LMP_FIX_MVV_EDPD_H diff --git a/src/USER-MESODPD/fix_mvv_tdpd.h b/src/USER-MESODPD/fix_mvv_tdpd.h index 37e725b68f..e28c9dead9 100644 --- a/src/USER-MESODPD/fix_mvv_tdpd.h +++ b/src/USER-MESODPD/fix_mvv_tdpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(mvv/tdpd,FixMvvTDPD) - +// clang-format on #else #ifndef LMP_FIX_MVV_TDPD_H diff --git a/src/USER-MESODPD/fix_tdpd_source.h b/src/USER-MESODPD/fix_tdpd_source.h index 451fa62e52..38de4d7747 100644 --- a/src/USER-MESODPD/fix_tdpd_source.h +++ b/src/USER-MESODPD/fix_tdpd_source.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(tdpd/source,FixTDPDSource) - +// clang-format on #else #ifndef LMP_FIX_TDPDSOURCE_H diff --git a/src/USER-MESODPD/pair_edpd.h b/src/USER-MESODPD/pair_edpd.h index c27a526225..607966f3e4 100644 --- a/src/USER-MESODPD/pair_edpd.h +++ b/src/USER-MESODPD/pair_edpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(edpd,PairEDPD) - +// clang-format on #else #ifndef LMP_PAIR_EDPD_H diff --git a/src/USER-MESODPD/pair_mdpd.h b/src/USER-MESODPD/pair_mdpd.h index 11977a32b3..c1093daf22 100644 --- a/src/USER-MESODPD/pair_mdpd.h +++ b/src/USER-MESODPD/pair_mdpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(mdpd,PairMDPD) - +// clang-format on #else #ifndef LMP_PAIR_MDPD_H diff --git a/src/USER-MESODPD/pair_mdpd_rhosum.h b/src/USER-MESODPD/pair_mdpd_rhosum.h index 065bcc80b0..99e57797be 100644 --- a/src/USER-MESODPD/pair_mdpd_rhosum.h +++ b/src/USER-MESODPD/pair_mdpd_rhosum.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(mdpd/rhosum,PairMDPDRhoSum) - +// clang-format on #else #ifndef LMP_PAIR_MDPD_RHOSUM_H diff --git a/src/USER-MESODPD/pair_tdpd.h b/src/USER-MESODPD/pair_tdpd.h index f141b3fe5b..62bac7df0b 100644 --- a/src/USER-MESODPD/pair_tdpd.h +++ b/src/USER-MESODPD/pair_tdpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tdpd,PairTDPD) - +// clang-format on #else #ifndef LMP_PAIR_TDPD_H diff --git a/src/USER-MESONT/atom_vec_mesont.h b/src/USER-MESONT/atom_vec_mesont.h index da6b7d2a09..bff0625acc 100644 --- a/src/USER-MESONT/atom_vec_mesont.h +++ b/src/USER-MESONT/atom_vec_mesont.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(mesont,AtomVecMesoNT) - +// clang-format on #else #ifndef LMP_ATOM_VEC_MESONT_H diff --git a/src/USER-MESONT/compute_mesont.h b/src/USER-MESONT/compute_mesont.h index e3ee9a53c8..fc799adb09 100644 --- a/src/USER-MESONT/compute_mesont.h +++ b/src/USER-MESONT/compute_mesont.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(mesont,ComputeMesoNT) - +// clang-format on #else #ifndef LMP_COMPUTE_MESONT_ATOM_H diff --git a/src/USER-MESONT/pair_mesont_tpm.h b/src/USER-MESONT/pair_mesont_tpm.h index f7e600b888..a03983387d 100644 --- a/src/USER-MESONT/pair_mesont_tpm.h +++ b/src/USER-MESONT/pair_mesont_tpm.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(mesont/tpm,PairMESONTTPM) - +// clang-format on #else #ifndef LMP_PAIR_MESONT_TPM_H diff --git a/src/USER-MGPT/pair_mgpt.h b/src/USER-MGPT/pair_mgpt.h index f2f256ef80..5993fc0bab 100644 --- a/src/USER-MGPT/pair_mgpt.h +++ b/src/USER-MGPT/pair_mgpt.h @@ -22,9 +22,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(mgpt,PairMGPT) - +// clang-format on #else #ifndef LMP_PAIR_MGPT_H diff --git a/src/USER-MISC/angle_cosine_shift.h b/src/USER-MISC/angle_cosine_shift.h index f4dc1b02e7..839612f932 100644 --- a/src/USER-MISC/angle_cosine_shift.h +++ b/src/USER-MISC/angle_cosine_shift.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/shift,AngleCosineShift) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_SHIFT_H diff --git a/src/USER-MISC/angle_dipole.h b/src/USER-MISC/angle_dipole.h index cc25c53b92..843c6a0ad5 100644 --- a/src/USER-MISC/angle_dipole.h +++ b/src/USER-MISC/angle_dipole.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(dipole,AngleDipole) - +// clang-format on #else #ifndef LMP_ANGLE_DIPOLE_H diff --git a/src/USER-MISC/angle_fourier.h b/src/USER-MISC/angle_fourier.h index ea4c8b2852..a7d61b3678 100644 --- a/src/USER-MISC/angle_fourier.h +++ b/src/USER-MISC/angle_fourier.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(fourier,AngleFourier) - +// clang-format on #else #ifndef ANGLE_FOURIER_H diff --git a/src/USER-MISC/angle_fourier_simple.h b/src/USER-MISC/angle_fourier_simple.h index 734199939e..336ae43374 100644 --- a/src/USER-MISC/angle_fourier_simple.h +++ b/src/USER-MISC/angle_fourier_simple.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(fourier/simple,AngleFourierSimple) - +// clang-format on #else #ifndef ANGLE_FOURIER_SIMPLE_H diff --git a/src/USER-MISC/angle_gaussian.h b/src/USER-MISC/angle_gaussian.h index af2b097aee..e5fe27dfbd 100644 --- a/src/USER-MISC/angle_gaussian.h +++ b/src/USER-MISC/angle_gaussian.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(gaussian,AngleGaussian) - +// clang-format on #else #ifndef LMP_ANGLE_GAUSSIAN_H diff --git a/src/USER-MISC/angle_quartic.h b/src/USER-MISC/angle_quartic.h index 8b11b56488..52b5ff34eb 100644 --- a/src/USER-MISC/angle_quartic.h +++ b/src/USER-MISC/angle_quartic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(quartic,AngleQuartic) - +// clang-format on #else #ifndef LMP_ANGLE_QUARTIC_H diff --git a/src/USER-MISC/bond_gaussian.h b/src/USER-MISC/bond_gaussian.h index 98cbf171de..a323c57539 100644 --- a/src/USER-MISC/bond_gaussian.h +++ b/src/USER-MISC/bond_gaussian.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(gaussian,BondGaussian) - +// clang-format on #else #ifndef LMP_BOND_GAUSSIAN_H diff --git a/src/USER-MISC/bond_harmonic_shift.h b/src/USER-MISC/bond_harmonic_shift.h index 4375e3787a..24c1d92c57 100644 --- a/src/USER-MISC/bond_harmonic_shift.h +++ b/src/USER-MISC/bond_harmonic_shift.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(harmonic/shift,BondHarmonicShift) - +// clang-format on #else #ifndef LMP_BOND_HARMONIC_SHIFT_H diff --git a/src/USER-MISC/bond_harmonic_shift_cut.h b/src/USER-MISC/bond_harmonic_shift_cut.h index 0d13305f0b..fe64987f3c 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.h +++ b/src/USER-MISC/bond_harmonic_shift_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(harmonic/shift/cut,BondHarmonicShiftCut) - +// clang-format on #else #ifndef LMP_BOND_HARMONIC_SHIFT_CUT_H diff --git a/src/USER-MISC/bond_special.h b/src/USER-MISC/bond_special.h index e1807a29da..e86a8d9df5 100644 --- a/src/USER-MISC/bond_special.h +++ b/src/USER-MISC/bond_special.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(special,BondSpecial) - +// clang-format on #else #ifndef LMP_BOND_SPECIAL_H diff --git a/src/USER-MISC/compute_ackland_atom.h b/src/USER-MISC/compute_ackland_atom.h index 0b2c0f98f1..b95e76081a 100644 --- a/src/USER-MISC/compute_ackland_atom.h +++ b/src/USER-MISC/compute_ackland_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(ackland/atom,ComputeAcklandAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_ACKLAND_ATOM_H diff --git a/src/USER-MISC/compute_basal_atom.h b/src/USER-MISC/compute_basal_atom.h index 89e0ac739b..4114d0af42 100644 --- a/src/USER-MISC/compute_basal_atom.h +++ b/src/USER-MISC/compute_basal_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(basal/atom,ComputeBasalAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_BASAL_ATOM_H diff --git a/src/USER-MISC/compute_cnp_atom.h b/src/USER-MISC/compute_cnp_atom.h index f90b09ff35..957568c516 100644 --- a/src/USER-MISC/compute_cnp_atom.h +++ b/src/USER-MISC/compute_cnp_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(cnp/atom,ComputeCNPAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_CNP_ATOM_H diff --git a/src/USER-MISC/compute_entropy_atom.h b/src/USER-MISC/compute_entropy_atom.h index d11fcc850a..9ba7578e04 100644 --- a/src/USER-MISC/compute_entropy_atom.h +++ b/src/USER-MISC/compute_entropy_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(entropy/atom,ComputeEntropyAtom) - +// clang-format on #else #ifndef COMPUTE_ENTROPY_ATOM_H diff --git a/src/USER-MISC/compute_gyration_shape.h b/src/USER-MISC/compute_gyration_shape.h index 92871a5827..846cde7c9c 100644 --- a/src/USER-MISC/compute_gyration_shape.h +++ b/src/USER-MISC/compute_gyration_shape.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(gyration/shape,ComputeGyrationShape) - +// clang-format on #else #ifndef LMP_COMPUTE_GYRATION_SHAPE_H diff --git a/src/USER-MISC/compute_gyration_shape_chunk.h b/src/USER-MISC/compute_gyration_shape_chunk.h index 53800887f4..d0116fde7e 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.h +++ b/src/USER-MISC/compute_gyration_shape_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(gyration/shape/chunk,ComputeGyrationShapeChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_GYRATION_SHAPE_CHUNK_H diff --git a/src/USER-MISC/compute_hma.h b/src/USER-MISC/compute_hma.h index bc504fd5f5..92e201be61 100644 --- a/src/USER-MISC/compute_hma.h +++ b/src/USER-MISC/compute_hma.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(hma,ComputeHMA) - +// clang-format on #else #ifndef LMP_COMPUTE_HMA_H diff --git a/src/USER-MISC/compute_pressure_cylinder.h b/src/USER-MISC/compute_pressure_cylinder.h index c633d196b1..945104897d 100644 --- a/src/USER-MISC/compute_pressure_cylinder.h +++ b/src/USER-MISC/compute_pressure_cylinder.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(pressure/cylinder,ComputePressureCyl) - +// clang-format on #else #ifndef LMP_COMPUTE_PRESSURE_CYLINDER diff --git a/src/USER-MISC/compute_pressure_grem.h b/src/USER-MISC/compute_pressure_grem.h index 11bcceb2a6..d8c4e1ac09 100644 --- a/src/USER-MISC/compute_pressure_grem.h +++ b/src/USER-MISC/compute_pressure_grem.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(PRESSURE/GREM,ComputePressureGrem) - +// clang-format on #else #ifndef LMP_COMPUTE_PRESSURE_GREM_H diff --git a/src/USER-MISC/compute_stress_mop.h b/src/USER-MISC/compute_stress_mop.h index 55e17b9e05..3d3bb7c136 100644 --- a/src/USER-MISC/compute_stress_mop.h +++ b/src/USER-MISC/compute_stress_mop.h @@ -16,9 +16,9 @@ --------------------------------------------------------------------------*/ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(stress/mop,ComputeStressMop) - +// clang-format on #else #ifndef LMP_COMPUTE_STRESS_MOP_H diff --git a/src/USER-MISC/compute_stress_mop_profile.h b/src/USER-MISC/compute_stress_mop_profile.h index 809c60ea0a..2b7aa60c36 100644 --- a/src/USER-MISC/compute_stress_mop_profile.h +++ b/src/USER-MISC/compute_stress_mop_profile.h @@ -16,9 +16,9 @@ --------------------------------------------------------------------------*/ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(stress/mop/profile,ComputeStressMopProfile) - +// clang-format on #else #ifndef LMP_COMPUTE_STRESS_MOP_PROFILE_H diff --git a/src/USER-MISC/compute_temp_rotate.h b/src/USER-MISC/compute_temp_rotate.h index b48374b81c..37fe00dfd0 100644 --- a/src/USER-MISC/compute_temp_rotate.h +++ b/src/USER-MISC/compute_temp_rotate.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/rotate,ComputeTempRotate) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_ROTATE_H diff --git a/src/USER-MISC/compute_viscosity_cos.h b/src/USER-MISC/compute_viscosity_cos.h index 4a1a03425e..75013d546b 100644 --- a/src/USER-MISC/compute_viscosity_cos.h +++ b/src/USER-MISC/compute_viscosity_cos.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(viscosity/cos,ComputeViscosityCos) - +// clang-format on #else #ifndef LMP_COMPUTE_VISCOSITY_COS_H diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.h b/src/USER-MISC/dihedral_cosine_shift_exp.h index 6735624991..4e3d6236a5 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.h +++ b/src/USER-MISC/dihedral_cosine_shift_exp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(cosine/shift/exp,DihedralCosineShiftExp) - +// clang-format on #else #ifndef LMP_DIHEDRAL_COSINE_SHIFT_EXP_H diff --git a/src/USER-MISC/dihedral_fourier.h b/src/USER-MISC/dihedral_fourier.h index 93bb517568..ee0f378aaa 100644 --- a/src/USER-MISC/dihedral_fourier.h +++ b/src/USER-MISC/dihedral_fourier.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(fourier,DihedralFourier) - +// clang-format on #else #ifndef LMP_DIHEDRAL_FOURIER_H diff --git a/src/USER-MISC/dihedral_nharmonic.h b/src/USER-MISC/dihedral_nharmonic.h index 91bcae3e50..9e4d5c4c15 100644 --- a/src/USER-MISC/dihedral_nharmonic.h +++ b/src/USER-MISC/dihedral_nharmonic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(nharmonic,DihedralNHarmonic) - +// clang-format on #else #ifndef DIHEDRAL_NHARMONIC_H diff --git a/src/USER-MISC/dihedral_quadratic.h b/src/USER-MISC/dihedral_quadratic.h index 3bd8b0470f..c401b22de0 100644 --- a/src/USER-MISC/dihedral_quadratic.h +++ b/src/USER-MISC/dihedral_quadratic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(quadratic,DihedralQuadratic) - +// clang-format on #else #ifndef LMP_DIHEDRAL_QUADRATIC_H diff --git a/src/USER-MISC/dihedral_spherical.h b/src/USER-MISC/dihedral_spherical.h index 23f869f78c..8a185e800f 100644 --- a/src/USER-MISC/dihedral_spherical.h +++ b/src/USER-MISC/dihedral_spherical.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(spherical,DihedralSpherical) - +// clang-format on #else #ifndef LMP_DIHEDRAL_SPHERICAL_H diff --git a/src/USER-MISC/dihedral_table.h b/src/USER-MISC/dihedral_table.h index 0f63205fbc..3664d2068e 100644 --- a/src/USER-MISC/dihedral_table.h +++ b/src/USER-MISC/dihedral_table.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(table,DihedralTable) - +// clang-format on #else #ifndef LMP_DIHEDRAL_TABLE_H diff --git a/src/USER-MISC/dihedral_table_cut.h b/src/USER-MISC/dihedral_table_cut.h index bff2472323..be9e6460dc 100644 --- a/src/USER-MISC/dihedral_table_cut.h +++ b/src/USER-MISC/dihedral_table_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(table/cut,DihedralTableCut) - +// clang-format on #else #ifndef LMP_DIHEDRAL_TABLE_CUT_H diff --git a/src/USER-MISC/fix_accelerate_cos.h b/src/USER-MISC/fix_accelerate_cos.h index 2f17eceded..6585e77b26 100644 --- a/src/USER-MISC/fix_accelerate_cos.h +++ b/src/USER-MISC/fix_accelerate_cos.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(accelerate/cos,FixAccelerateCos) - +// clang-format on #else #ifndef LMP_FIX_ACCELERATE_COS_H diff --git a/src/USER-MISC/fix_addtorque.h b/src/USER-MISC/fix_addtorque.h index 62b77b52ae..3a0ef7cbc6 100644 --- a/src/USER-MISC/fix_addtorque.h +++ b/src/USER-MISC/fix_addtorque.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(addtorque,FixAddTorque) - +// clang-format on #else #ifndef LMP_FIX_ADDTORQUE_H diff --git a/src/USER-MISC/fix_ave_correlate_long.h b/src/USER-MISC/fix_ave_correlate_long.h index bc7897cddd..76ded10d51 100644 --- a/src/USER-MISC/fix_ave_correlate_long.h +++ b/src/USER-MISC/fix_ave_correlate_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ave/correlate/long,FixAveCorrelateLong) - +// clang-format on #else #ifndef LMP_FIX_AVE_CORRELATE_LONG_H diff --git a/src/USER-MISC/fix_electron_stopping.h b/src/USER-MISC/fix_electron_stopping.h index 968f7e6368..c470cb46c5 100644 --- a/src/USER-MISC/fix_electron_stopping.h +++ b/src/USER-MISC/fix_electron_stopping.h @@ -17,9 +17,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(electron/stopping,FixElectronStopping) - +// clang-format on #else #ifndef LMP_FIX_ELECTRON_STOPPING_H diff --git a/src/USER-MISC/fix_electron_stopping_fit.h b/src/USER-MISC/fix_electron_stopping_fit.h index fa95c96483..b3231ebedf 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.h +++ b/src/USER-MISC/fix_electron_stopping_fit.h @@ -17,9 +17,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(electron/stopping/fit,FixElectronStoppingFit) - +// clang-format on #else #ifndef LMP_FIX_ELECTRON_STOPPING_FIT_H diff --git a/src/USER-MISC/fix_ffl.h b/src/USER-MISC/fix_ffl.h index 24f5405e3f..f93dcf9c43 100644 --- a/src/USER-MISC/fix_ffl.h +++ b/src/USER-MISC/fix_ffl.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ffl,FixFFL) - +// clang-format on #else #ifndef LMP_FIX_FFL_H diff --git a/src/USER-MISC/fix_filter_corotate.h b/src/USER-MISC/fix_filter_corotate.h index 4819c00b8b..9d6721f6a5 100644 --- a/src/USER-MISC/fix_filter_corotate.h +++ b/src/USER-MISC/fix_filter_corotate.h @@ -17,9 +17,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(filter/corotate,FixFilterCorotate) - +// clang-format on #else #ifndef LMP_FIX_FILTER_COROTATE_H diff --git a/src/USER-MISC/fix_flow_gauss.h b/src/USER-MISC/fix_flow_gauss.h index 84b647d484..d18cc5cca2 100644 --- a/src/USER-MISC/fix_flow_gauss.h +++ b/src/USER-MISC/fix_flow_gauss.h @@ -14,9 +14,9 @@ Joel.Eaves@Colorado.edu ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(flow/gauss,FixFlowGauss) - +// clang-format on #else #ifndef LMP_FIX_FLOWGAUSS_H diff --git a/src/USER-MISC/fix_gle.h b/src/USER-MISC/fix_gle.h index 39ea35a37b..de7993d95f 100644 --- a/src/USER-MISC/fix_gle.h +++ b/src/USER-MISC/fix_gle.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(gle,FixGLE) - +// clang-format on #else #ifndef LMP_FIX_GLE_H diff --git a/src/USER-MISC/fix_grem.h b/src/USER-MISC/fix_grem.h index 0cd88477ea..d77333ae2d 100644 --- a/src/USER-MISC/fix_grem.h +++ b/src/USER-MISC/fix_grem.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(grem,FixGrem) - +// clang-format on #else #ifndef LMP_FIX_GREM_H diff --git a/src/USER-MISC/fix_imd.h b/src/USER-MISC/fix_imd.h index 3019c0908c..7ea85c1949 100644 --- a/src/USER-MISC/fix_imd.h +++ b/src/USER-MISC/fix_imd.h @@ -42,9 +42,9 @@ negotiate an appropriate license for such distribution." ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(imd,FixIMD) - +// clang-format on #else #ifndef LMP_FIX_IMD_H diff --git a/src/USER-MISC/fix_ipi.h b/src/USER-MISC/fix_ipi.h index 32f81e596f..d61c06c42f 100644 --- a/src/USER-MISC/fix_ipi.h +++ b/src/USER-MISC/fix_ipi.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ipi,FixIPI) - +// clang-format on #else #ifndef LMP_FIX_IPI_H diff --git a/src/USER-MISC/fix_momentum_chunk.h b/src/USER-MISC/fix_momentum_chunk.h index 84ce3824c3..7036747046 100644 --- a/src/USER-MISC/fix_momentum_chunk.h +++ b/src/USER-MISC/fix_momentum_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(momentum/chunk,FixMomentumChunk) - +// clang-format on #else #ifndef LMP_FIX_MOMENTUM_CHUNK_H diff --git a/src/USER-MISC/fix_npt_cauchy.h b/src/USER-MISC/fix_npt_cauchy.h index 4842e59af8..97570ba675 100644 --- a/src/USER-MISC/fix_npt_cauchy.h +++ b/src/USER-MISC/fix_npt_cauchy.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/cauchy,FixNPTCauchy) - +// clang-format on #else #ifndef LMP_FIX_NPT_CAUCHY_H diff --git a/src/USER-MISC/fix_nvk.h b/src/USER-MISC/fix_nvk.h index 63113342cd..b749ee8869 100644 --- a/src/USER-MISC/fix_nvk.h +++ b/src/USER-MISC/fix_nvk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvk,FixNVK) - +// clang-format on #else #ifndef LMP_FIX_NVK_H diff --git a/src/USER-MISC/fix_orient_eco.h b/src/USER-MISC/fix_orient_eco.h index 4c241fc8ea..a222694294 100644 --- a/src/USER-MISC/fix_orient_eco.h +++ b/src/USER-MISC/fix_orient_eco.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(orient/eco,FixOrientECO) - +// clang-format on #else #ifndef LMP_FIX_ORIENT_ECO_H diff --git a/src/USER-MISC/fix_pafi.h b/src/USER-MISC/fix_pafi.h index b71483f50e..43f31b0b3c 100644 --- a/src/USER-MISC/fix_pafi.h +++ b/src/USER-MISC/fix_pafi.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(pafi,FixPAFI) - +// clang-format on #else #ifndef LMP_FIX_PAFI_H diff --git a/src/USER-MISC/fix_pimd.h b/src/USER-MISC/fix_pimd.h index 5782246c76..e2e0b8b551 100644 --- a/src/USER-MISC/fix_pimd.h +++ b/src/USER-MISC/fix_pimd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(pimd,FixPIMD) - +// clang-format on #else #ifndef FIX_PIMD_H diff --git a/src/USER-MISC/fix_propel_self.h b/src/USER-MISC/fix_propel_self.h index 968dd3af57..4a95d1c7e1 100644 --- a/src/USER-MISC/fix_propel_self.h +++ b/src/USER-MISC/fix_propel_self.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(propel/self,FixPropelSelf) - +// clang-format on #else #ifndef LMP_FIX_PROPEL_SELF_H diff --git a/src/USER-MISC/fix_rhok.h b/src/USER-MISC/fix_rhok.h index 74e2f1031c..05bfa6eed1 100644 --- a/src/USER-MISC/fix_rhok.h +++ b/src/USER-MISC/fix_rhok.h @@ -10,9 +10,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rhok,FixRhok) - +// clang-format on #else #ifndef LMP_FIX_RHOK_H diff --git a/src/USER-MISC/fix_smd.h b/src/USER-MISC/fix_smd.h index bb84d03f27..a709ec4adc 100644 --- a/src/USER-MISC/fix_smd.h +++ b/src/USER-MISC/fix_smd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(smd,FixSMD) - +// clang-format on #else #ifndef LMP_FIX_SMD_H diff --git a/src/USER-MISC/fix_srp.h b/src/USER-MISC/fix_srp.h index f045f498c3..c2daa78fa8 100644 --- a/src/USER-MISC/fix_srp.h +++ b/src/USER-MISC/fix_srp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(SRP,FixSRP) - +// clang-format on #else #ifndef LMP_FIX_SRP_H diff --git a/src/USER-MISC/fix_ti_spring.h b/src/USER-MISC/fix_ti_spring.h index 96ed1bf042..038876914f 100644 --- a/src/USER-MISC/fix_ti_spring.h +++ b/src/USER-MISC/fix_ti_spring.h @@ -19,9 +19,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ti/spring,FixTISpring) - +// clang-format on #else #ifndef LMP_FIX_TI_SPRING_H diff --git a/src/USER-MISC/fix_ttm_mod.h b/src/USER-MISC/fix_ttm_mod.h index e22e94ad49..df58477a8f 100644 --- a/src/USER-MISC/fix_ttm_mod.h +++ b/src/USER-MISC/fix_ttm_mod.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ttm/mod,FixTTMMod) - +// clang-format on #else #ifndef LMP_FIX_TTM_MOD_H diff --git a/src/USER-MISC/fix_wall_ees.h b/src/USER-MISC/fix_wall_ees.h index 0e5050a53e..6c9bbc6ba7 100644 --- a/src/USER-MISC/fix_wall_ees.h +++ b/src/USER-MISC/fix_wall_ees.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/ees,FixWallEES) - +// clang-format on #else #ifndef LMP_FIX_WALL_EES_H diff --git a/src/USER-MISC/fix_wall_reflect_stochastic.h b/src/USER-MISC/fix_wall_reflect_stochastic.h index db818318af..6cede19f77 100644 --- a/src/USER-MISC/fix_wall_reflect_stochastic.h +++ b/src/USER-MISC/fix_wall_reflect_stochastic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/reflect/stochastic,FixWallReflectStochastic) - +// clang-format on #else #ifndef LMP_FIX_WALL_REFLECT_STOCHASTIC_H diff --git a/src/USER-MISC/fix_wall_region_ees.h b/src/USER-MISC/fix_wall_region_ees.h index 9c8e988937..03c824e362 100644 --- a/src/USER-MISC/fix_wall_region_ees.h +++ b/src/USER-MISC/fix_wall_region_ees.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/region/ees,FixWallRegionEES) - +// clang-format on #else #ifndef LMP_FIX_WALL_REGION_EES_H diff --git a/src/USER-MISC/improper_cossq.h b/src/USER-MISC/improper_cossq.h index 1245c6fc20..92dd268967 100644 --- a/src/USER-MISC/improper_cossq.h +++ b/src/USER-MISC/improper_cossq.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(cossq,ImproperCossq) - +// clang-format on #else #ifndef LMP_IMPROPER_COSSQ_H diff --git a/src/USER-MISC/improper_distance.h b/src/USER-MISC/improper_distance.h index 540671463b..2e178112c9 100644 --- a/src/USER-MISC/improper_distance.h +++ b/src/USER-MISC/improper_distance.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(distance,ImproperDistance) - +// clang-format on #else #ifndef LMP_IMPROPER_DISTANCE_H diff --git a/src/USER-MISC/improper_fourier.h b/src/USER-MISC/improper_fourier.h index c9ed9ac406..aa55894354 100644 --- a/src/USER-MISC/improper_fourier.h +++ b/src/USER-MISC/improper_fourier.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(fourier,ImproperFourier) - +// clang-format on #else #ifndef LMP_IMPROPER_FOURIER_H diff --git a/src/USER-MISC/improper_ring.h b/src/USER-MISC/improper_ring.h index 295a189066..602214d076 100644 --- a/src/USER-MISC/improper_ring.h +++ b/src/USER-MISC/improper_ring.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(ring,ImproperRing) - +// clang-format on #else #ifndef LMP_IMPROPER_RING_H diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h index c687c5ad93..c1c4b1f066 100644 --- a/src/USER-MISC/pair_agni.h +++ b/src/USER-MISC/pair_agni.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(agni,PairAGNI) - +// clang-format on #else #ifndef LMP_PAIR_AGNI_H diff --git a/src/USER-MISC/pair_buck_mdf.h b/src/USER-MISC/pair_buck_mdf.h index 7eda523999..58d49b37f7 100644 --- a/src/USER-MISC/pair_buck_mdf.h +++ b/src/USER-MISC/pair_buck_mdf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/mdf,PairBuckMDF) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_MDF_H diff --git a/src/USER-MISC/pair_coul_diel.h b/src/USER-MISC/pair_coul_diel.h index 68804c7c90..61504a9509 100644 --- a/src/USER-MISC/pair_coul_diel.h +++ b/src/USER-MISC/pair_coul_diel.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/diel,PairCoulDiel) - +// clang-format on #else #ifndef LMP_PAIR_COUL_DIEL_H diff --git a/src/USER-MISC/pair_coul_shield.h b/src/USER-MISC/pair_coul_shield.h index 066d670f25..1b0d16caef 100644 --- a/src/USER-MISC/pair_coul_shield.h +++ b/src/USER-MISC/pair_coul_shield.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/shield,PairCoulShield) - +// clang-format on #else #ifndef LMP_PAIR_COUL_SHIELD_H diff --git a/src/USER-MISC/pair_coul_slater_cut.h b/src/USER-MISC/pair_coul_slater_cut.h index c0854d47ed..bbf9f0fac5 100644 --- a/src/USER-MISC/pair_coul_slater_cut.h +++ b/src/USER-MISC/pair_coul_slater_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/slater/cut,PairCoulSlaterCut) - +// clang-format on #else #ifndef LMP_PAIR_COUL_SLATER_CUT_H diff --git a/src/USER-MISC/pair_coul_slater_long.h b/src/USER-MISC/pair_coul_slater_long.h index 5f71f6b1c2..17867fb956 100644 --- a/src/USER-MISC/pair_coul_slater_long.h +++ b/src/USER-MISC/pair_coul_slater_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/slater/long,PairCoulSlaterLong) - +// clang-format on #else #ifndef LMP_PAIR_COUL_SLATER_LONG_H diff --git a/src/USER-MISC/pair_e3b.h b/src/USER-MISC/pair_e3b.h index d8fa31b6b3..b8dee9ba00 100644 --- a/src/USER-MISC/pair_e3b.h +++ b/src/USER-MISC/pair_e3b.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(e3b,PairE3B) - +// clang-format on #else #ifndef LMP_PAIR_E3B_H diff --git a/src/USER-MISC/pair_edip.h b/src/USER-MISC/pair_edip.h index 3588c609a8..f167780be9 100644 --- a/src/USER-MISC/pair_edip.h +++ b/src/USER-MISC/pair_edip.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(edip,PairEDIP) - +// clang-format on #else #ifndef LMP_PAIR_EDIP_H diff --git a/src/USER-MISC/pair_edip_multi.h b/src/USER-MISC/pair_edip_multi.h index eebc174630..d2402f27f2 100644 --- a/src/USER-MISC/pair_edip_multi.h +++ b/src/USER-MISC/pair_edip_multi.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(edip/multi,PairEDIPMulti) - +// clang-format on #else #ifndef LMP_PAIR_EDIP_MULTI_H diff --git a/src/USER-MISC/pair_extep.h b/src/USER-MISC/pair_extep.h index eb6ff8f025..3d9168ee92 100644 --- a/src/USER-MISC/pair_extep.h +++ b/src/USER-MISC/pair_extep.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(extep,PairExTeP) - +// clang-format on #else #ifndef LMP_PAIR_EXTEP_H diff --git a/src/USER-MISC/pair_gauss_cut.h b/src/USER-MISC/pair_gauss_cut.h index 360a084945..906fcbcb13 100644 --- a/src/USER-MISC/pair_gauss_cut.h +++ b/src/USER-MISC/pair_gauss_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gauss/cut,PairGaussCut) - +// clang-format on #else #ifndef LMP_PAIR_GAUSS_CUT_H diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h index 8f62354fe1..dd5314d22e 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.h +++ b/src/USER-MISC/pair_ilp_graphene_hbn.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN) - +// clang-format on #else #ifndef LMP_PAIR_ILP_GRAPHENE_HBN_H diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h index 7e67f1460f..4fadc94a4f 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(kolmogorov/crespi/full,PairKolmogorovCrespiFull) - +// clang-format on #else #ifndef LMP_PAIR_KolmogorovCrespi_FULL_H diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.h b/src/USER-MISC/pair_kolmogorov_crespi_z.h index e8574411bf..30a7d4cfba 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(kolmogorov/crespi/z,PairKolmogorovCrespiZ) - +// clang-format on #else #ifndef LMP_PAIR_KolmogorovCrespiZ_H diff --git a/src/USER-MISC/pair_lebedeva_z.h b/src/USER-MISC/pair_lebedeva_z.h index c7c99ef78c..821399ddbc 100644 --- a/src/USER-MISC/pair_lebedeva_z.h +++ b/src/USER-MISC/pair_lebedeva_z.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lebedeva/z,PairLebedevaZ) - +// clang-format on #else #ifndef LMP_PAIR_LEBEDEVA_Z_H diff --git a/src/USER-MISC/pair_lennard_mdf.h b/src/USER-MISC/pair_lennard_mdf.h index 3a56ceb04a..580700c13a 100644 --- a/src/USER-MISC/pair_lennard_mdf.h +++ b/src/USER-MISC/pair_lennard_mdf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lennard/mdf,PairLennardMDF) - +// clang-format on #else #ifndef LMP_PAIR_LENNARD_MDF_H diff --git a/src/USER-MISC/pair_list.h b/src/USER-MISC/pair_list.h index 73284f5a36..4c9f55a604 100644 --- a/src/USER-MISC/pair_list.h +++ b/src/USER-MISC/pair_list.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(list,PairList) - +// clang-format on #else #ifndef LMP_PAIR_LIST_H diff --git a/src/USER-MISC/pair_lj_expand_coul_long.h b/src/USER-MISC/pair_lj_expand_coul_long.h index 41ccd4f357..3b5b5ce1dd 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.h +++ b/src/USER-MISC/pair_lj_expand_coul_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/expand/coul/long,PairLJExpandCoulLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_EXPAND_COUL_LONG_H diff --git a/src/USER-MISC/pair_lj_mdf.h b/src/USER-MISC/pair_lj_mdf.h index 34e33e16d4..549334a938 100644 --- a/src/USER-MISC/pair_lj_mdf.h +++ b/src/USER-MISC/pair_lj_mdf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/mdf,PairLJMDF) - +// clang-format on #else #ifndef LMP_PAIR_LJ_MDF_H diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.h b/src/USER-MISC/pair_lj_sf_dipole_sf.h index 1c3ec982f9..8cc7bb1ba7 100644 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.h +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sf/dipole/sf,PairLJSFDipoleSF) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SF_DIPOLE_SF_H diff --git a/src/USER-MISC/pair_local_density.h b/src/USER-MISC/pair_local_density.h index 339d04c963..e15960beec 100644 --- a/src/USER-MISC/pair_local_density.h +++ b/src/USER-MISC/pair_local_density.h @@ -17,9 +17,9 @@ #ifdef PAIR_CLASS - +// clang-format off PairStyle(local/density,PairLocalDensity) - +// clang-format on #else #ifndef LMP_PAIR_LOCAL_DENSITY_H diff --git a/src/USER-MISC/pair_meam_spline.h b/src/USER-MISC/pair_meam_spline.h index 533db2e8ab..68c5fa2ab1 100644 --- a/src/USER-MISC/pair_meam_spline.h +++ b/src/USER-MISC/pair_meam_spline.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(meam/spline,PairMEAMSpline) - +// clang-format on #else #ifndef LMP_PAIR_MEAM_SPLINE_H diff --git a/src/USER-MISC/pair_meam_sw_spline.h b/src/USER-MISC/pair_meam_sw_spline.h index 7046c504fe..541c4556a8 100644 --- a/src/USER-MISC/pair_meam_sw_spline.h +++ b/src/USER-MISC/pair_meam_sw_spline.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(meam/sw/spline,PairMEAMSWSpline) - +// clang-format on #else #ifndef LMP_PAIR_MEAM_SW_SPLINE_H diff --git a/src/USER-MISC/pair_momb.h b/src/USER-MISC/pair_momb.h index 50962130be..941f3235c1 100644 --- a/src/USER-MISC/pair_momb.h +++ b/src/USER-MISC/pair_momb.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(momb,PairMomb) - +// clang-format on #else #ifndef LMP_PAIR_MOMB_H diff --git a/src/USER-MISC/pair_morse_smooth_linear.h b/src/USER-MISC/pair_morse_smooth_linear.h index 83d2287421..921a192b78 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.h +++ b/src/USER-MISC/pair_morse_smooth_linear.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(morse/smooth/linear,PairMorseSmoothLinear) - +// clang-format on #else #ifndef LMP_PAIR_MORSE_SMOOTH_LINEAR_H diff --git a/src/USER-MISC/pair_srp.h b/src/USER-MISC/pair_srp.h index 1719dbed10..86f0b50349 100644 --- a/src/USER-MISC/pair_srp.h +++ b/src/USER-MISC/pair_srp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(srp,PairSRP) - +// clang-format on #else #ifndef LMP_PAIR_SRP_H diff --git a/src/USER-MISC/pair_tersoff_table.h b/src/USER-MISC/pair_tersoff_table.h index cf1f44a745..f43b92fc4a 100644 --- a/src/USER-MISC/pair_tersoff_table.h +++ b/src/USER-MISC/pair_tersoff_table.h @@ -21,9 +21,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/table,PairTersoffTable) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_TABLE_H diff --git a/src/USER-MISC/pair_wf_cut.h b/src/USER-MISC/pair_wf_cut.h index bbad8caf9c..1cfaf3b973 100644 --- a/src/USER-MISC/pair_wf_cut.h +++ b/src/USER-MISC/pair_wf_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(wf/cut,PairWFCut) - +// clang-format on #else #ifndef LMP_PAIR_WF_CUT_H diff --git a/src/USER-MISC/temper_grem.h b/src/USER-MISC/temper_grem.h index 1bdd920233..18a85f4d5b 100644 --- a/src/USER-MISC/temper_grem.h +++ b/src/USER-MISC/temper_grem.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(temper/grem,TemperGrem) - +// clang-format on #else #ifndef LMP_TEMPER_GREM_H diff --git a/src/USER-MISC/temper_npt.h b/src/USER-MISC/temper_npt.h index 1c345cae12..b8726519ed 100644 --- a/src/USER-MISC/temper_npt.h +++ b/src/USER-MISC/temper_npt.h @@ -13,9 +13,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(temper/npt,TemperNPT) - +// clang-format on #else #ifndef LMP_TEMPERNPT_H diff --git a/src/USER-MOFFF/angle_class2_p6.h b/src/USER-MOFFF/angle_class2_p6.h index caea234eeb..3947186874 100644 --- a/src/USER-MOFFF/angle_class2_p6.h +++ b/src/USER-MOFFF/angle_class2_p6.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(class2/p6,AngleClass2P6) - +// clang-format on #else #ifndef LMP_ANGLE_CLASS2_P6_H diff --git a/src/USER-MOFFF/improper_inversion_harmonic.h b/src/USER-MOFFF/improper_inversion_harmonic.h index cff0c14d92..2ec085c8f2 100644 --- a/src/USER-MOFFF/improper_inversion_harmonic.h +++ b/src/USER-MOFFF/improper_inversion_harmonic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(inversion/harmonic,ImproperInversionHarmonic) - +// clang-format on #else #ifndef LMP_IMPROPER_INVERSION_HARMONIC_H diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h index 7fb22094d7..5d7e58f228 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck6d/coul/gauss/dsf,PairBuck6dCoulGaussDSF) - +// clang-format on #else #ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h index c814143cc4..3f704215e5 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck6d/coul/gauss/long,PairBuck6dCoulGaussLong) - +// clang-format on #else #ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_LONG_H diff --git a/src/USER-MOLFILE/dump_molfile.h b/src/USER-MOLFILE/dump_molfile.h index f55c2f0762..fb6cecd233 100644 --- a/src/USER-MOLFILE/dump_molfile.h +++ b/src/USER-MOLFILE/dump_molfile.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(molfile,DumpMolfile) - +// clang-format on #else #ifndef LMP_DUMP_MOLFILE_H diff --git a/src/USER-MOLFILE/reader_molfile.h b/src/USER-MOLFILE/reader_molfile.h index d02f3e7986..61160dd5f1 100644 --- a/src/USER-MOLFILE/reader_molfile.h +++ b/src/USER-MOLFILE/reader_molfile.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef READER_CLASS - +// clang-format off ReaderStyle(molfile,ReaderMolfile) - +// clang-format on #else #ifndef LMP_READER_MOLFILE_H diff --git a/src/USER-OMP/angle_charmm_omp.h b/src/USER-OMP/angle_charmm_omp.h index a96d62cad4..f64790bcc7 100644 --- a/src/USER-OMP/angle_charmm_omp.h +++ b/src/USER-OMP/angle_charmm_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(charmm/omp,AngleCharmmOMP) - +// clang-format on #else #ifndef LMP_ANGLE_CHARMM_OMP_H diff --git a/src/USER-OMP/angle_class2_omp.h b/src/USER-OMP/angle_class2_omp.h index 1f06e2bf06..651e459f9d 100644 --- a/src/USER-OMP/angle_class2_omp.h +++ b/src/USER-OMP/angle_class2_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(class2/omp,AngleClass2OMP) - +// clang-format on #else #ifndef LMP_ANGLE_CLASS2_OMP_H diff --git a/src/USER-OMP/angle_cosine_delta_omp.h b/src/USER-OMP/angle_cosine_delta_omp.h index 3dbafe2682..eeb0c69ef4 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.h +++ b/src/USER-OMP/angle_cosine_delta_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/delta/omp,AngleCosineDeltaOMP) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_DELTA_OMP_H diff --git a/src/USER-OMP/angle_cosine_omp.h b/src/USER-OMP/angle_cosine_omp.h index cb7468a1f9..4d2f3dcf4d 100644 --- a/src/USER-OMP/angle_cosine_omp.h +++ b/src/USER-OMP/angle_cosine_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/omp,AngleCosineOMP) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_OMP_H diff --git a/src/USER-OMP/angle_cosine_periodic_omp.h b/src/USER-OMP/angle_cosine_periodic_omp.h index db4a683141..4a360617e8 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.h +++ b/src/USER-OMP/angle_cosine_periodic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/periodic/omp,AngleCosinePeriodicOMP) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_PERIODIC_OMP_H diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.h b/src/USER-OMP/angle_cosine_shift_exp_omp.h index 4a42872b1e..23db7f0060 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.h +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/shift/exp/omp,AngleCosineShiftExpOMP) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_SHIFT_EXP_OMP_H diff --git a/src/USER-OMP/angle_cosine_shift_omp.h b/src/USER-OMP/angle_cosine_shift_omp.h index 25b6234c52..0479f5c045 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.h +++ b/src/USER-OMP/angle_cosine_shift_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/shift/omp,AngleCosineShiftOMP) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_SHIFT_OMP_H diff --git a/src/USER-OMP/angle_cosine_squared_omp.h b/src/USER-OMP/angle_cosine_squared_omp.h index 4fcd360125..0f6c2ac0d8 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.h +++ b/src/USER-OMP/angle_cosine_squared_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/squared/omp,AngleCosineSquaredOMP) - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_SQUARED_OMP_H diff --git a/src/USER-OMP/angle_dipole_omp.h b/src/USER-OMP/angle_dipole_omp.h index b8c4067e0b..924b567437 100644 --- a/src/USER-OMP/angle_dipole_omp.h +++ b/src/USER-OMP/angle_dipole_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(dipole/omp,AngleDipoleOMP) - +// clang-format on #else #ifndef LMP_ANGLE_DIPOLE_OMP_H diff --git a/src/USER-OMP/angle_fourier_omp.h b/src/USER-OMP/angle_fourier_omp.h index b273e01207..2e14c430a6 100644 --- a/src/USER-OMP/angle_fourier_omp.h +++ b/src/USER-OMP/angle_fourier_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(fourier/omp,AngleFourierOMP) - +// clang-format on #else #ifndef LMP_ANGLE_FOURIER_OMP_H diff --git a/src/USER-OMP/angle_fourier_simple_omp.h b/src/USER-OMP/angle_fourier_simple_omp.h index 68710a8b95..266e4ec319 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.h +++ b/src/USER-OMP/angle_fourier_simple_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(fourier/simple/omp,AngleFourierSimpleOMP) - +// clang-format on #else #ifndef LMP_ANGLE_FOURIER_SIMPLE_OMP_H diff --git a/src/USER-OMP/angle_harmonic_omp.h b/src/USER-OMP/angle_harmonic_omp.h index b617a0e5b6..3293e2c625 100644 --- a/src/USER-OMP/angle_harmonic_omp.h +++ b/src/USER-OMP/angle_harmonic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(harmonic/omp,AngleHarmonicOMP) - +// clang-format on #else #ifndef LMP_ANGLE_HARMONIC_OMP_H diff --git a/src/USER-OMP/angle_quartic_omp.h b/src/USER-OMP/angle_quartic_omp.h index 7bb85d6277..dad8cc32f4 100644 --- a/src/USER-OMP/angle_quartic_omp.h +++ b/src/USER-OMP/angle_quartic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(quartic/omp,AngleQuarticOMP) - +// clang-format on #else #ifndef LMP_ANGLE_QUARTIC_OMP_H diff --git a/src/USER-OMP/angle_sdk_omp.h b/src/USER-OMP/angle_sdk_omp.h index 7bed2d6878..701345c5db 100644 --- a/src/USER-OMP/angle_sdk_omp.h +++ b/src/USER-OMP/angle_sdk_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(sdk/omp,AngleSDKOMP) - +// clang-format on #else #ifndef LMP_ANGLE_SDK_OMP_H diff --git a/src/USER-OMP/angle_table_omp.h b/src/USER-OMP/angle_table_omp.h index 84d5ded7d9..07aa4364b9 100644 --- a/src/USER-OMP/angle_table_omp.h +++ b/src/USER-OMP/angle_table_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(table/omp,AngleTableOMP) - +// clang-format on #else #ifndef LMP_ANGLE_TABLE_OMP_H diff --git a/src/USER-OMP/bond_class2_omp.h b/src/USER-OMP/bond_class2_omp.h index e65d5006dd..861950efdb 100644 --- a/src/USER-OMP/bond_class2_omp.h +++ b/src/USER-OMP/bond_class2_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(class2/omp,BondClass2OMP) - +// clang-format on #else #ifndef LMP_BOND_CLASS2_OMP_H diff --git a/src/USER-OMP/bond_fene_expand_omp.h b/src/USER-OMP/bond_fene_expand_omp.h index 4323dea61e..4bee237a47 100644 --- a/src/USER-OMP/bond_fene_expand_omp.h +++ b/src/USER-OMP/bond_fene_expand_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(fene/expand/omp,BondFENEExpandOMP) - +// clang-format on #else #ifndef LMP_BOND_FENE_EXPAND_OMP_H diff --git a/src/USER-OMP/bond_fene_omp.h b/src/USER-OMP/bond_fene_omp.h index 432321db9b..3f697e5fec 100644 --- a/src/USER-OMP/bond_fene_omp.h +++ b/src/USER-OMP/bond_fene_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(fene/omp,BondFENEOMP) - +// clang-format on #else #ifndef LMP_BOND_FENE_OMP_H diff --git a/src/USER-OMP/bond_gromos_omp.h b/src/USER-OMP/bond_gromos_omp.h index be7280d279..d41f77c012 100644 --- a/src/USER-OMP/bond_gromos_omp.h +++ b/src/USER-OMP/bond_gromos_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(gromos/omp,BondGromosOMP) - +// clang-format on #else #ifndef LMP_BOND_GROMOS_OMP_H diff --git a/src/USER-OMP/bond_harmonic_omp.h b/src/USER-OMP/bond_harmonic_omp.h index 77fa490e5f..20f6df0e1c 100644 --- a/src/USER-OMP/bond_harmonic_omp.h +++ b/src/USER-OMP/bond_harmonic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(harmonic/omp,BondHarmonicOMP) - +// clang-format on #else #ifndef LMP_BOND_HARMONIC_OMP_H diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.h b/src/USER-OMP/bond_harmonic_shift_cut_omp.h index 2220b683fc..3ebd452a79 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.h +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(harmonic/shift/cut/omp,BondHarmonicShiftCutOMP) - +// clang-format on #else #ifndef LMP_BOND_HARMONIC_SHIFT_CUT_OMP_H diff --git a/src/USER-OMP/bond_harmonic_shift_omp.h b/src/USER-OMP/bond_harmonic_shift_omp.h index e614ebfbc0..f38097ff00 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.h +++ b/src/USER-OMP/bond_harmonic_shift_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(harmonic/shift/omp,BondHarmonicShiftOMP) - +// clang-format on #else #ifndef LMP_BOND_HARMONIC_SHIFT_OMP_H diff --git a/src/USER-OMP/bond_morse_omp.h b/src/USER-OMP/bond_morse_omp.h index ac90359c7e..97c9ed7b2d 100644 --- a/src/USER-OMP/bond_morse_omp.h +++ b/src/USER-OMP/bond_morse_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(morse/omp,BondMorseOMP) - +// clang-format on #else #ifndef LMP_BOND_MORSE_OMP_H diff --git a/src/USER-OMP/bond_nonlinear_omp.h b/src/USER-OMP/bond_nonlinear_omp.h index 0f27990729..ad4ed3c46a 100644 --- a/src/USER-OMP/bond_nonlinear_omp.h +++ b/src/USER-OMP/bond_nonlinear_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(nonlinear/omp,BondNonlinearOMP) - +// clang-format on #else #ifndef LMP_BOND_NONLINEAR_OMP_H diff --git a/src/USER-OMP/bond_quartic_omp.h b/src/USER-OMP/bond_quartic_omp.h index 2d538b5a7b..30eb737bf4 100644 --- a/src/USER-OMP/bond_quartic_omp.h +++ b/src/USER-OMP/bond_quartic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(quartic/omp,BondQuarticOMP) - +// clang-format on #else #ifndef LMP_BOND_QUARTIC_OMP_H diff --git a/src/USER-OMP/bond_table_omp.h b/src/USER-OMP/bond_table_omp.h index 4c9e7dc29f..596b5d76b5 100644 --- a/src/USER-OMP/bond_table_omp.h +++ b/src/USER-OMP/bond_table_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(table/omp,BondTableOMP) - +// clang-format on #else #ifndef LMP_BOND_TABLE_OMP_H diff --git a/src/USER-OMP/dihedral_charmm_omp.h b/src/USER-OMP/dihedral_charmm_omp.h index 0164a00083..686b127922 100644 --- a/src/USER-OMP/dihedral_charmm_omp.h +++ b/src/USER-OMP/dihedral_charmm_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(charmm/omp,DihedralCharmmOMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_CHARMM_OMP_H diff --git a/src/USER-OMP/dihedral_class2_omp.h b/src/USER-OMP/dihedral_class2_omp.h index 5f332ec372..281613429d 100644 --- a/src/USER-OMP/dihedral_class2_omp.h +++ b/src/USER-OMP/dihedral_class2_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(class2/omp,DihedralClass2OMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_CLASS2_OMP_H diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h b/src/USER-OMP/dihedral_cosine_shift_exp_omp.h index 226a23c99f..86df4ae736 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h +++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(cosine/shift/exp/omp,DihedralCosineShiftExpOMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_COSINE_SHIFT_EXP_OMP_H diff --git a/src/USER-OMP/dihedral_fourier_omp.h b/src/USER-OMP/dihedral_fourier_omp.h index 34d1a1ca53..717cb32ac5 100644 --- a/src/USER-OMP/dihedral_fourier_omp.h +++ b/src/USER-OMP/dihedral_fourier_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(fourier/omp,DihedralFourierOMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_FOURIER_OMP_H diff --git a/src/USER-OMP/dihedral_harmonic_omp.h b/src/USER-OMP/dihedral_harmonic_omp.h index 7b8390352f..2e09291036 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.h +++ b/src/USER-OMP/dihedral_harmonic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(harmonic/omp,DihedralHarmonicOMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_HARMONIC_OMP_H diff --git a/src/USER-OMP/dihedral_helix_omp.h b/src/USER-OMP/dihedral_helix_omp.h index 589971eed2..77f6bb1adc 100644 --- a/src/USER-OMP/dihedral_helix_omp.h +++ b/src/USER-OMP/dihedral_helix_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(helix/omp,DihedralHelixOMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_HELIX_OMP_H diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.h b/src/USER-OMP/dihedral_multi_harmonic_omp.h index d4893c336c..5bb5e16380 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.h +++ b/src/USER-OMP/dihedral_multi_harmonic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(multi/harmonic/omp,DihedralMultiHarmonicOMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_MULTI_HARMONIC_OMP_H diff --git a/src/USER-OMP/dihedral_nharmonic_omp.h b/src/USER-OMP/dihedral_nharmonic_omp.h index 74c2d031cf..7046b94a25 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.h +++ b/src/USER-OMP/dihedral_nharmonic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(nharmonic/omp,DihedralNHarmonicOMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_NHARMONIC_OMP_H diff --git a/src/USER-OMP/dihedral_opls_omp.h b/src/USER-OMP/dihedral_opls_omp.h index 4ac8efeb50..f79a4554be 100644 --- a/src/USER-OMP/dihedral_opls_omp.h +++ b/src/USER-OMP/dihedral_opls_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(opls/omp,DihedralOPLSOMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_OPLS_OMP_H diff --git a/src/USER-OMP/dihedral_quadratic_omp.h b/src/USER-OMP/dihedral_quadratic_omp.h index 73420ed7d2..587921db97 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.h +++ b/src/USER-OMP/dihedral_quadratic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(quadratic/omp,DihedralQuadraticOMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_QUADRATIC_OMP_H diff --git a/src/USER-OMP/dihedral_table_omp.h b/src/USER-OMP/dihedral_table_omp.h index 5c66e0f1c5..bf20e8791a 100644 --- a/src/USER-OMP/dihedral_table_omp.h +++ b/src/USER-OMP/dihedral_table_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(table/omp,DihedralTableOMP) - +// clang-format on #else #ifndef LMP_DIHEDRAL_TABLE_OMP_H diff --git a/src/USER-OMP/ewald_omp.h b/src/USER-OMP/ewald_omp.h index 1dcba93921..e9b07cbb8e 100644 --- a/src/USER-OMP/ewald_omp.h +++ b/src/USER-OMP/ewald_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(ewald/omp,EwaldOMP) - +// clang-format on #else #ifndef LMP_EWALD_OMP_H diff --git a/src/USER-OMP/fix_gravity_omp.h b/src/USER-OMP/fix_gravity_omp.h index d7a4db1211..13f321fcb8 100644 --- a/src/USER-OMP/fix_gravity_omp.h +++ b/src/USER-OMP/fix_gravity_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(gravity/omp,FixGravityOMP) - +// clang-format on #else #ifndef LMP_FIX_GRAVITY_OMP_H diff --git a/src/USER-OMP/fix_neigh_history_omp.h b/src/USER-OMP/fix_neigh_history_omp.h index 2bdb1b8dd1..3ad24ee71b 100644 --- a/src/USER-OMP/fix_neigh_history_omp.h +++ b/src/USER-OMP/fix_neigh_history_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(NEIGH_HISTORY/omp,FixNeighHistoryOMP) - +// clang-format on #else #ifndef LMP_FIX_NEIGH_HISTORY_OMP_H diff --git a/src/USER-OMP/fix_nph_asphere_omp.h b/src/USER-OMP/fix_nph_asphere_omp.h index 874b15ff36..e18c2e8540 100644 --- a/src/USER-OMP/fix_nph_asphere_omp.h +++ b/src/USER-OMP/fix_nph_asphere_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nph/asphere/omp,FixNPHAsphereOMP) - +// clang-format on #else #ifndef LMP_FIX_NPH_ASPHERE_OMP_H diff --git a/src/USER-OMP/fix_nph_omp.h b/src/USER-OMP/fix_nph_omp.h index 3522ae831f..20c1d5d69f 100644 --- a/src/USER-OMP/fix_nph_omp.h +++ b/src/USER-OMP/fix_nph_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nph/omp,FixNPHOMP) - +// clang-format on #else #ifndef LMP_FIX_NPH_OMP_H diff --git a/src/USER-OMP/fix_nph_sphere_omp.h b/src/USER-OMP/fix_nph_sphere_omp.h index d3ada129c4..8bef158c5e 100644 --- a/src/USER-OMP/fix_nph_sphere_omp.h +++ b/src/USER-OMP/fix_nph_sphere_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nph/sphere/omp,FixNPHSphereOMP) - +// clang-format on #else #ifndef LMP_FIX_NPH_SPHERE_OMP_H diff --git a/src/USER-OMP/fix_npt_asphere_omp.h b/src/USER-OMP/fix_npt_asphere_omp.h index ca88944f2f..988f5d99ae 100644 --- a/src/USER-OMP/fix_npt_asphere_omp.h +++ b/src/USER-OMP/fix_npt_asphere_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/asphere/omp,FixNPTAsphereOMP) - +// clang-format on #else #ifndef LMP_FIX_NPT_ASPHERE_OMP_H diff --git a/src/USER-OMP/fix_npt_omp.h b/src/USER-OMP/fix_npt_omp.h index 45a81282f1..5f2c6e3246 100644 --- a/src/USER-OMP/fix_npt_omp.h +++ b/src/USER-OMP/fix_npt_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/omp,FixNPTOMP) - +// clang-format on #else #ifndef LMP_FIX_NPT_OMP_H diff --git a/src/USER-OMP/fix_npt_sphere_omp.h b/src/USER-OMP/fix_npt_sphere_omp.h index 790e166993..963e9880c2 100644 --- a/src/USER-OMP/fix_npt_sphere_omp.h +++ b/src/USER-OMP/fix_npt_sphere_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/sphere/omp,FixNPTSphereOMP) - +// clang-format on #else #ifndef LMP_FIX_NPT_SPHERE_OMP_H diff --git a/src/USER-OMP/fix_nve_omp.h b/src/USER-OMP/fix_nve_omp.h index 6be58073b5..32bb31a7de 100644 --- a/src/USER-OMP/fix_nve_omp.h +++ b/src/USER-OMP/fix_nve_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/omp,FixNVEOMP) - +// clang-format on #else #ifndef LMP_FIX_NVE_OMP_H diff --git a/src/USER-OMP/fix_nve_sphere_omp.h b/src/USER-OMP/fix_nve_sphere_omp.h index a8454f7187..31b05e9c38 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.h +++ b/src/USER-OMP/fix_nve_sphere_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/sphere/omp,FixNVESphereOMP) - +// clang-format on #else #ifndef LMP_FIX_NVE_SPHERE_OMP_H diff --git a/src/USER-OMP/fix_nvt_asphere_omp.h b/src/USER-OMP/fix_nvt_asphere_omp.h index 55a36b2096..86a062272f 100644 --- a/src/USER-OMP/fix_nvt_asphere_omp.h +++ b/src/USER-OMP/fix_nvt_asphere_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/asphere/omp,FixNVTAsphereOMP) - +// clang-format on #else #ifndef LMP_FIX_NVT_ASPHERE_OMP_H diff --git a/src/USER-OMP/fix_nvt_omp.h b/src/USER-OMP/fix_nvt_omp.h index f931419459..54d41a3d24 100644 --- a/src/USER-OMP/fix_nvt_omp.h +++ b/src/USER-OMP/fix_nvt_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/omp,FixNVTOMP) - +// clang-format on #else #ifndef LMP_FIX_NVT_OMP_H diff --git a/src/USER-OMP/fix_nvt_sllod_omp.h b/src/USER-OMP/fix_nvt_sllod_omp.h index 223e9fa2fc..f768b84e66 100644 --- a/src/USER-OMP/fix_nvt_sllod_omp.h +++ b/src/USER-OMP/fix_nvt_sllod_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/sllod/omp,FixNVTSllodOMP) - +// clang-format on #else #ifndef LMP_FIX_NVT_SLLOD_OMP_H diff --git a/src/USER-OMP/fix_nvt_sphere_omp.h b/src/USER-OMP/fix_nvt_sphere_omp.h index eb42ef1f8c..57c3a9b3e3 100644 --- a/src/USER-OMP/fix_nvt_sphere_omp.h +++ b/src/USER-OMP/fix_nvt_sphere_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/sphere/omp,FixNVTSphereOMP) - +// clang-format on #else #ifndef LMP_FIX_NVT_SPHERE_OMP_H diff --git a/src/USER-OMP/fix_omp.h b/src/USER-OMP/fix_omp.h index 3f8ea27ae9..be056f396e 100644 --- a/src/USER-OMP/fix_omp.h +++ b/src/USER-OMP/fix_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(OMP,FixOMP) - +// clang-format on #else #ifndef LMP_FIX_OMP_H diff --git a/src/USER-OMP/fix_peri_neigh_omp.h b/src/USER-OMP/fix_peri_neigh_omp.h index d0c144beb7..4b511295bf 100644 --- a/src/USER-OMP/fix_peri_neigh_omp.h +++ b/src/USER-OMP/fix_peri_neigh_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(PERI_NEIGH_OMP,FixPeriNeighOMP) - +// clang-format on #else #ifndef LMP_FIX_PERI_NEIGH_OMP_H diff --git a/src/USER-OMP/fix_qeq_comb_omp.h b/src/USER-OMP/fix_qeq_comb_omp.h index 707ce146c1..ccedccc826 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.h +++ b/src/USER-OMP/fix_qeq_comb_omp.h @@ -7,9 +7,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qeq/comb/omp,FixQEQCombOMP) - +// clang-format on #else #ifndef LMP_FIX_QEQ_COMB_OMP_H diff --git a/src/USER-OMP/fix_qeq_reax_omp.h b/src/USER-OMP/fix_qeq_reax_omp.h index 323b1bdb09..f503ef63ab 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.h +++ b/src/USER-OMP/fix_qeq_reax_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qeq/reax/omp,FixQEqReaxOMP) - +// clang-format on #else #ifndef LMP_FIX_QEQ_REAX_OMP_H diff --git a/src/USER-OMP/fix_rigid_nph_omp.h b/src/USER-OMP/fix_rigid_nph_omp.h index 25f8cbe4f2..e7aa394b80 100644 --- a/src/USER-OMP/fix_rigid_nph_omp.h +++ b/src/USER-OMP/fix_rigid_nph_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/nph/omp,FixRigidNPHOMP) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NPH_OMP_H diff --git a/src/USER-OMP/fix_rigid_npt_omp.h b/src/USER-OMP/fix_rigid_npt_omp.h index c68371cb87..c172f168c8 100644 --- a/src/USER-OMP/fix_rigid_npt_omp.h +++ b/src/USER-OMP/fix_rigid_npt_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/npt/omp,FixRigidNPTOMP) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NPT_OMP_H diff --git a/src/USER-OMP/fix_rigid_nve_omp.h b/src/USER-OMP/fix_rigid_nve_omp.h index 3f5f21ed7a..390d95faae 100644 --- a/src/USER-OMP/fix_rigid_nve_omp.h +++ b/src/USER-OMP/fix_rigid_nve_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/nve/omp,FixRigidNVEOMP) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NVE_OMP_H diff --git a/src/USER-OMP/fix_rigid_nvt_omp.h b/src/USER-OMP/fix_rigid_nvt_omp.h index e6db85573c..5df6d837a2 100644 --- a/src/USER-OMP/fix_rigid_nvt_omp.h +++ b/src/USER-OMP/fix_rigid_nvt_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/nvt/omp,FixRigidNVTOMP) - +// clang-format on #else #ifndef LMP_FIX_RIGID_NVT_OMP_H diff --git a/src/USER-OMP/fix_rigid_omp.h b/src/USER-OMP/fix_rigid_omp.h index 40810bd04c..b3739b9bc0 100644 --- a/src/USER-OMP/fix_rigid_omp.h +++ b/src/USER-OMP/fix_rigid_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/omp,FixRigidOMP) - +// clang-format on #else #ifndef LMP_FIX_RIGID_OMP_H diff --git a/src/USER-OMP/fix_rigid_small_omp.h b/src/USER-OMP/fix_rigid_small_omp.h index dbb9e50421..98ebb40eb8 100644 --- a/src/USER-OMP/fix_rigid_small_omp.h +++ b/src/USER-OMP/fix_rigid_small_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/small/omp,FixRigidSmallOMP) - +// clang-format on #else #ifndef LMP_FIX_RIGID_SMALL_OMP_H diff --git a/src/USER-OMP/improper_class2_omp.h b/src/USER-OMP/improper_class2_omp.h index f8f7e7b9f1..b35df9a6b7 100644 --- a/src/USER-OMP/improper_class2_omp.h +++ b/src/USER-OMP/improper_class2_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(class2/omp,ImproperClass2OMP) - +// clang-format on #else #ifndef LMP_IMPROPER_CLASS2_OMP_H diff --git a/src/USER-OMP/improper_cossq_omp.h b/src/USER-OMP/improper_cossq_omp.h index 929731f445..4643fbed11 100644 --- a/src/USER-OMP/improper_cossq_omp.h +++ b/src/USER-OMP/improper_cossq_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(cossq/omp,ImproperCossqOMP) - +// clang-format on #else #ifndef LMP_IMPROPER_COSSQ_OMP_H diff --git a/src/USER-OMP/improper_cvff_omp.h b/src/USER-OMP/improper_cvff_omp.h index 14f5bd7b7d..4916ee5f63 100644 --- a/src/USER-OMP/improper_cvff_omp.h +++ b/src/USER-OMP/improper_cvff_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(cvff/omp,ImproperCvffOMP) - +// clang-format on #else #ifndef LMP_IMPROPER_CVFF_OMP_H diff --git a/src/USER-OMP/improper_fourier_omp.h b/src/USER-OMP/improper_fourier_omp.h index b30694c424..765a34d1a2 100644 --- a/src/USER-OMP/improper_fourier_omp.h +++ b/src/USER-OMP/improper_fourier_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(fourier/omp,ImproperFourierOMP) - +// clang-format on #else #ifndef LMP_IMPROPER_FOURIER_OMP_H diff --git a/src/USER-OMP/improper_harmonic_omp.h b/src/USER-OMP/improper_harmonic_omp.h index 4a8000af53..bfced05255 100644 --- a/src/USER-OMP/improper_harmonic_omp.h +++ b/src/USER-OMP/improper_harmonic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(harmonic/omp,ImproperHarmonicOMP) - +// clang-format on #else #ifndef LMP_IMPROPER_HARMONIC_OMP_H diff --git a/src/USER-OMP/improper_ring_omp.h b/src/USER-OMP/improper_ring_omp.h index 4378b8933e..64c9105519 100644 --- a/src/USER-OMP/improper_ring_omp.h +++ b/src/USER-OMP/improper_ring_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(ring/omp,ImproperRingOMP) - +// clang-format on #else #ifndef LMP_IMPROPER_RING_OMP_H diff --git a/src/USER-OMP/improper_umbrella_omp.h b/src/USER-OMP/improper_umbrella_omp.h index 190ea0ac72..71b95d861f 100644 --- a/src/USER-OMP/improper_umbrella_omp.h +++ b/src/USER-OMP/improper_umbrella_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(umbrella/omp,ImproperUmbrellaOMP) - +// clang-format on #else #ifndef LMP_IMPROPER_UMBRELLA_OMP_H diff --git a/src/USER-OMP/msm_cg_omp.h b/src/USER-OMP/msm_cg_omp.h index c6ece318ca..6226655114 100644 --- a/src/USER-OMP/msm_cg_omp.h +++ b/src/USER-OMP/msm_cg_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(msm/cg/omp,MSMCGOMP) - +// clang-format on #else #ifndef LMP_MSM_CG_OMP_H diff --git a/src/USER-OMP/msm_omp.h b/src/USER-OMP/msm_omp.h index 88cb16c157..2ec7468a36 100644 --- a/src/USER-OMP/msm_omp.h +++ b/src/USER-OMP/msm_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(msm/omp,MSMOMP) - +// clang-format on #else #ifndef LMP_MSM_OMP_H diff --git a/src/USER-OMP/pair_adp_omp.h b/src/USER-OMP/pair_adp_omp.h index de40ee2d5d..aaddcaee71 100644 --- a/src/USER-OMP/pair_adp_omp.h +++ b/src/USER-OMP/pair_adp_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(adp/omp,PairADPOMP) - +// clang-format on #else #ifndef LMP_PAIR_ADP_OMP_H diff --git a/src/USER-OMP/pair_agni_omp.h b/src/USER-OMP/pair_agni_omp.h index 506916467f..d48323400c 100644 --- a/src/USER-OMP/pair_agni_omp.h +++ b/src/USER-OMP/pair_agni_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(agni/omp,PairAGNIOMP) - +// clang-format on #else #ifndef LMP_PAIR_AGNI_OMP_H diff --git a/src/USER-OMP/pair_airebo_morse_omp.h b/src/USER-OMP/pair_airebo_morse_omp.h index 748ce991fa..494614e363 100644 --- a/src/USER-OMP/pair_airebo_morse_omp.h +++ b/src/USER-OMP/pair_airebo_morse_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(airebo/morse/omp,PairAIREBOMorseOMP) - +// clang-format on #else #ifndef LMP_PAIR_AIREBO_MORSE_OMP_H diff --git a/src/USER-OMP/pair_airebo_omp.h b/src/USER-OMP/pair_airebo_omp.h index 75b86dae85..2e9de68d8f 100644 --- a/src/USER-OMP/pair_airebo_omp.h +++ b/src/USER-OMP/pair_airebo_omp.h @@ -11,9 +11,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(airebo/omp,PairAIREBOOMP) - +// clang-format on #else #ifndef LMP_PAIR_AIREBO_OMP_H diff --git a/src/USER-OMP/pair_beck_omp.h b/src/USER-OMP/pair_beck_omp.h index f1166c7c46..e2b5779f5c 100644 --- a/src/USER-OMP/pair_beck_omp.h +++ b/src/USER-OMP/pair_beck_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(beck/omp,PairBeckOMP) - +// clang-format on #else #ifndef LMP_PAIR_BECK_OMP_H diff --git a/src/USER-OMP/pair_born_coul_long_omp.h b/src/USER-OMP/pair_born_coul_long_omp.h index 403cc09658..3bd2430ace 100644 --- a/src/USER-OMP/pair_born_coul_long_omp.h +++ b/src/USER-OMP/pair_born_coul_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/long/omp,PairBornCoulLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_LONG_OMP_H diff --git a/src/USER-OMP/pair_born_coul_msm_omp.h b/src/USER-OMP/pair_born_coul_msm_omp.h index 96262de856..aa071952f3 100644 --- a/src/USER-OMP/pair_born_coul_msm_omp.h +++ b/src/USER-OMP/pair_born_coul_msm_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/msm/omp,PairBornCoulMSMOMP) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_MSM_OMP_H diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.h b/src/USER-OMP/pair_born_coul_wolf_omp.h index e7e8194383..b121c19c13 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.h +++ b/src/USER-OMP/pair_born_coul_wolf_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/wolf/omp,PairBornCoulWolfOMP) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_WOLF_OMP_H diff --git a/src/USER-OMP/pair_born_omp.h b/src/USER-OMP/pair_born_omp.h index e153178547..07a2402dbb 100644 --- a/src/USER-OMP/pair_born_omp.h +++ b/src/USER-OMP/pair_born_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/omp,PairBornOMP) - +// clang-format on #else #ifndef LMP_PAIR_BORN_OMP_H diff --git a/src/USER-OMP/pair_brownian_omp.h b/src/USER-OMP/pair_brownian_omp.h index 04c5185384..2731bb5df9 100644 --- a/src/USER-OMP/pair_brownian_omp.h +++ b/src/USER-OMP/pair_brownian_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(brownian/omp,PairBrownianOMP) - +// clang-format on #else #ifndef LMP_PAIR_BROWNIAN_OMP_H diff --git a/src/USER-OMP/pair_brownian_poly_omp.h b/src/USER-OMP/pair_brownian_poly_omp.h index 2e2fb2148e..87aeb87a97 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.h +++ b/src/USER-OMP/pair_brownian_poly_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(brownian/poly/omp,PairBrownianPolyOMP) - +// clang-format on #else #ifndef LMP_PAIR_BROWNIAN_POLY_OMP_H diff --git a/src/USER-OMP/pair_buck_coul_cut_omp.h b/src/USER-OMP/pair_buck_coul_cut_omp.h index eb3205d09b..130aec50db 100644 --- a/src/USER-OMP/pair_buck_coul_cut_omp.h +++ b/src/USER-OMP/pair_buck_coul_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/cut/omp,PairBuckCoulCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_CUT_OMP_H diff --git a/src/USER-OMP/pair_buck_coul_long_omp.h b/src/USER-OMP/pair_buck_coul_long_omp.h index 6792064aac..c5ba4c4cf1 100644 --- a/src/USER-OMP/pair_buck_coul_long_omp.h +++ b/src/USER-OMP/pair_buck_coul_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/long/omp,PairBuckCoulLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_LONG_OMP_H diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.h b/src/USER-OMP/pair_buck_coul_msm_omp.h index 56a89b8a23..3050bdf910 100644 --- a/src/USER-OMP/pair_buck_coul_msm_omp.h +++ b/src/USER-OMP/pair_buck_coul_msm_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/msm/omp,PairBuckCoulMSMOMP) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_MSM_OMP_H diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.h b/src/USER-OMP/pair_buck_long_coul_long_omp.h index 7359bb0630..06d643c964 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.h +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/long/coul/long/omp,PairBuckLongCoulLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_LONG_COUL_LONG_OMP_H diff --git a/src/USER-OMP/pair_buck_omp.h b/src/USER-OMP/pair_buck_omp.h index 77c01bbc75..c8a3503740 100644 --- a/src/USER-OMP/pair_buck_omp.h +++ b/src/USER-OMP/pair_buck_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/omp,PairBuckOMP) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_OMP_H diff --git a/src/USER-OMP/pair_colloid_omp.h b/src/USER-OMP/pair_colloid_omp.h index bd35d153c9..299b199bb7 100644 --- a/src/USER-OMP/pair_colloid_omp.h +++ b/src/USER-OMP/pair_colloid_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(colloid/omp,PairColloidOMP) - +// clang-format on #else #ifndef LMP_PAIR_COLLOID_OMP_H diff --git a/src/USER-OMP/pair_comb_omp.h b/src/USER-OMP/pair_comb_omp.h index ebd5ed0a97..a3f6c98a5b 100644 --- a/src/USER-OMP/pair_comb_omp.h +++ b/src/USER-OMP/pair_comb_omp.h @@ -11,9 +11,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(comb/omp,PairCombOMP) - +// clang-format on #else #ifndef LMP_PAIR_COMB_OMP_H diff --git a/src/USER-OMP/pair_coul_cut_global_omp.h b/src/USER-OMP/pair_coul_cut_global_omp.h index 7662dbbc9f..29b003a51f 100644 --- a/src/USER-OMP/pair_coul_cut_global_omp.h +++ b/src/USER-OMP/pair_coul_cut_global_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/cut/global/omp,PairCoulCutGlobalOMP) - +// clang-format on #else #ifndef LMP_PAIR_COUL_CUT_GLOBAL_OMP_H diff --git a/src/USER-OMP/pair_coul_cut_omp.h b/src/USER-OMP/pair_coul_cut_omp.h index 6708b3ff8c..4dec20d87c 100644 --- a/src/USER-OMP/pair_coul_cut_omp.h +++ b/src/USER-OMP/pair_coul_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/cut/omp,PairCoulCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_COUL_CUT_OMP_H diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.h b/src/USER-OMP/pair_coul_cut_soft_omp.h index 2c806170c0..54b0a55f2d 100644 --- a/src/USER-OMP/pair_coul_cut_soft_omp.h +++ b/src/USER-OMP/pair_coul_cut_soft_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/cut/soft/omp,PairCoulCutSoftOMP) - +// clang-format on #else #ifndef LMP_PAIR_COUL_CUT_SOFT_OMP_H diff --git a/src/USER-OMP/pair_coul_debye_omp.h b/src/USER-OMP/pair_coul_debye_omp.h index 669e13b6a7..1604afd69e 100644 --- a/src/USER-OMP/pair_coul_debye_omp.h +++ b/src/USER-OMP/pair_coul_debye_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/debye/omp,PairCoulDebyeOMP) - +// clang-format on #else #ifndef LMP_PAIR_COUL_DEBYE_OMP_H diff --git a/src/USER-OMP/pair_coul_diel_omp.h b/src/USER-OMP/pair_coul_diel_omp.h index 53ab03d0e0..cfaa00fa46 100644 --- a/src/USER-OMP/pair_coul_diel_omp.h +++ b/src/USER-OMP/pair_coul_diel_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/diel/omp,PairCoulDielOMP) - +// clang-format on #else #ifndef LMP_PAIR_COUL_DIEL_OMP_H diff --git a/src/USER-OMP/pair_coul_dsf_omp.h b/src/USER-OMP/pair_coul_dsf_omp.h index 99b34ac6d3..4454213347 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.h +++ b/src/USER-OMP/pair_coul_dsf_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/dsf/omp,PairCoulDSFOMP) - +// clang-format on #else #ifndef LMP_PAIR_COUL_DSF_OMP_H diff --git a/src/USER-OMP/pair_coul_long_omp.h b/src/USER-OMP/pair_coul_long_omp.h index 7f0f08eca3..aa595ed0fb 100644 --- a/src/USER-OMP/pair_coul_long_omp.h +++ b/src/USER-OMP/pair_coul_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/long/omp,PairCoulLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_COUL_LONG_OMP_H diff --git a/src/USER-OMP/pair_coul_long_soft_omp.h b/src/USER-OMP/pair_coul_long_soft_omp.h index 07ae676805..43a4286e02 100644 --- a/src/USER-OMP/pair_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_coul_long_soft_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/long/soft/omp,PairCoulLongSoftOMP) - +// clang-format on #else #ifndef LMP_PAIR_COUL_LONG_SOFT_OMP_H diff --git a/src/USER-OMP/pair_coul_msm_omp.h b/src/USER-OMP/pair_coul_msm_omp.h index acd369820e..90ad216770 100644 --- a/src/USER-OMP/pair_coul_msm_omp.h +++ b/src/USER-OMP/pair_coul_msm_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/msm/omp,PairCoulMSMOMP) - +// clang-format on #else #ifndef LMP_PAIR_COUL_MSM_OMP_H diff --git a/src/USER-OMP/pair_coul_wolf_omp.h b/src/USER-OMP/pair_coul_wolf_omp.h index 2d5508eca4..8b30f7df38 100644 --- a/src/USER-OMP/pair_coul_wolf_omp.h +++ b/src/USER-OMP/pair_coul_wolf_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/wolf/omp,PairCoulWolfOMP) - +// clang-format on #else #ifndef LMP_PAIR_COUL_WOLF_OMP_H diff --git a/src/USER-OMP/pair_dpd_omp.h b/src/USER-OMP/pair_dpd_omp.h index d39189eeec..d7891bc227 100644 --- a/src/USER-OMP/pair_dpd_omp.h +++ b/src/USER-OMP/pair_dpd_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dpd/omp,PairDPDOMP) - +// clang-format on #else #ifndef LMP_PAIR_DPD_OMP_H diff --git a/src/USER-OMP/pair_dpd_tstat_omp.h b/src/USER-OMP/pair_dpd_tstat_omp.h index 5bea953378..0ae0130edb 100644 --- a/src/USER-OMP/pair_dpd_tstat_omp.h +++ b/src/USER-OMP/pair_dpd_tstat_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dpd/tstat/omp,PairDPDTstatOMP) - +// clang-format on #else #ifndef LMP_PAIR_DPD_TSTAT_OMP_H diff --git a/src/USER-OMP/pair_eam_alloy_omp.h b/src/USER-OMP/pair_eam_alloy_omp.h index 282c94878c..fec0b88411 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.h +++ b/src/USER-OMP/pair_eam_alloy_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/alloy/omp,PairEAMAlloyOMP) - +// clang-format on #else #ifndef LMP_PAIR_EAM_ALLOY_OMP_H diff --git a/src/USER-OMP/pair_eam_fs_omp.h b/src/USER-OMP/pair_eam_fs_omp.h index 5560c113dd..4315065c8f 100644 --- a/src/USER-OMP/pair_eam_fs_omp.h +++ b/src/USER-OMP/pair_eam_fs_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/fs/omp,PairEAMFSOMP) - +// clang-format on #else #ifndef LMP_PAIR_EAM_FS_OMP_H diff --git a/src/USER-OMP/pair_eam_omp.h b/src/USER-OMP/pair_eam_omp.h index 46630a82c9..b42b002eb3 100644 --- a/src/USER-OMP/pair_eam_omp.h +++ b/src/USER-OMP/pair_eam_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eam/omp,PairEAMOMP) - +// clang-format on #else #ifndef LMP_PAIR_EAM_OMP_H diff --git a/src/USER-OMP/pair_edip_omp.h b/src/USER-OMP/pair_edip_omp.h index 512c0d33af..c0a19a965c 100644 --- a/src/USER-OMP/pair_edip_omp.h +++ b/src/USER-OMP/pair_edip_omp.h @@ -11,9 +11,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(edip/omp,PairEDIPOMP) - +// clang-format on #else #ifndef LMP_PAIR_EDIP_OMP_H diff --git a/src/USER-OMP/pair_eim_omp.h b/src/USER-OMP/pair_eim_omp.h index 737ac53cb7..50ee9e02b8 100644 --- a/src/USER-OMP/pair_eim_omp.h +++ b/src/USER-OMP/pair_eim_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(eim/omp,PairEIMOMP) - +// clang-format on #else #ifndef LMP_PAIR_EIM_OMP_H diff --git a/src/USER-OMP/pair_gauss_cut_omp.h b/src/USER-OMP/pair_gauss_cut_omp.h index 7bf96f4530..41951fc072 100644 --- a/src/USER-OMP/pair_gauss_cut_omp.h +++ b/src/USER-OMP/pair_gauss_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gauss/cut/omp,PairGaussCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_GAUSS_CUT_OMP_H diff --git a/src/USER-OMP/pair_gauss_omp.h b/src/USER-OMP/pair_gauss_omp.h index 0b60e7f019..9f14fee3a5 100644 --- a/src/USER-OMP/pair_gauss_omp.h +++ b/src/USER-OMP/pair_gauss_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gauss/omp,PairGaussOMP) - +// clang-format on #else #ifndef LMP_PAIR_GAUSS_OMP_H diff --git a/src/USER-OMP/pair_gayberne_omp.h b/src/USER-OMP/pair_gayberne_omp.h index ef6dfb1d8c..d204656a6d 100644 --- a/src/USER-OMP/pair_gayberne_omp.h +++ b/src/USER-OMP/pair_gayberne_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gayberne/omp,PairGayBerneOMP) - +// clang-format on #else #ifndef LMP_PAIR_GAYBERNE_OMP_H diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.h b/src/USER-OMP/pair_gran_hertz_history_omp.h index dd3dd62114..696bbddbed 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.h +++ b/src/USER-OMP/pair_gran_hertz_history_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gran/hertz/history/omp,PairGranHertzHistoryOMP) - +// clang-format on #else #ifndef LMP_PAIR_GRAN_HERTZ_HISTORY_OMP_H diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.h b/src/USER-OMP/pair_gran_hooke_history_omp.h index 9b114c3c1e..d2235a0ba2 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.h +++ b/src/USER-OMP/pair_gran_hooke_history_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gran/hooke/history/omp,PairGranHookeHistoryOMP) - +// clang-format on #else #ifndef LMP_PAIR_GRAN_HOOKE_HISTORY_OMP_H diff --git a/src/USER-OMP/pair_gran_hooke_omp.h b/src/USER-OMP/pair_gran_hooke_omp.h index 6210314004..5e5ebbb328 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.h +++ b/src/USER-OMP/pair_gran_hooke_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gran/hooke/omp,PairGranHookeOMP) - +// clang-format on #else #ifndef LMP_PAIR_GRAN_HOOKE_OMP_H diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h b/src/USER-OMP/pair_hbond_dreiding_lj_omp.h index 47e73dd889..5e3e0ff966 100644 --- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h +++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(hbond/dreiding/lj/omp,PairHbondDreidingLJOMP) - +// clang-format on #else #ifndef LMP_PAIR_HBOND_DREIDING_LJ_OMP_H diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h b/src/USER-OMP/pair_hbond_dreiding_morse_omp.h index 5db8419de5..ff13cf04f4 100644 --- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h +++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(hbond/dreiding/morse/omp,PairHbondDreidingMorseOMP) - +// clang-format on #else #ifndef LMP_PAIR_HBOND_DREIDING_MORSE_OMP_H diff --git a/src/USER-OMP/pair_lj96_cut_omp.h b/src/USER-OMP/pair_lj96_cut_omp.h index 7061def774..ffb8091842 100644 --- a/src/USER-OMP/pair_lj96_cut_omp.h +++ b/src/USER-OMP/pair_lj96_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj96/cut/omp,PairLJ96CutOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ96_CUT_OMP_H diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h index ce5eda3b24..7012c60e7d 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/charmm/implicit/omp,PairLJCharmmCoulCharmmImplicitOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_IMPLICIT_OMP_H diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h index 2e2275fa8c..732e4f1179 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/charmm/omp,PairLJCharmmCoulCharmmOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_OMP_H diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h b/src/USER-OMP/pair_lj_charmm_coul_long_omp.h index b0e09c55eb..cd94b6c6a3 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/long/omp,PairLJCharmmCoulLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_OMP_H diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h index b12e46d3a9..bf1bd4004e 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/long/soft/omp,PairLJCharmmCoulLongSoftOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_LONG_SOFT_OMP_H diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h index e3ebf6c8fc..f931e6a32b 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/charmm/coul/msm/omp,PairLJCharmmCoulMSMOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CHARMM_COUL_MSM_OMP_H diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h b/src/USER-OMP/pair_lj_class2_coul_cut_omp.h index 0beb5db2d1..afc935b22e 100644 --- a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h +++ b/src/USER-OMP/pair_lj_class2_coul_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/coul/cut/omp,PairLJClass2CoulCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_CUT_OMP_H diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.h b/src/USER-OMP/pair_lj_class2_coul_long_omp.h index 87221ac58b..cbf39c6422 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/coul/long/omp,PairLJClass2CoulLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_OMP_H diff --git a/src/USER-OMP/pair_lj_class2_omp.h b/src/USER-OMP/pair_lj_class2_omp.h index 35b3c9529b..ec9e04a955 100644 --- a/src/USER-OMP/pair_lj_class2_omp.h +++ b/src/USER-OMP/pair_lj_class2_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/class2/omp,PairLJClass2OMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CLASS2_OMP_H diff --git a/src/USER-OMP/pair_lj_cubic_omp.h b/src/USER-OMP/pair_lj_cubic_omp.h index f305869446..13388970dd 100644 --- a/src/USER-OMP/pair_lj_cubic_omp.h +++ b/src/USER-OMP/pair_lj_cubic_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cubic/omp,PairLJCubicOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUBIC_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h b/src/USER-OMP/pair_lj_cut_coul_cut_omp.h index 9f4ccac03e..9ee40b3c24 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/cut/omp,PairLJCutCoulCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_CUT_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h index 8a6f443436..196e9e4ef7 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/cut/soft/omp,PairLJCutCoulCutSoftOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_CUT_SOFT_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h b/src/USER-OMP/pair_lj_cut_coul_debye_omp.h index a2e9c5e426..b91c7859d6 100644 --- a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_debye_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/debye/omp,PairLJCutCoulDebyeOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_DEBYE_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h index d0c702962e..a112ac2fe9 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/dsf/omp,PairLJCutCoulDSFOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_DSF_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_omp.h index abf7dbf755..78b2912def 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/long/omp,PairLJCutCoulLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_LONG_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h index 636e050481..e89b74605d 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/long/soft/omp,PairLJCutCoulLongSoftOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_LONG_SOFT_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h index cb49f14163..5577d5030f 100644 --- a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/msm/omp,PairLJCutCoulMSMOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_MSM_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h index 744720c13a..51a36d309a 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/wolf/omp,PairLJCutCoulWolfOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_WOLF_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h index 96b01aa22d..aed327957b 100644 --- a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/dipole/cut/omp,PairLJCutDipoleCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_DIPOLE_CUT_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_omp.h b/src/USER-OMP/pair_lj_cut_omp.h index 6b5e4e168a..46b14fd1c6 100644 --- a/src/USER-OMP/pair_lj_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/omp,PairLJCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.h b/src/USER-OMP/pair_lj_cut_soft_omp.h index 2790bd106d..43f7e39f73 100644 --- a/src/USER-OMP/pair_lj_cut_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_soft_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/soft/omp,PairLJCutSoftOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_SOFT_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.h b/src/USER-OMP/pair_lj_cut_thole_long_omp.h index 844b1b3799..1005372381 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/thole/long/omp,PairLJCutTholeLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_THOLE_LONG_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h index 3fc7592e73..07ed845849 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/tip4p/cut/omp,PairLJCutTIP4PCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_TIP4P_CUT_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h index ba5556130c..878071ec9b 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/tip4p/long/omp,PairLJCutTIP4PLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_TIP4P_LONG_OMP_H diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h index 208e9f3589..ae5b7e6f35 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/tip4p/long/soft/omp,PairLJCutTIP4PLongSoftOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_TIP4P_LONG_SOFT_OMP_H diff --git a/src/USER-OMP/pair_lj_expand_omp.h b/src/USER-OMP/pair_lj_expand_omp.h index d1723fabe2..7cf60572f1 100644 --- a/src/USER-OMP/pair_lj_expand_omp.h +++ b/src/USER-OMP/pair_lj_expand_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/expand/omp,PairLJExpandOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_EXPAND_OMP_H diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h index da014d73c1..006eee4091 100644 --- a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h +++ b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/gromacs/coul/gromacs/omp,PairLJGromacsCoulGromacsOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_GROMACS_COUL_GROMACS_OMP_H diff --git a/src/USER-OMP/pair_lj_gromacs_omp.h b/src/USER-OMP/pair_lj_gromacs_omp.h index 7073f6de67..46a0a6f646 100644 --- a/src/USER-OMP/pair_lj_gromacs_omp.h +++ b/src/USER-OMP/pair_lj_gromacs_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/gromacs/omp,PairLJGromacsOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_GROMACS_OMP_H diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.h b/src/USER-OMP/pair_lj_long_coul_long_omp.h index 5e410ce3c7..126b95088d 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/long/coul/long/omp,PairLJLongCoulLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_LONG_COUL_LONG_OMP_H diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h b/src/USER-OMP/pair_lj_long_tip4p_long_omp.h index 6c7eab6bc5..f56f46813b 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/long/tip4p/long/omp,PairLJLongTIP4PLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_LONG_TIP4P_LONG_OMP_H diff --git a/src/USER-OMP/pair_lj_relres_omp.h b/src/USER-OMP/pair_lj_relres_omp.h index 429e27b6ca..aefe0ef28e 100644 --- a/src/USER-OMP/pair_lj_relres_omp.h +++ b/src/USER-OMP/pair_lj_relres_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/relres/omp,PairLJRelResOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_RELRES_OMP_H diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h b/src/USER-OMP/pair_lj_sdk_coul_long_omp.h index 2ff3aa2025..b00f64930c 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_sdk_coul_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sdk/coul/long/omp,PairLJSDKCoulLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SDK_COUL_LONG_OMP_H diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h index ad9e20d29c..5b9f03ad3c 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sdk/coul/msm/omp,PairLJSDKCoulMSMOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SDK_COUL_MSM_OMP_H diff --git a/src/USER-OMP/pair_lj_sdk_omp.h b/src/USER-OMP/pair_lj_sdk_omp.h index b9186d3e78..67174b23f0 100644 --- a/src/USER-OMP/pair_lj_sdk_omp.h +++ b/src/USER-OMP/pair_lj_sdk_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sdk/omp,PairLJSDKOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SDK_OMP_H diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h index 46bbafccd2..7bbea925bf 100644 --- a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h +++ b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/sf/dipole/sf/omp,PairLJSFDipoleSFOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SF_DIPOLE_SF_OMP_H diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.h b/src/USER-OMP/pair_lj_smooth_linear_omp.h index b63e4e5d8f..cb541f1b52 100644 --- a/src/USER-OMP/pair_lj_smooth_linear_omp.h +++ b/src/USER-OMP/pair_lj_smooth_linear_omp.h @@ -16,10 +16,10 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/smooth/linear/omp,PairLJSmoothLinearOMP) PairStyle(lj/sf/omp,PairLJSmoothLinearOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SMOOTH_LINEAR_OMP_H diff --git a/src/USER-OMP/pair_lj_smooth_omp.h b/src/USER-OMP/pair_lj_smooth_omp.h index c621fd60bc..df8743f71f 100644 --- a/src/USER-OMP/pair_lj_smooth_omp.h +++ b/src/USER-OMP/pair_lj_smooth_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/smooth/omp,PairLJSmoothOMP) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SMOOTH_OMP_H diff --git a/src/USER-OMP/pair_lubricate_omp.h b/src/USER-OMP/pair_lubricate_omp.h index 203c1db03b..023370a585 100644 --- a/src/USER-OMP/pair_lubricate_omp.h +++ b/src/USER-OMP/pair_lubricate_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lubricate/omp,PairLubricateOMP) - +// clang-format on #else #ifndef LMP_PAIR_LUBRICATE_OMP_H diff --git a/src/USER-OMP/pair_lubricate_poly_omp.h b/src/USER-OMP/pair_lubricate_poly_omp.h index d72115fd46..4d3d453b7e 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.h +++ b/src/USER-OMP/pair_lubricate_poly_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lubricate/poly/omp,PairLubricateOMP) - +// clang-format on #else #ifndef LMP_PAIR_LUBRICATE_POLY_OMP_H diff --git a/src/USER-OMP/pair_meam_spline_omp.h b/src/USER-OMP/pair_meam_spline_omp.h index 553b80320a..0f34419441 100644 --- a/src/USER-OMP/pair_meam_spline_omp.h +++ b/src/USER-OMP/pair_meam_spline_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(meam/spline/omp,PairMEAMSplineOMP) - +// clang-format on #else #ifndef LMP_PAIR_MEAM_SPLINE_OMP_H diff --git a/src/USER-OMP/pair_morse_omp.h b/src/USER-OMP/pair_morse_omp.h index b73880dd8a..c1a3643bfc 100644 --- a/src/USER-OMP/pair_morse_omp.h +++ b/src/USER-OMP/pair_morse_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(morse/omp,PairMorseOMP) - +// clang-format on #else #ifndef LMP_PAIR_MORSE_OMP_H diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.h b/src/USER-OMP/pair_morse_smooth_linear_omp.h index 1753e69842..ab1b7a85f9 100644 --- a/src/USER-OMP/pair_morse_smooth_linear_omp.h +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(morse/smooth/linear/omp,PairMorseSmoothLinearOMP) - +// clang-format on #else #ifndef LMP_PAIR_MORSE_SMOOTH_LINEAR_OMP_H diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h b/src/USER-OMP/pair_nm_cut_coul_cut_omp.h index 7a073ad3f6..c31d520ccb 100644 --- a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h +++ b/src/USER-OMP/pair_nm_cut_coul_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(nm/cut/coul/cut/omp,PairNMCutCoulCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_NM_CUT_COUL_CUT_OMP_H diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.h b/src/USER-OMP/pair_nm_cut_coul_long_omp.h index 1457ef18eb..3f3837290a 100644 --- a/src/USER-OMP/pair_nm_cut_coul_long_omp.h +++ b/src/USER-OMP/pair_nm_cut_coul_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(nm/cut/coul/long/omp,PairNMCutCoulLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_NM_CUT_COUL_LONG_OMP_H diff --git a/src/USER-OMP/pair_nm_cut_omp.h b/src/USER-OMP/pair_nm_cut_omp.h index 5276708164..57ccdbb1d9 100644 --- a/src/USER-OMP/pair_nm_cut_omp.h +++ b/src/USER-OMP/pair_nm_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(nm/cut/omp,PairNMCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_NM_CUT_OMP_H diff --git a/src/USER-OMP/pair_peri_lps_omp.h b/src/USER-OMP/pair_peri_lps_omp.h index 00322f95b1..3a3babccd5 100644 --- a/src/USER-OMP/pair_peri_lps_omp.h +++ b/src/USER-OMP/pair_peri_lps_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(peri/lps/omp,PairPeriLPSOMP) - +// clang-format on #else #ifndef LMP_PAIR_PERI_LPS_OMP_H diff --git a/src/USER-OMP/pair_peri_pmb_omp.h b/src/USER-OMP/pair_peri_pmb_omp.h index 378926c830..145930d695 100644 --- a/src/USER-OMP/pair_peri_pmb_omp.h +++ b/src/USER-OMP/pair_peri_pmb_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(peri/pmb/omp,PairPeriPMBOMP) - +// clang-format on #else #ifndef LMP_PAIR_PERI_PMB_OMP_H diff --git a/src/USER-OMP/pair_reaxc_omp.h b/src/USER-OMP/pair_reaxc_omp.h index 08823489ef..ba0d3eea90 100644 --- a/src/USER-OMP/pair_reaxc_omp.h +++ b/src/USER-OMP/pair_reaxc_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(reax/c/omp,PairReaxCOMP) - +// clang-format on #else #ifndef LMP_PAIR_REAXC_OMP_H diff --git a/src/USER-OMP/pair_rebo_omp.h b/src/USER-OMP/pair_rebo_omp.h index 0f256bb65b..1a2e293697 100644 --- a/src/USER-OMP/pair_rebo_omp.h +++ b/src/USER-OMP/pair_rebo_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(rebo/omp,PairREBOOMP) - +// clang-format on #else #ifndef LMP_PAIR_REBO_OMP_H diff --git a/src/USER-OMP/pair_resquared_omp.h b/src/USER-OMP/pair_resquared_omp.h index d06747191b..de5dea224e 100644 --- a/src/USER-OMP/pair_resquared_omp.h +++ b/src/USER-OMP/pair_resquared_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(resquared/omp,PairRESquaredOMP) - +// clang-format on #else #ifndef LMP_PAIR_RESQUARED_OMP_H diff --git a/src/USER-OMP/pair_soft_omp.h b/src/USER-OMP/pair_soft_omp.h index c930cafc1e..b471bdfbe8 100644 --- a/src/USER-OMP/pair_soft_omp.h +++ b/src/USER-OMP/pair_soft_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(soft/omp,PairSoftOMP) - +// clang-format on #else #ifndef LMP_PAIR_SOFT_OMP_H diff --git a/src/USER-OMP/pair_sw_omp.h b/src/USER-OMP/pair_sw_omp.h index 546ff75bfa..f9282aecd5 100644 --- a/src/USER-OMP/pair_sw_omp.h +++ b/src/USER-OMP/pair_sw_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sw/omp,PairSWOMP) - +// clang-format on #else #ifndef LMP_PAIR_SW_OMP_H diff --git a/src/USER-OMP/pair_table_omp.h b/src/USER-OMP/pair_table_omp.h index d4a773b11f..86b07c365e 100644 --- a/src/USER-OMP/pair_table_omp.h +++ b/src/USER-OMP/pair_table_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(table/omp,PairTableOMP) - +// clang-format on #else #ifndef LMP_PAIR_TABLE_OMP_H diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.h b/src/USER-OMP/pair_tersoff_mod_c_omp.h index 9d613b502e..8f32a3db32 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.h +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.h @@ -11,9 +11,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/mod/c/omp,PairTersoffMODCOMP) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_MOD_C_OMP_H diff --git a/src/USER-OMP/pair_tersoff_mod_omp.h b/src/USER-OMP/pair_tersoff_mod_omp.h index 2f4db53b3a..c949334f2c 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.h +++ b/src/USER-OMP/pair_tersoff_mod_omp.h @@ -11,9 +11,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/mod/omp,PairTersoffMODOMP) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_MOD_OMP_H diff --git a/src/USER-OMP/pair_tersoff_omp.h b/src/USER-OMP/pair_tersoff_omp.h index b70bc3cf87..c5781a71de 100644 --- a/src/USER-OMP/pair_tersoff_omp.h +++ b/src/USER-OMP/pair_tersoff_omp.h @@ -11,9 +11,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/omp,PairTersoffOMP) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_OMP_H diff --git a/src/USER-OMP/pair_tersoff_table_omp.h b/src/USER-OMP/pair_tersoff_table_omp.h index 8f77e2316c..26d5dcc4a1 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.h +++ b/src/USER-OMP/pair_tersoff_table_omp.h @@ -11,9 +11,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/table/omp,PairTersoffTableOMP) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_TABLE_OMP_H diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.h b/src/USER-OMP/pair_tersoff_zbl_omp.h index 1e76d04b76..8f3f9ee1b5 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.h +++ b/src/USER-OMP/pair_tersoff_zbl_omp.h @@ -11,9 +11,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tersoff/zbl/omp,PairTersoffZBLOMP) - +// clang-format on #else #ifndef LMP_PAIR_TERSOFF_ZBL_OMP_H diff --git a/src/USER-OMP/pair_tip4p_cut_omp.h b/src/USER-OMP/pair_tip4p_cut_omp.h index c546e7bdf9..321acf1327 100644 --- a/src/USER-OMP/pair_tip4p_cut_omp.h +++ b/src/USER-OMP/pair_tip4p_cut_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tip4p/cut/omp,PairTIP4PCutOMP) - +// clang-format on #else #ifndef LMP_PAIR_TIP4P_CUT_OMP_H diff --git a/src/USER-OMP/pair_tip4p_long_omp.h b/src/USER-OMP/pair_tip4p_long_omp.h index 489d68ee50..8f0f23f8b2 100644 --- a/src/USER-OMP/pair_tip4p_long_omp.h +++ b/src/USER-OMP/pair_tip4p_long_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tip4p/long/omp,PairTIP4PLongOMP) - +// clang-format on #else #ifndef LMP_PAIR_TIP4P_LONG_OMP_H diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.h b/src/USER-OMP/pair_tip4p_long_soft_omp.h index 89b1ecffc8..ba654c789c 100644 --- a/src/USER-OMP/pair_tip4p_long_soft_omp.h +++ b/src/USER-OMP/pair_tip4p_long_soft_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(tip4p/long/soft/omp,PairTIP4PLongSoftOMP) - +// clang-format on #else #ifndef LMP_PAIR_TIP4P_LONG_SOFT_OMP_H diff --git a/src/USER-OMP/pair_ufm_omp.h b/src/USER-OMP/pair_ufm_omp.h index b17265a820..04c9369e8e 100644 --- a/src/USER-OMP/pair_ufm_omp.h +++ b/src/USER-OMP/pair_ufm_omp.h @@ -18,9 +18,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(ufm/omp,PairUFMOMP) - +// clang-format on #else #ifndef LMP_PAIR_UFM_OMP_H diff --git a/src/USER-OMP/pair_vashishta_omp.h b/src/USER-OMP/pair_vashishta_omp.h index 6ea60ea5ad..f3ca7865ea 100644 --- a/src/USER-OMP/pair_vashishta_omp.h +++ b/src/USER-OMP/pair_vashishta_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(vashishta/omp,PairVashishtaOMP) - +// clang-format on #else #ifndef LMP_PAIR_VASHISHTA_OMP_H diff --git a/src/USER-OMP/pair_vashishta_table_omp.h b/src/USER-OMP/pair_vashishta_table_omp.h index e19ff9662a..9b38448033 100644 --- a/src/USER-OMP/pair_vashishta_table_omp.h +++ b/src/USER-OMP/pair_vashishta_table_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(vashishta/table/omp,PairVashishtaTableOMP) - +// clang-format on #else #ifndef LMP_PAIR_VASHISHTA_TABLE_OMP_H diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.h b/src/USER-OMP/pair_yukawa_colloid_omp.h index cec1e2977b..9338090818 100644 --- a/src/USER-OMP/pair_yukawa_colloid_omp.h +++ b/src/USER-OMP/pair_yukawa_colloid_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(yukawa/colloid/omp,PairYukawaColloidOMP) - +// clang-format on #else #ifndef LMP_PAIR_YUKAWA_COLLOID_OMP_H diff --git a/src/USER-OMP/pair_yukawa_omp.h b/src/USER-OMP/pair_yukawa_omp.h index 943ea1dd8e..67cd6aa7d8 100644 --- a/src/USER-OMP/pair_yukawa_omp.h +++ b/src/USER-OMP/pair_yukawa_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(yukawa/omp,PairYukawaOMP) - +// clang-format on #else #ifndef LMP_PAIR_YUKAWA_OMP_H diff --git a/src/USER-OMP/pair_zbl_omp.h b/src/USER-OMP/pair_zbl_omp.h index ee40f2b1c7..edd696165c 100644 --- a/src/USER-OMP/pair_zbl_omp.h +++ b/src/USER-OMP/pair_zbl_omp.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(zbl/omp,PairZBLOMP) - +// clang-format on #else #ifndef LMP_PAIR_ZBL_OMP_H diff --git a/src/USER-OMP/pppm_cg_omp.h b/src/USER-OMP/pppm_cg_omp.h index 1a965ce848..b2616befc3 100644 --- a/src/USER-OMP/pppm_cg_omp.h +++ b/src/USER-OMP/pppm_cg_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/cg/omp,PPPMCGOMP) - +// clang-format on #else #ifndef LMP_PPPM_CG_OMP_H diff --git a/src/USER-OMP/pppm_disp_omp.h b/src/USER-OMP/pppm_disp_omp.h index b6114e8b7a..a05ddd8546 100644 --- a/src/USER-OMP/pppm_disp_omp.h +++ b/src/USER-OMP/pppm_disp_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/disp/omp,PPPMDispOMP) - +// clang-format on #else #ifndef LMP_PPPM_DISP_OMP_H diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.h b/src/USER-OMP/pppm_disp_tip4p_omp.h index 3351a056a9..961d8a98da 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.h +++ b/src/USER-OMP/pppm_disp_tip4p_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/disp/tip4p/omp,PPPMDispTIP4POMP) - +// clang-format on #else #ifndef LMP_PPPM_DISP_TIP4P_OMP_H diff --git a/src/USER-OMP/pppm_omp.h b/src/USER-OMP/pppm_omp.h index 1df65d927e..98db9b2168 100644 --- a/src/USER-OMP/pppm_omp.h +++ b/src/USER-OMP/pppm_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/omp,PPPMOMP) - +// clang-format on #else #ifndef LMP_PPPM_OMP_H diff --git a/src/USER-OMP/pppm_tip4p_omp.h b/src/USER-OMP/pppm_tip4p_omp.h index 7685bbbd6c..91201b6c41 100644 --- a/src/USER-OMP/pppm_tip4p_omp.h +++ b/src/USER-OMP/pppm_tip4p_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(pppm/tip4p/omp,PPPMTIP4POMP) - +// clang-format on #else #ifndef LMP_PPPM_TIP4P_OMP_H diff --git a/src/USER-OMP/respa_omp.h b/src/USER-OMP/respa_omp.h index 6c676328b2..db90e47313 100644 --- a/src/USER-OMP/respa_omp.h +++ b/src/USER-OMP/respa_omp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef INTEGRATE_CLASS - +// clang-format off IntegrateStyle(respa/omp,RespaOMP) - +// clang-format on #else #ifndef LMP_RESPA_OMP_H diff --git a/src/USER-PACE/pair_pace.h b/src/USER-PACE/pair_pace.h index 397b6dd1a9..38349d966d 100644 --- a/src/USER-PACE/pair_pace.h +++ b/src/USER-PACE/pair_pace.h @@ -26,9 +26,9 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, #ifdef PAIR_CLASS - +// clang-format off PairStyle(pace,PairPACE) - +// clang-format on #else #ifndef LMP_PAIR_PACE_H diff --git a/src/USER-PHONON/dynamical_matrix.h b/src/USER-PHONON/dynamical_matrix.h index d8c3ad411b..8662c50b8a 100644 --- a/src/USER-PHONON/dynamical_matrix.h +++ b/src/USER-PHONON/dynamical_matrix.h @@ -3,9 +3,9 @@ // #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(dynamical_matrix,DynamicalMatrix) - +// clang-format on #else #ifndef LMP_DYNAMICAL_MATRIX_H diff --git a/src/USER-PHONON/fix_phonon.h b/src/USER-PHONON/fix_phonon.h index f75139ce42..77a6e982ef 100644 --- a/src/USER-PHONON/fix_phonon.h +++ b/src/USER-PHONON/fix_phonon.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(phonon,FixPhonon) - +// clang-format on #else #ifndef FIX_PHONON_H diff --git a/src/USER-PHONON/third_order.h b/src/USER-PHONON/third_order.h index 56a0266937..56b3c670a0 100644 --- a/src/USER-PHONON/third_order.h +++ b/src/USER-PHONON/third_order.h @@ -4,9 +4,9 @@ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(third_order,ThirdOrder) - +// clang-format on #else #ifndef LMP_THIRD_ORDER_H diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index 43096e8a26..68230c00fa 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(plumed,FixPlumed) - +// clang-format on #else #ifndef LMP_FIX_PLUMED_H diff --git a/src/USER-PTM/compute_ptm_atom.h b/src/USER-PTM/compute_ptm_atom.h index 2d6bfbb904..443af88463 100644 --- a/src/USER-PTM/compute_ptm_atom.h +++ b/src/USER-PTM/compute_ptm_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(ptm/atom,ComputePTMAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_PTM_ATOM_H diff --git a/src/USER-QMMM/fix_qmmm.h b/src/USER-QMMM/fix_qmmm.h index f7f599e8f1..cc796a963b 100644 --- a/src/USER-QMMM/fix_qmmm.h +++ b/src/USER-QMMM/fix_qmmm.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS - +// clang-format off FixStyle(qmmm,FixQMMM) - +// clang-format on #else #ifndef LMP_FIX_QMMM_H diff --git a/src/USER-QTB/fix_qbmsst.h b/src/USER-QTB/fix_qbmsst.h index 31e9ae77cc..9e8ae5958f 100644 --- a/src/USER-QTB/fix_qbmsst.h +++ b/src/USER-QTB/fix_qbmsst.h @@ -17,9 +17,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qbmsst,FixQBMSST) - +// clang-format on #else #ifndef FIX_QBMSST_H diff --git a/src/USER-QTB/fix_qtb.h b/src/USER-QTB/fix_qtb.h index 88726e7253..f5ac3c01c2 100644 --- a/src/USER-QTB/fix_qtb.h +++ b/src/USER-QTB/fix_qtb.h @@ -17,9 +17,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qtb,FixQTB) - +// clang-format on #else #ifndef LMP_FIX_QTB_H diff --git a/src/USER-QUIP/pair_quip.h b/src/USER-QUIP/pair_quip.h index b6029f0c40..0657d3c97c 100644 --- a/src/USER-QUIP/pair_quip.h +++ b/src/USER-QUIP/pair_quip.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(quip,PairQUIP) - +// clang-format on #else #ifndef LMP_PAIR_QUIP_H diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index 19852d93f7..89e85c3b97 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(bond/react,FixBondReact) - +// clang-format on #else #ifndef LMP_FIX_BOND_REACT_H diff --git a/src/USER-REAXC/compute_spec_atom.h b/src/USER-REAXC/compute_spec_atom.h index a7411bbed3..78de3a7582 100644 --- a/src/USER-REAXC/compute_spec_atom.h +++ b/src/USER-REAXC/compute_spec_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(SPEC/ATOM,ComputeSpecAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_SPEC_ATOM_H diff --git a/src/USER-REAXC/fix_qeq_reax.h b/src/USER-REAXC/fix_qeq_reax.h index 65e1643a0c..fed1fc3be1 100644 --- a/src/USER-REAXC/fix_qeq_reax.h +++ b/src/USER-REAXC/fix_qeq_reax.h @@ -22,9 +22,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(qeq/reax,FixQEqReax) - +// clang-format on #else #ifndef LMP_FIX_QEQ_REAX_H diff --git a/src/USER-REAXC/fix_reaxc.h b/src/USER-REAXC/fix_reaxc.h index 6fefb975fd..5e324a1add 100644 --- a/src/USER-REAXC/fix_reaxc.h +++ b/src/USER-REAXC/fix_reaxc.h @@ -22,9 +22,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(REAXC,FixReaxC) - +// clang-format on #else #ifndef LMP_FIX_REAXC_H diff --git a/src/USER-REAXC/fix_reaxc_bonds.h b/src/USER-REAXC/fix_reaxc_bonds.h index a19135f25a..bbfe714d0c 100644 --- a/src/USER-REAXC/fix_reaxc_bonds.h +++ b/src/USER-REAXC/fix_reaxc_bonds.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(reax/c/bonds,FixReaxCBonds) - +// clang-format on #else #ifndef LMP_FIX_REAXC_BONDS_H diff --git a/src/USER-REAXC/fix_reaxc_species.h b/src/USER-REAXC/fix_reaxc_species.h index 35e3f31ab0..8fb2343e39 100644 --- a/src/USER-REAXC/fix_reaxc_species.h +++ b/src/USER-REAXC/fix_reaxc_species.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(reax/c/species,FixReaxCSpecies) - +// clang-format on #else #ifndef LMP_FIX_REAXC_SPECIES_H diff --git a/src/USER-REAXC/pair_reaxc.h b/src/USER-REAXC/pair_reaxc.h index d3fad7f63f..5e15876ce1 100644 --- a/src/USER-REAXC/pair_reaxc.h +++ b/src/USER-REAXC/pair_reaxc.h @@ -22,9 +22,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(reax/c,PairReaxC) - +// clang-format on #else #ifndef LMP_PAIR_REAXC_H diff --git a/src/USER-SCAFACOS/scafacos.h b/src/USER-SCAFACOS/scafacos.h index 62517561de..e52159e9e6 100644 --- a/src/USER-SCAFACOS/scafacos.h +++ b/src/USER-SCAFACOS/scafacos.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(scafacos,Scafacos) - +// clang-format on #else #ifndef LMP_SCAFACOS_H diff --git a/src/USER-SDPD/fix_meso_move.h b/src/USER-SDPD/fix_meso_move.h index 27532fe5b6..4a39e75982 100644 --- a/src/USER-SDPD/fix_meso_move.h +++ b/src/USER-SDPD/fix_meso_move.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(meso/move,FixMesoMove) - +// clang-format on #else #ifndef LMP_FIX_MESO_MOVE_H diff --git a/src/USER-SDPD/fix_rigid_meso.h b/src/USER-SDPD/fix_rigid_meso.h index fcec79e4c3..af86d579e0 100644 --- a/src/USER-SDPD/fix_rigid_meso.h +++ b/src/USER-SDPD/fix_rigid_meso.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(rigid/meso,FixRigidMeso) - +// clang-format on #else #ifndef LMP_FIX_RIGID_MESO_H diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h index 95f62bf166..16da1661f6 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sdpd/taitwater/isothermal,PairSDPDTaitwaterIsothermal) - +// clang-format on #else #ifndef LMP_PAIR_SDPD_TAITWATER_MORRIS_ISOTHERMAL_H diff --git a/src/USER-SMD/atom_vec_smd.h b/src/USER-SMD/atom_vec_smd.h index b5738d9b3f..cae7d12648 100644 --- a/src/USER-SMD/atom_vec_smd.h +++ b/src/USER-SMD/atom_vec_smd.h @@ -23,9 +23,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(smd,AtomVecSMD) - +// clang-format on #else #ifndef LMP_ATOM_VEC_SMD_H diff --git a/src/USER-SMD/compute_smd_contact_radius.h b/src/USER-SMD/compute_smd_contact_radius.h index 2c3098936f..3479d9a35d 100644 --- a/src/USER-SMD/compute_smd_contact_radius.h +++ b/src/USER-SMD/compute_smd_contact_radius.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/contact/radius,ComputeSMDContactRadius) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_CONTACT_RADIUS_H diff --git a/src/USER-SMD/compute_smd_damage.h b/src/USER-SMD/compute_smd_damage.h index 5c3e96b339..4953f82595 100644 --- a/src/USER-SMD/compute_smd_damage.h +++ b/src/USER-SMD/compute_smd_damage.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/damage,ComputeSMDDamage) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_DAMAGE_H diff --git a/src/USER-SMD/compute_smd_hourglass_error.h b/src/USER-SMD/compute_smd_hourglass_error.h index 4807164cb1..66aed348ba 100644 --- a/src/USER-SMD/compute_smd_hourglass_error.h +++ b/src/USER-SMD/compute_smd_hourglass_error.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/hourglass/error,ComputeSMDHourglassError) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_HOURGLASS_ERROR_H diff --git a/src/USER-SMD/compute_smd_internal_energy.h b/src/USER-SMD/compute_smd_internal_energy.h index 0f11c2c9fe..219843edd0 100644 --- a/src/USER-SMD/compute_smd_internal_energy.h +++ b/src/USER-SMD/compute_smd_internal_energy.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/internal/energy,ComputeSMDInternalEnergy) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_INTERNAL_ENERGY_H diff --git a/src/USER-SMD/compute_smd_plastic_strain.h b/src/USER-SMD/compute_smd_plastic_strain.h index fdc1f8af8d..9420e38c52 100644 --- a/src/USER-SMD/compute_smd_plastic_strain.h +++ b/src/USER-SMD/compute_smd_plastic_strain.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/plastic/strain,ComputeSMDPlasticStrain) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_PLASTIC_STRAIN_H diff --git a/src/USER-SMD/compute_smd_plastic_strain_rate.h b/src/USER-SMD/compute_smd_plastic_strain_rate.h index 3311a5d28d..ae8528f9ef 100644 --- a/src/USER-SMD/compute_smd_plastic_strain_rate.h +++ b/src/USER-SMD/compute_smd_plastic_strain_rate.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/plastic/strain/rate,ComputeSMDPlasticStrainRate) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_PLASTIC_STRAIN_RATE_H diff --git a/src/USER-SMD/compute_smd_rho.h b/src/USER-SMD/compute_smd_rho.h index 9ee1ee11da..1b63d6fd7f 100644 --- a/src/USER-SMD/compute_smd_rho.h +++ b/src/USER-SMD/compute_smd_rho.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/rho,ComputeSMDRho) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_RHO_H diff --git a/src/USER-SMD/compute_smd_tlsph_defgrad.h b/src/USER-SMD/compute_smd_tlsph_defgrad.h index 2882d3bde6..d91f904daf 100644 --- a/src/USER-SMD/compute_smd_tlsph_defgrad.h +++ b/src/USER-SMD/compute_smd_tlsph_defgrad.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/tlsph/defgrad,ComputeSMDTLSPHDefgrad) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_TLSPH_DEFGRAD_H diff --git a/src/USER-SMD/compute_smd_tlsph_dt.h b/src/USER-SMD/compute_smd_tlsph_dt.h index 6d0172f3f9..fa7ec3c9af 100644 --- a/src/USER-SMD/compute_smd_tlsph_dt.h +++ b/src/USER-SMD/compute_smd_tlsph_dt.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/tlsph/dt,ComputeSMDTlsphDt) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_TLSPH_DT_H diff --git a/src/USER-SMD/compute_smd_tlsph_num_neighs.h b/src/USER-SMD/compute_smd_tlsph_num_neighs.h index bd8bf80b90..b35d05e594 100644 --- a/src/USER-SMD/compute_smd_tlsph_num_neighs.h +++ b/src/USER-SMD/compute_smd_tlsph_num_neighs.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/tlsph/num/neighs,ComputeSMDTLSPHNumNeighs) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_TLSPH_NUM_NEIGHS_H diff --git a/src/USER-SMD/compute_smd_tlsph_shape.h b/src/USER-SMD/compute_smd_tlsph_shape.h index 422073dffe..99410025b7 100644 --- a/src/USER-SMD/compute_smd_tlsph_shape.h +++ b/src/USER-SMD/compute_smd_tlsph_shape.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/tlsph/shape,ComputeSmdTlsphShape) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_TLSPH_SHAPE_H diff --git a/src/USER-SMD/compute_smd_tlsph_strain.h b/src/USER-SMD/compute_smd_tlsph_strain.h index 1ebdfa5ba2..e604af1bda 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain.h +++ b/src/USER-SMD/compute_smd_tlsph_strain.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/tlsph/strain,ComputeSMDTLSPHstrain) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_TLSPH_STRAIN_H diff --git a/src/USER-SMD/compute_smd_tlsph_strain_rate.h b/src/USER-SMD/compute_smd_tlsph_strain_rate.h index ccaec219a6..ec77480448 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain_rate.h +++ b/src/USER-SMD/compute_smd_tlsph_strain_rate.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/tlsph/strain/rate,ComputeSMDTLSPHStrainRate) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_TLSPH_STRAIN_RATE_H diff --git a/src/USER-SMD/compute_smd_tlsph_stress.h b/src/USER-SMD/compute_smd_tlsph_stress.h index 97a01282d7..ce55583d82 100644 --- a/src/USER-SMD/compute_smd_tlsph_stress.h +++ b/src/USER-SMD/compute_smd_tlsph_stress.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - -ComputeStyle(smd/tlsph/stress, ComputeSMDTLSPHStress) - +// clang-format off +ComputeStyle(smd/tlsph/stress,ComputeSMDTLSPHStress) +// clang-format on #else #ifndef LMP_COMPUTE_SMD_TLSPH_STRESS_H diff --git a/src/USER-SMD/compute_smd_triangle_vertices.h b/src/USER-SMD/compute_smd_triangle_vertices.h index 5c6e178e14..b8a2a1f309 100644 --- a/src/USER-SMD/compute_smd_triangle_vertices.h +++ b/src/USER-SMD/compute_smd_triangle_vertices.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/triangle/vertices,ComputeSMDTriangleVertices) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_TRIANGLE_VERTICES_H diff --git a/src/USER-SMD/compute_smd_ulsph_effm.h b/src/USER-SMD/compute_smd_ulsph_effm.h index c4c5025a12..50c8b1fc10 100644 --- a/src/USER-SMD/compute_smd_ulsph_effm.h +++ b/src/USER-SMD/compute_smd_ulsph_effm.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/ulsph/effm,ComputeSMD_Ulsph_Effm) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_ULSPH_EFFM_H diff --git a/src/USER-SMD/compute_smd_ulsph_num_neighs.h b/src/USER-SMD/compute_smd_ulsph_num_neighs.h index cc3b56c0be..ec33daa006 100644 --- a/src/USER-SMD/compute_smd_ulsph_num_neighs.h +++ b/src/USER-SMD/compute_smd_ulsph_num_neighs.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/ulsph/num/neighs,ComputeSMDULSPHNumNeighs) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_ULSPH_NUM_NEIGHS_H diff --git a/src/USER-SMD/compute_smd_ulsph_strain.h b/src/USER-SMD/compute_smd_ulsph_strain.h index 37a33a8307..8624b4bf6b 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain.h +++ b/src/USER-SMD/compute_smd_ulsph_strain.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/ulsph/strain,ComputeSMDULSPHstrain) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_ULSPH_STRAIN_H diff --git a/src/USER-SMD/compute_smd_ulsph_strain_rate.h b/src/USER-SMD/compute_smd_ulsph_strain_rate.h index b306259aaf..b2d85e0bfc 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain_rate.h +++ b/src/USER-SMD/compute_smd_ulsph_strain_rate.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/ulsph/strain/rate,ComputeSMDULSPHStrainRate) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_ULSPH_STRAIN_RATE_H diff --git a/src/USER-SMD/compute_smd_ulsph_stress.h b/src/USER-SMD/compute_smd_ulsph_stress.h index 17183d9f57..9bb78b5b05 100644 --- a/src/USER-SMD/compute_smd_ulsph_stress.h +++ b/src/USER-SMD/compute_smd_ulsph_stress.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - -ComputeStyle(smd/ulsph/stress, ComputeSMDULSPHStress) - +// clang-format off +ComputeStyle(smd/ulsph/stress,ComputeSMDULSPHStress) +// clang-format on #else #ifndef LMP_COMPUTE_SMD_ULSPH_STRESS_H diff --git a/src/USER-SMD/compute_smd_vol.h b/src/USER-SMD/compute_smd_vol.h index 9b2b9e4728..82daeb7418 100644 --- a/src/USER-SMD/compute_smd_vol.h +++ b/src/USER-SMD/compute_smd_vol.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(smd/vol,ComputeSMDVol) - +// clang-format on #else #ifndef LMP_COMPUTE_SMD_VOL_H diff --git a/src/USER-SMD/fix_smd_adjust_dt.h b/src/USER-SMD/fix_smd_adjust_dt.h index 777519a35c..f8f572f88a 100644 --- a/src/USER-SMD/fix_smd_adjust_dt.h +++ b/src/USER-SMD/fix_smd_adjust_dt.h @@ -23,9 +23,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(smd/adjust_dt,FixSMDTlsphDtReset) - +// clang-format on #else #ifndef LMP_FIX_TLSPH_DT_RESET_H diff --git a/src/USER-SMD/fix_smd_integrate_tlsph.h b/src/USER-SMD/fix_smd_integrate_tlsph.h index 495bd65427..9c62cec150 100644 --- a/src/USER-SMD/fix_smd_integrate_tlsph.h +++ b/src/USER-SMD/fix_smd_integrate_tlsph.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(smd/integrate_tlsph,FixSMDIntegrateTlsph) - +// clang-format on #else #ifndef LMP_FIX_SMD_INTEGRATE_TLSPH_H diff --git a/src/USER-SMD/fix_smd_integrate_ulsph.h b/src/USER-SMD/fix_smd_integrate_ulsph.h index 5339671ab1..2297d6c78c 100644 --- a/src/USER-SMD/fix_smd_integrate_ulsph.h +++ b/src/USER-SMD/fix_smd_integrate_ulsph.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(smd/integrate_ulsph,FixSMDIntegrateUlsph) - +// clang-format on #else #ifndef LMP_FIX_SMD_INTEGRATE_ULSPH_H diff --git a/src/USER-SMD/fix_smd_move_triangulated_surface.h b/src/USER-SMD/fix_smd_move_triangulated_surface.h index 9d0b3e6692..8d64f83396 100644 --- a/src/USER-SMD/fix_smd_move_triangulated_surface.h +++ b/src/USER-SMD/fix_smd_move_triangulated_surface.h @@ -23,9 +23,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(smd/move_tri_surf,FixSMDMoveTriSurf) - +// clang-format on #else #ifndef LMP_FIX_SMD_INTEGRATE_TRIANGULAR_SURFACE_H diff --git a/src/USER-SMD/fix_smd_setvel.h b/src/USER-SMD/fix_smd_setvel.h index af4f556942..20014a070e 100644 --- a/src/USER-SMD/fix_smd_setvel.h +++ b/src/USER-SMD/fix_smd_setvel.h @@ -23,9 +23,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(smd/setvel,FixSMDSetVel) - +// clang-format on #else #ifndef LMP_FIX_SMD_SETVEL_H diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h index 29f759d3a3..1010329032 100644 --- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h +++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h @@ -26,9 +26,9 @@ #ifdef FIX_CLASS - +// clang-format off FixStyle(SMD_TLSPH_NEIGHBORS,FixSMD_TLSPH_ReferenceConfiguration) - +// clang-format on #else #ifndef LMP_FIX_SMD_TLSPH_REFERENCE_H diff --git a/src/USER-SMD/fix_smd_wall_surface.h b/src/USER-SMD/fix_smd_wall_surface.h index 7f96222ff5..e2af3a68e0 100644 --- a/src/USER-SMD/fix_smd_wall_surface.h +++ b/src/USER-SMD/fix_smd_wall_surface.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(smd/wall_surface,FixSMDWallSurface) - +// clang-format on #else #ifndef LMP_FIX_SMD_WALL_SURFACE_H diff --git a/src/USER-SMD/pair_smd_hertz.h b/src/USER-SMD/pair_smd_hertz.h index 2cdfaceb51..924cf12237 100644 --- a/src/USER-SMD/pair_smd_hertz.h +++ b/src/USER-SMD/pair_smd_hertz.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(smd/hertz,PairHertz) - +// clang-format on #else #ifndef LMP_SMD_HERTZ_H diff --git a/src/USER-SMD/pair_smd_tlsph.h b/src/USER-SMD/pair_smd_tlsph.h index 4a5d55c768..e5fafa1607 100644 --- a/src/USER-SMD/pair_smd_tlsph.h +++ b/src/USER-SMD/pair_smd_tlsph.h @@ -23,9 +23,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(smd/tlsph,PairTlsph) - +// clang-format on #else #ifndef LMP_TLSPH_NEW_H diff --git a/src/USER-SMD/pair_smd_triangulated_surface.h b/src/USER-SMD/pair_smd_triangulated_surface.h index 6b4e83616c..587f33374b 100644 --- a/src/USER-SMD/pair_smd_triangulated_surface.h +++ b/src/USER-SMD/pair_smd_triangulated_surface.h @@ -24,9 +24,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(smd/tri_surface,PairTriSurf) - +// clang-format on #else #ifndef LMP_SMD_TRI_SURFACE_H diff --git a/src/USER-SMD/pair_smd_ulsph.h b/src/USER-SMD/pair_smd_ulsph.h index 5313985bf7..179f81b3e6 100644 --- a/src/USER-SMD/pair_smd_ulsph.h +++ b/src/USER-SMD/pair_smd_ulsph.h @@ -23,9 +23,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(smd/ulsph,PairULSPH) - +// clang-format on #else #ifndef LMP_ULSPH_H diff --git a/src/USER-SMTBQ/pair_smtbq.h b/src/USER-SMTBQ/pair_smtbq.h index b110b6aaae..94cb43fd94 100644 --- a/src/USER-SMTBQ/pair_smtbq.h +++ b/src/USER-SMTBQ/pair_smtbq.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(smtbq,PairSMTBQ) - +// clang-format on #else #ifndef LMP_PAIR_SMTBQ_H diff --git a/src/USER-SPH/atom_vec_sph.h b/src/USER-SPH/atom_vec_sph.h index e6a8185760..ece38d6809 100644 --- a/src/USER-SPH/atom_vec_sph.h +++ b/src/USER-SPH/atom_vec_sph.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(sph,AtomVecSPH) - +// clang-format on #else #ifndef LMP_ATOM_VEC_SPH_H diff --git a/src/USER-SPH/compute_sph_e_atom.h b/src/USER-SPH/compute_sph_e_atom.h index 885a7bbcb6..5d6337bca0 100644 --- a/src/USER-SPH/compute_sph_e_atom.h +++ b/src/USER-SPH/compute_sph_e_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(sph/e/atom,ComputeSPHEAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_SPH_E_ATOM_H diff --git a/src/USER-SPH/compute_sph_rho_atom.h b/src/USER-SPH/compute_sph_rho_atom.h index 37ba49a63f..eae3094627 100644 --- a/src/USER-SPH/compute_sph_rho_atom.h +++ b/src/USER-SPH/compute_sph_rho_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(sph/rho/atom,ComputeSPHRhoAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_MESO_SPH_ATOM_H diff --git a/src/USER-SPH/compute_sph_t_atom.h b/src/USER-SPH/compute_sph_t_atom.h index 7489c00299..2d77a1ffb3 100644 --- a/src/USER-SPH/compute_sph_t_atom.h +++ b/src/USER-SPH/compute_sph_t_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(sph/t/atom,ComputeSPHTAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_SPH_T_ATOM_H diff --git a/src/USER-SPH/fix_sph.h b/src/USER-SPH/fix_sph.h index 590612e2bd..b3478f8711 100644 --- a/src/USER-SPH/fix_sph.h +++ b/src/USER-SPH/fix_sph.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(sph,FixSPH) - +// clang-format on #else #ifndef LMP_FIX_SPH_H diff --git a/src/USER-SPH/fix_sph_stationary.h b/src/USER-SPH/fix_sph_stationary.h index 90cc164ff1..fc0ec7596d 100644 --- a/src/USER-SPH/fix_sph_stationary.h +++ b/src/USER-SPH/fix_sph_stationary.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(sph/stationary,FixSPHStationary) - +// clang-format on #else #ifndef LMP_FIX_SPH_STATIONARY_H diff --git a/src/USER-SPH/pair_sph_heatconduction.h b/src/USER-SPH/pair_sph_heatconduction.h index 43ff122cf7..3d1cf28f71 100644 --- a/src/USER-SPH/pair_sph_heatconduction.h +++ b/src/USER-SPH/pair_sph_heatconduction.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sph/heatconduction,PairSPHHeatConduction) - +// clang-format on #else #ifndef LMP_PAIR_SPH_HEATCONDUCTION_H diff --git a/src/USER-SPH/pair_sph_idealgas.h b/src/USER-SPH/pair_sph_idealgas.h index a0920aece2..96f7cb809c 100644 --- a/src/USER-SPH/pair_sph_idealgas.h +++ b/src/USER-SPH/pair_sph_idealgas.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sph/idealgas,PairSPHIdealGas) - +// clang-format on #else #ifndef LMP_PAIR_IDEALGAS_H diff --git a/src/USER-SPH/pair_sph_lj.h b/src/USER-SPH/pair_sph_lj.h index 2929e69783..4da35efb28 100644 --- a/src/USER-SPH/pair_sph_lj.h +++ b/src/USER-SPH/pair_sph_lj.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sph/lj,PairSPHLJ) - +// clang-format on #else #ifndef LMP_PAIR_LJ_H diff --git a/src/USER-SPH/pair_sph_rhosum.h b/src/USER-SPH/pair_sph_rhosum.h index d7a168fbcb..e50f881585 100644 --- a/src/USER-SPH/pair_sph_rhosum.h +++ b/src/USER-SPH/pair_sph_rhosum.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sph/rhosum,PairSPHRhoSum) - +// clang-format on #else #ifndef LMP_PAIR_SPH_RHOSUM_H diff --git a/src/USER-SPH/pair_sph_taitwater.h b/src/USER-SPH/pair_sph_taitwater.h index 41473da8d2..6e94f73d89 100644 --- a/src/USER-SPH/pair_sph_taitwater.h +++ b/src/USER-SPH/pair_sph_taitwater.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sph/taitwater,PairSPHTaitwater) - +// clang-format on #else #ifndef LMP_PAIR_TAITWATER_H diff --git a/src/USER-SPH/pair_sph_taitwater_morris.h b/src/USER-SPH/pair_sph_taitwater_morris.h index 8d98e7a0ed..6f0bb31055 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.h +++ b/src/USER-SPH/pair_sph_taitwater_morris.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(sph/taitwater/morris,PairSPHTaitwaterMorris) - +// clang-format on #else #ifndef LMP_PAIR_TAITWATER_MORRIS_H diff --git a/src/USER-TALLY/compute_force_tally.h b/src/USER-TALLY/compute_force_tally.h index 86703d1187..32e80f7358 100644 --- a/src/USER-TALLY/compute_force_tally.h +++ b/src/USER-TALLY/compute_force_tally.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(force/tally,ComputeForceTally) - +// clang-format on #else #ifndef LMP_COMPUTE_FORCE_TALLY_H diff --git a/src/USER-TALLY/compute_heat_flux_tally.h b/src/USER-TALLY/compute_heat_flux_tally.h index 9f96946a19..9cf21b45b3 100644 --- a/src/USER-TALLY/compute_heat_flux_tally.h +++ b/src/USER-TALLY/compute_heat_flux_tally.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(heat/flux/tally,ComputeHeatFluxTally) - +// clang-format on #else #ifndef LMP_COMPUTE_HEAT_FLUX_TALLY_H diff --git a/src/USER-TALLY/compute_pe_mol_tally.h b/src/USER-TALLY/compute_pe_mol_tally.h index 8c3bf3627d..a64de0e2b5 100644 --- a/src/USER-TALLY/compute_pe_mol_tally.h +++ b/src/USER-TALLY/compute_pe_mol_tally.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(pe/mol/tally,ComputePEMolTally) - +// clang-format on #else #ifndef LMP_COMPUTE_PE_MOL_TALLY_H diff --git a/src/USER-TALLY/compute_pe_tally.h b/src/USER-TALLY/compute_pe_tally.h index f9d008f820..e6246d73a7 100644 --- a/src/USER-TALLY/compute_pe_tally.h +++ b/src/USER-TALLY/compute_pe_tally.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(pe/tally,ComputePETally) - +// clang-format on #else #ifndef LMP_COMPUTE_PETALLY_H diff --git a/src/USER-TALLY/compute_stress_tally.h b/src/USER-TALLY/compute_stress_tally.h index 4236586822..a29954bb03 100644 --- a/src/USER-TALLY/compute_stress_tally.h +++ b/src/USER-TALLY/compute_stress_tally.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(stress/tally,ComputeStressTally) - +// clang-format on #else #ifndef LMP_COMPUTE_STRESS_TALLY_H diff --git a/src/USER-UEF/compute_pressure_uef.h b/src/USER-UEF/compute_pressure_uef.h index 9957ab4dd3..e3de684dc4 100644 --- a/src/USER-UEF/compute_pressure_uef.h +++ b/src/USER-UEF/compute_pressure_uef.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(pressure/uef,ComputePressureUef) - +// clang-format on #else #ifndef LMP_COMPUTE_PRESSURE_UEF_H diff --git a/src/USER-UEF/compute_temp_uef.h b/src/USER-UEF/compute_temp_uef.h index 638d87076a..515e6a0fc5 100644 --- a/src/USER-UEF/compute_temp_uef.h +++ b/src/USER-UEF/compute_temp_uef.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/uef,ComputeTempUef) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_UEF_H diff --git a/src/USER-UEF/dump_cfg_uef.h b/src/USER-UEF/dump_cfg_uef.h index 345d100721..dd68670f14 100644 --- a/src/USER-UEF/dump_cfg_uef.h +++ b/src/USER-UEF/dump_cfg_uef.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(cfg/uef,DumpCFGUef) - +// clang-format on #else #ifndef LMP_DUMP_CFG_UEF_H diff --git a/src/USER-UEF/fix_npt_uef.h b/src/USER-UEF/fix_npt_uef.h index 74b4e55048..c1d08a65c2 100644 --- a/src/USER-UEF/fix_npt_uef.h +++ b/src/USER-UEF/fix_npt_uef.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/uef,FixNPTUef) - +// clang-format on #else #ifndef LMP_FIX_NPT_UEF_H diff --git a/src/USER-UEF/fix_nvt_uef.h b/src/USER-UEF/fix_nvt_uef.h index 76ed7fd1ca..e77e30da0f 100644 --- a/src/USER-UEF/fix_nvt_uef.h +++ b/src/USER-UEF/fix_nvt_uef.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/uef,FixNVTUef) - +// clang-format on #else #ifndef LMP_FIX_NVT_UEF_H diff --git a/src/USER-VTK/dump_vtk.h b/src/USER-VTK/dump_vtk.h index 9ff57c642b..995a893464 100644 --- a/src/USER-VTK/dump_vtk.h +++ b/src/USER-VTK/dump_vtk.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(vtk,DumpVTK) - +// clang-format on #else #ifndef LMP_DUMP_VTK_H diff --git a/src/USER-YAFF/angle_cross.h b/src/USER-YAFF/angle_cross.h index 56b3579f50..d42f5dbec7 100644 --- a/src/USER-YAFF/angle_cross.h +++ b/src/USER-YAFF/angle_cross.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cross,AngleCross) - +// clang-format on #else #ifndef LMP_ANGLE_CROSS_H diff --git a/src/USER-YAFF/angle_mm3.h b/src/USER-YAFF/angle_mm3.h index 00d0a2a073..39ac761a47 100644 --- a/src/USER-YAFF/angle_mm3.h +++ b/src/USER-YAFF/angle_mm3.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(mm3,AngleMM3) - +// clang-format on #else #ifndef LMP_ANGLE_MM3_H diff --git a/src/USER-YAFF/bond_mm3.h b/src/USER-YAFF/bond_mm3.h index 8b02ff0249..da6000af0c 100644 --- a/src/USER-YAFF/bond_mm3.h +++ b/src/USER-YAFF/bond_mm3.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(mm3,BondMM3) - +// clang-format on #else #ifndef LMP_BOND_MM3_H diff --git a/src/USER-YAFF/improper_distharm.h b/src/USER-YAFF/improper_distharm.h index 1603e57194..5f2fb1aaa3 100644 --- a/src/USER-YAFF/improper_distharm.h +++ b/src/USER-YAFF/improper_distharm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(distharm,ImproperDistHarm) - +// clang-format on #else #ifndef LMP_IMPROPER_DISTHARM_H diff --git a/src/USER-YAFF/improper_sqdistharm.h b/src/USER-YAFF/improper_sqdistharm.h index 327f1683f6..51db70cec3 100644 --- a/src/USER-YAFF/improper_sqdistharm.h +++ b/src/USER-YAFF/improper_sqdistharm.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(sqdistharm,ImproperSQDistHarm) - +// clang-format on #else #ifndef LMP_IMPROPER_SQDISTHARM_H diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h index 1a8d34ea2c..7fc60f385a 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/switch3/coulgauss/long,PairLJSwitch3CoulGaussLong) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SWITCH3_COULGAUSS_LONG_H diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h index f737481e35..a4c97246f8 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(mm3/switch3/coulgauss/long,PairMM3Switch3CoulGaussLong) - +// clang-format on #else #ifndef LMP_PAIR_MM3_SWITCH3_COULGAUSS_LONG_H diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h index d38f2b5885..6f32b1a81d 100644 --- a/src/VORONOI/compute_voronoi_atom.h +++ b/src/VORONOI/compute_voronoi_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(voronoi/atom,ComputeVoronoi) - +// clang-format on #else #ifndef LMP_COMPUTE_VORONOI_H diff --git a/src/angle_deprecated.h b/src/angle_deprecated.h index 4882bc3ca9..d4abd0f43a 100644 --- a/src/angle_deprecated.h +++ b/src/angle_deprecated.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(DEPRECATED,AngleDeprecated) - +// clang-format on #else #ifndef LMP_ANGLE_DEPRECATED_H diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h index 61193283e4..49e6ada1e6 100644 --- a/src/angle_hybrid.h +++ b/src/angle_hybrid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(hybrid,AngleHybrid) - +// clang-format on #else #ifndef LMP_ANGLE_HYBRID_H diff --git a/src/angle_zero.h b/src/angle_zero.h index 843991f95d..a07eef3a0c 100644 --- a/src/angle_zero.h +++ b/src/angle_zero.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(zero,AngleZero) - +// clang-format on #else #ifndef LMP_ANGLE_ZERO_H diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index 61f8e8f37e..e5f8d19a74 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(atomic,AtomVecAtomic) - +// clang-format on #else #ifndef LMP_ATOM_VEC_ATOMIC_H diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index 611f8485af..c7e806487d 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(body,AtomVecBody) - +// clang-format on #else #ifndef LMP_ATOM_VEC_BODY_H diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index 4f14d1027e..c5c56a3c8c 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(charge,AtomVecCharge) - +// clang-format on #else #ifndef LMP_ATOM_VEC_CHARGE_H diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index 2f9caffb18..72a0fa5685 100644 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(ellipsoid,AtomVecEllipsoid) - +// clang-format on #else #ifndef LMP_ATOM_VEC_ELLIPSOID_H diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index 9ff8ab643e..fce4efbd52 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(hybrid,AtomVecHybrid) - +// clang-format on #else #ifndef LMP_ATOM_VEC_HYBRID_H diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index 726328a12c..13c731bbb9 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(line,AtomVecLine) - +// clang-format on #else #ifndef LMP_ATOM_VEC_LINE_H diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index 3a556c76f9..a8f503b6ce 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(sphere,AtomVecSphere) - +// clang-format on #else #ifndef LMP_ATOM_VEC_SPHERE_H diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index 4f0151b2fd..aa741612e4 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS - +// clang-format off AtomStyle(tri,AtomVecTri) - +// clang-format on #else #ifndef LMP_ATOM_VEC_TRI_H diff --git a/src/balance.h b/src/balance.h index 731dde9094..fb79a02152 100644 --- a/src/balance.h +++ b/src/balance.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(balance,Balance) - +// clang-format on #else #ifndef LMP_BALANCE_H diff --git a/src/bond_deprecated.h b/src/bond_deprecated.h index 64fb74e545..738aed04cd 100644 --- a/src/bond_deprecated.h +++ b/src/bond_deprecated.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(DEPRECATED,BondDeprecated) - +// clang-format on #else #ifndef LMP_BOND_DEPRECATED_H diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index 5a53ab47df..ca22a78372 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(hybrid,BondHybrid) - +// clang-format on #else #ifndef LMP_BOND_HYBRID_H diff --git a/src/bond_zero.h b/src/bond_zero.h index fdd16d3561..99945a83cb 100644 --- a/src/bond_zero.h +++ b/src/bond_zero.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef BOND_CLASS - +// clang-format off BondStyle(zero,BondZero) - +// clang-format on #else #ifndef LMP_BOND_ZERO_H diff --git a/src/change_box.h b/src/change_box.h index 9527260aa9..113e25e404 100644 --- a/src/change_box.h +++ b/src/change_box.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(change_box,ChangeBox) - +// clang-format on #else #ifndef LMP_CHANGE_BOX_H diff --git a/src/compute_adf.h b/src/compute_adf.h index ab16c5b01d..96964f3f71 100644 --- a/src/compute_adf.h +++ b/src/compute_adf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(adf,ComputeADF) - +// clang-format on #else #ifndef LMP_COMPUTE_ADF_H diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h index 9b4d9312d0..f9fc227471 100644 --- a/src/compute_aggregate_atom.h +++ b/src/compute_aggregate_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(aggregate/atom,ComputeAggregateAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_AGGREGATE_ATOM_H diff --git a/src/compute_angle.h b/src/compute_angle.h index 6c84ace307..781b272cdb 100644 --- a/src/compute_angle.h +++ b/src/compute_angle.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(angle,ComputeAngle) - +// clang-format on #else #ifndef LMP_COMPUTE_ANGLE_H diff --git a/src/compute_angle_local.h b/src/compute_angle_local.h index 4338246cd2..32b0cc96f8 100644 --- a/src/compute_angle_local.h +++ b/src/compute_angle_local.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(angle/local,ComputeAngleLocal) - +// clang-format on #else #ifndef LMP_COMPUTE_ANGLE_LOCAL_H diff --git a/src/compute_angmom_chunk.h b/src/compute_angmom_chunk.h index 81f4988560..331cc9ea99 100644 --- a/src/compute_angmom_chunk.h +++ b/src/compute_angmom_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(angmom/chunk,ComputeAngmomChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_ANGMOM_CHUNK_H diff --git a/src/compute_bond.h b/src/compute_bond.h index f1e18e2bb4..00ab7a0b82 100644 --- a/src/compute_bond.h +++ b/src/compute_bond.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(bond,ComputeBond) - +// clang-format on #else #ifndef LMP_COMPUTE_BOND_H diff --git a/src/compute_bond_local.h b/src/compute_bond_local.h index b400456c53..219d3fd0e4 100644 --- a/src/compute_bond_local.h +++ b/src/compute_bond_local.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(bond/local,ComputeBondLocal) - +// clang-format on #else #ifndef LMP_COMPUTE_BOND_LOCAL_H diff --git a/src/compute_centro_atom.h b/src/compute_centro_atom.h index 480919d4bf..9a536fecdb 100644 --- a/src/compute_centro_atom.h +++ b/src/compute_centro_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(centro/atom,ComputeCentroAtom) - +// clang-format on #else #ifndef COMPUTE_CENTRO_ATOM_H diff --git a/src/compute_centroid_stress_atom.h b/src/compute_centroid_stress_atom.h index 88350262eb..4a928b580e 100644 --- a/src/compute_centroid_stress_atom.h +++ b/src/compute_centroid_stress_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(centroid/stress/atom,ComputeCentroidStressAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_CENTROID_STRESS_ATOM_H diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h index da8e0db182..88b797427e 100644 --- a/src/compute_chunk_atom.h +++ b/src/compute_chunk_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(chunk/atom,ComputeChunkAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_CHUNK_ATOM_H diff --git a/src/compute_chunk_spread_atom.h b/src/compute_chunk_spread_atom.h index fd5407e455..4a685ae9f2 100644 --- a/src/compute_chunk_spread_atom.h +++ b/src/compute_chunk_spread_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(chunk/spread/atom,ComputeChunkSpreadAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_CHUNK_SPREAD_ATOM_H diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h index 4d6be634d1..1314abffc0 100644 --- a/src/compute_cluster_atom.h +++ b/src/compute_cluster_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(cluster/atom,ComputeClusterAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_CLUSTER_ATOM_H diff --git a/src/compute_cna_atom.h b/src/compute_cna_atom.h index e04ca3a41c..cc4544da44 100644 --- a/src/compute_cna_atom.h +++ b/src/compute_cna_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(cna/atom,ComputeCNAAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_CNA_ATOM_H diff --git a/src/compute_com.h b/src/compute_com.h index d45f363749..ddc4c4f037 100644 --- a/src/compute_com.h +++ b/src/compute_com.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(com,ComputeCOM) - +// clang-format on #else #ifndef LMP_COMPUTE_COM_H diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h index c009f71ad2..dd87203264 100644 --- a/src/compute_com_chunk.h +++ b/src/compute_com_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(com/chunk,ComputeCOMChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_COM_CHUNK_H diff --git a/src/compute_contact_atom.h b/src/compute_contact_atom.h index 67910ab340..0ddae3d618 100644 --- a/src/compute_contact_atom.h +++ b/src/compute_contact_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(contact/atom,ComputeContactAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_CONTACT_ATOM_H diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h index dd1815dac2..823ce2ba1e 100644 --- a/src/compute_coord_atom.h +++ b/src/compute_coord_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(coord/atom,ComputeCoordAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_COORD_ATOM_H diff --git a/src/compute_deprecated.h b/src/compute_deprecated.h index 9082c72eae..6a6a44558e 100644 --- a/src/compute_deprecated.h +++ b/src/compute_deprecated.h @@ -14,9 +14,9 @@ #ifdef COMPUTE_CLASS // list all deprecated and removed compute styles here - +// clang-format off ComputeStyle(DEPRECATED,ComputeDeprecated) - +// clang-format on #else #ifndef LMP_COMPUTE_DEPRECATED_H diff --git a/src/compute_dihedral.h b/src/compute_dihedral.h index 8f59108735..13f148a3bf 100644 --- a/src/compute_dihedral.h +++ b/src/compute_dihedral.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(dihedral,ComputeDihedral) - +// clang-format on #else #ifndef LMP_COMPUTE_DIHEDRAL_H diff --git a/src/compute_dihedral_local.h b/src/compute_dihedral_local.h index fd084dbd19..ca3d562c87 100644 --- a/src/compute_dihedral_local.h +++ b/src/compute_dihedral_local.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(dihedral/local,ComputeDihedralLocal) - +// clang-format on #else #ifndef LMP_COMPUTE_DIHEDRAL_LOCAL_H diff --git a/src/compute_dipole_chunk.h b/src/compute_dipole_chunk.h index 19c052367b..7f29da6b84 100644 --- a/src/compute_dipole_chunk.h +++ b/src/compute_dipole_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(dipole/chunk,ComputeDipoleChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_DIPOLE_CHUNK_H diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h index 212619d3ce..69e778919a 100644 --- a/src/compute_displace_atom.h +++ b/src/compute_displace_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(displace/atom,ComputeDisplaceAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_DISPLACE_ATOM_H diff --git a/src/compute_erotate_sphere.h b/src/compute_erotate_sphere.h index ef75084859..f5baa9c679 100644 --- a/src/compute_erotate_sphere.h +++ b/src/compute_erotate_sphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(erotate/sphere,ComputeERotateSphere) - +// clang-format on #else #ifndef LMP_COMPUTE_EROTATE_SPHERE_H diff --git a/src/compute_erotate_sphere_atom.h b/src/compute_erotate_sphere_atom.h index ee909c9151..2b707ae271 100644 --- a/src/compute_erotate_sphere_atom.h +++ b/src/compute_erotate_sphere_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(erotate/sphere/atom,ComputeErotateSphereAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_EROTATE_SPHERE_ATOM_H diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h index a8bc87c64e..2ca6b15147 100644 --- a/src/compute_fragment_atom.h +++ b/src/compute_fragment_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(fragment/atom,ComputeFragmentAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_FRAGMENT_ATOM_H diff --git a/src/compute_global_atom.h b/src/compute_global_atom.h index b47c0cce22..ed8a581d32 100644 --- a/src/compute_global_atom.h +++ b/src/compute_global_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(global/atom,ComputeGlobalAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_GLOBAL_ATOM_H diff --git a/src/compute_group_group.h b/src/compute_group_group.h index b579863a55..8cb9469a55 100644 --- a/src/compute_group_group.h +++ b/src/compute_group_group.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(group/group,ComputeGroupGroup) - +// clang-format on #else #ifndef LMP_COMPUTE_GROUP_GROUP_H diff --git a/src/compute_gyration.h b/src/compute_gyration.h index ad31f7b382..b6adfa7900 100644 --- a/src/compute_gyration.h +++ b/src/compute_gyration.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(gyration,ComputeGyration) - +// clang-format on #else #ifndef LMP_COMPUTE_GYRATION_H diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h index 7c1c15791a..138cd7623b 100644 --- a/src/compute_gyration_chunk.h +++ b/src/compute_gyration_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(gyration/chunk,ComputeGyrationChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_GYRATION_CHUNK_H diff --git a/src/compute_heat_flux.h b/src/compute_heat_flux.h index e31989840b..6456b295c5 100644 --- a/src/compute_heat_flux.h +++ b/src/compute_heat_flux.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(heat/flux,ComputeHeatFlux) - +// clang-format on #else #ifndef LMP_COMPUTE_HEAT_FLUX_H diff --git a/src/compute_hexorder_atom.h b/src/compute_hexorder_atom.h index 194ae35c4e..c6cddd9b35 100644 --- a/src/compute_hexorder_atom.h +++ b/src/compute_hexorder_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(hexorder/atom,ComputeHexOrderAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_HEXORDER_ATOM_H diff --git a/src/compute_improper.h b/src/compute_improper.h index 7b66bd9aca..e87beb5894 100644 --- a/src/compute_improper.h +++ b/src/compute_improper.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(improper,ComputeImproper) - +// clang-format on #else #ifndef LMP_COMPUTE_IMPROPER_H diff --git a/src/compute_improper_local.h b/src/compute_improper_local.h index 1ff26b912e..c644dca965 100644 --- a/src/compute_improper_local.h +++ b/src/compute_improper_local.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(improper/local,ComputeImproperLocal) - +// clang-format on #else #ifndef LMP_COMPUTE_IMPROPER_LOCAL_H diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h index bf42bb66f3..a930bd3161 100644 --- a/src/compute_inertia_chunk.h +++ b/src/compute_inertia_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(inertia/chunk,ComputeInertiaChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_INERTIA_CHUNK_H diff --git a/src/compute_ke.h b/src/compute_ke.h index 6561146d29..f6a53417e0 100644 --- a/src/compute_ke.h +++ b/src/compute_ke.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(ke,ComputeKE) - +// clang-format on #else #ifndef LMP_COMPUTE_KE_H diff --git a/src/compute_ke_atom.h b/src/compute_ke_atom.h index 9444aec7f6..8d23408faa 100644 --- a/src/compute_ke_atom.h +++ b/src/compute_ke_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(ke/atom,ComputeKEAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_KE_ATOM_H diff --git a/src/compute_msd.h b/src/compute_msd.h index 3022369256..b1eda5bbd4 100644 --- a/src/compute_msd.h +++ b/src/compute_msd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(msd,ComputeMSD) - +// clang-format on #else #ifndef LMP_COMPUTE_MSD_H diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h index 657cf45ab4..b5e3fd929c 100644 --- a/src/compute_msd_chunk.h +++ b/src/compute_msd_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(msd/chunk,ComputeMSDChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_MSD_CHUNK_H diff --git a/src/compute_omega_chunk.h b/src/compute_omega_chunk.h index ae4fb9d682..18d6d784c7 100644 --- a/src/compute_omega_chunk.h +++ b/src/compute_omega_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(omega/chunk,ComputeOmegaChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_OMEGA_CHUNK_H diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index 7ddc45253a..dd7e264394 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(orientorder/atom,ComputeOrientOrderAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_ORIENTORDER_ATOM_H diff --git a/src/compute_pair.h b/src/compute_pair.h index 565b25c84d..214d0e7d07 100644 --- a/src/compute_pair.h +++ b/src/compute_pair.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(pair,ComputePair) - +// clang-format on #else #ifndef LMP_COMPUTE_PAIR_H diff --git a/src/compute_pair_local.h b/src/compute_pair_local.h index e23cd2e67a..003d6129d5 100644 --- a/src/compute_pair_local.h +++ b/src/compute_pair_local.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(pair/local,ComputePairLocal) - +// clang-format on #else #ifndef LMP_COMPUTE_PAIR_LOCAL_H diff --git a/src/compute_pe.h b/src/compute_pe.h index 21c0eaaebc..08353a5055 100644 --- a/src/compute_pe.h +++ b/src/compute_pe.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(pe,ComputePE) - +// clang-format on #else #ifndef LMP_COMPUTE_PE_H diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h index 781aeecc0f..86844eaa7a 100644 --- a/src/compute_pe_atom.h +++ b/src/compute_pe_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(pe/atom,ComputePEAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_PE_ATOM_H diff --git a/src/compute_pressure.h b/src/compute_pressure.h index fc67b1b699..44a5f73c21 100644 --- a/src/compute_pressure.h +++ b/src/compute_pressure.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(pressure,ComputePressure) - +// clang-format on #else #ifndef LMP_COMPUTE_PRESSURE_H diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index dc2bf92817..5f8a91c217 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(property/atom,ComputePropertyAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_PROPERTY_ATOM_H diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h index aef41ce719..b441c998a6 100644 --- a/src/compute_property_chunk.h +++ b/src/compute_property_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(property/chunk,ComputePropertyChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_CHUNK_MOLECULE_H diff --git a/src/compute_property_local.h b/src/compute_property_local.h index 085e2e1f7a..3dc2ac8366 100644 --- a/src/compute_property_local.h +++ b/src/compute_property_local.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(property/local,ComputePropertyLocal) - +// clang-format on #else #ifndef LMP_COMPUTE_PROPERTY_LOCAL_H diff --git a/src/compute_rdf.h b/src/compute_rdf.h index f1cbc0e512..3c39061ca0 100644 --- a/src/compute_rdf.h +++ b/src/compute_rdf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(rdf,ComputeRDF) - +// clang-format on #else #ifndef LMP_COMPUTE_RDF_H diff --git a/src/compute_reduce.h b/src/compute_reduce.h index 09a83ace11..f3f9019b75 100644 --- a/src/compute_reduce.h +++ b/src/compute_reduce.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(reduce,ComputeReduce) - +// clang-format on #else #ifndef LMP_COMPUTE_REDUCE_H diff --git a/src/compute_reduce_chunk.h b/src/compute_reduce_chunk.h index 886dc61542..0cbf82b960 100644 --- a/src/compute_reduce_chunk.h +++ b/src/compute_reduce_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(reduce/chunk,ComputeReduceChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_REDUCE_CHUNK_H diff --git a/src/compute_reduce_region.h b/src/compute_reduce_region.h index 02f58b7424..823911568e 100644 --- a/src/compute_reduce_region.h +++ b/src/compute_reduce_region.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(reduce/region,ComputeReduceRegion) - +// clang-format on #else #ifndef LMP_COMPUTE_REDUCE_REGION_H diff --git a/src/compute_slice.h b/src/compute_slice.h index 3ffc5d52b5..976f435b03 100644 --- a/src/compute_slice.h +++ b/src/compute_slice.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(slice,ComputeSlice) - +// clang-format on #else #ifndef LMP_COMPUTE_SLICE_H diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h index b22b021f69..f494cbc552 100644 --- a/src/compute_stress_atom.h +++ b/src/compute_stress_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(stress/atom,ComputeStressAtom) - +// clang-format on #else #ifndef LMP_COMPUTE_STRESS_ATOM_H diff --git a/src/compute_temp.h b/src/compute_temp.h index 520c7e5027..15c230736b 100644 --- a/src/compute_temp.h +++ b/src/compute_temp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp,ComputeTemp) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_H diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h index ac3c76b660..d2daf43dd8 100644 --- a/src/compute_temp_chunk.h +++ b/src/compute_temp_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/chunk,ComputeTempChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_CHUNK_H diff --git a/src/compute_temp_com.h b/src/compute_temp_com.h index 95c3d41b7b..f3d696cc61 100644 --- a/src/compute_temp_com.h +++ b/src/compute_temp_com.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/com,ComputeTempCOM) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_COM_H diff --git a/src/compute_temp_deform.h b/src/compute_temp_deform.h index 836a858a70..fcef9c4c21 100644 --- a/src/compute_temp_deform.h +++ b/src/compute_temp_deform.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/deform,ComputeTempDeform) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_DEFORM_H diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h index d4a6e78352..294befaa62 100644 --- a/src/compute_temp_partial.h +++ b/src/compute_temp_partial.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/partial,ComputeTempPartial) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_PARTIAL_H diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h index d82fbd780e..2450408544 100644 --- a/src/compute_temp_profile.h +++ b/src/compute_temp_profile.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/profile,ComputeTempProfile) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_PROFILE_H diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h index cebf73c001..33ca192d81 100644 --- a/src/compute_temp_ramp.h +++ b/src/compute_temp_ramp.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/ramp,ComputeTempRamp) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_RAMP_H diff --git a/src/compute_temp_region.h b/src/compute_temp_region.h index a7cc343a91..ec5966f9bc 100644 --- a/src/compute_temp_region.h +++ b/src/compute_temp_region.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/region,ComputeTempRegion) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_REGION_H diff --git a/src/compute_temp_sphere.h b/src/compute_temp_sphere.h index 2bd6553033..a9a24d49c6 100644 --- a/src/compute_temp_sphere.h +++ b/src/compute_temp_sphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(temp/sphere,ComputeTempSphere) - +// clang-format on #else #ifndef LMP_COMPUTE_TEMP_SPHERE_H diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h index e05be3b578..a90288f9be 100644 --- a/src/compute_torque_chunk.h +++ b/src/compute_torque_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(torque/chunk,ComputeTorqueChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_TORQUE_CHUNK_H diff --git a/src/compute_vacf.h b/src/compute_vacf.h index 4e1ed0c858..aed70fc4fb 100644 --- a/src/compute_vacf.h +++ b/src/compute_vacf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(vacf,ComputeVACF) - +// clang-format on #else #ifndef LMP_COMPUTE_VACF_H diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h index eeaf017502..973e696b18 100644 --- a/src/compute_vcm_chunk.h +++ b/src/compute_vcm_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(vcm/chunk,ComputeVCMChunk) - +// clang-format on #else #ifndef LMP_COMPUTE_VCM_CHUNK_H diff --git a/src/create_atoms.h b/src/create_atoms.h index 0d3ba58721..238a7ea352 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(create_atoms,CreateAtoms) - +// clang-format on #else #ifndef LMP_CREATE_ATOMS_H diff --git a/src/create_bonds.h b/src/create_bonds.h index b39ed00832..05a45dc6eb 100644 --- a/src/create_bonds.h +++ b/src/create_bonds.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(create_bonds,CreateBonds) - +// clang-format on #else #ifndef LMP_CREATE_BONDS_H diff --git a/src/create_box.h b/src/create_box.h index 2d9eb10f26..d57f256772 100644 --- a/src/create_box.h +++ b/src/create_box.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(create_box,CreateBox) - +// clang-format on #else #ifndef LMP_CREATE_BOX_H diff --git a/src/delete_atoms.h b/src/delete_atoms.h index f6e889fd80..c0b8f5afa5 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(delete_atoms,DeleteAtoms) - +// clang-format on #else #ifndef LMP_DELETE_ATOMS_H diff --git a/src/delete_bonds.h b/src/delete_bonds.h index 563da5057a..d33321ffd1 100644 --- a/src/delete_bonds.h +++ b/src/delete_bonds.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(delete_bonds,DeleteBonds) - +// clang-format on #else #ifndef LMP_DELETE_BONDS_H diff --git a/src/deprecated.h b/src/deprecated.h index 42d8cca42f..966dd1c5d0 100644 --- a/src/deprecated.h +++ b/src/deprecated.h @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(DEPRECATED,Deprecated) CommandStyle(reset_ids,Deprecated) CommandStyle(kim_init,Deprecated) @@ -20,7 +20,7 @@ CommandStyle(kim_interactions,Deprecated) CommandStyle(kim_param,Deprecated) CommandStyle(kim_property,Deprecated) CommandStyle(kim_query,Deprecated) - +// clang-format on #else #ifndef LMP_DEPRECATED_H diff --git a/src/dihedral_deprecated.h b/src/dihedral_deprecated.h index 8aa95d4525..3ba410ba78 100644 --- a/src/dihedral_deprecated.h +++ b/src/dihedral_deprecated.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(DEPRECATED,DihedralDeprecated) - +// clang-format on #else #ifndef LMP_DIHEDRAL_DEPRECATED_H diff --git a/src/dihedral_hybrid.h b/src/dihedral_hybrid.h index 6904e8ecbe..b2856ea3cc 100644 --- a/src/dihedral_hybrid.h +++ b/src/dihedral_hybrid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(hybrid,DihedralHybrid) - +// clang-format on #else #ifndef LMP_DIHEDRAL_HYBRID_H diff --git a/src/dihedral_zero.h b/src/dihedral_zero.h index 4609ba60d9..bba109c9d3 100644 --- a/src/dihedral_zero.h +++ b/src/dihedral_zero.h @@ -16,9 +16,9 @@ ------------------------------------------------------------------------- */ #ifdef DIHEDRAL_CLASS - +// clang-format off DihedralStyle(zero,DihedralZero) - +// clang-format on #else #ifndef LMP_DIHEDRAL_ZERO_H diff --git a/src/displace_atoms.h b/src/displace_atoms.h index fecbc0ade3..4654ab34a7 100644 --- a/src/displace_atoms.h +++ b/src/displace_atoms.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(displace_atoms,DisplaceAtoms) - +// clang-format on #else #ifndef LMP_DISPLACE_ATOMS_H diff --git a/src/dump_atom.h b/src/dump_atom.h index 5d95cff7b9..d5b7bf2144 100644 --- a/src/dump_atom.h +++ b/src/dump_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(atom,DumpAtom) - +// clang-format on #else #ifndef LMP_DUMP_ATOM_H diff --git a/src/dump_cfg.h b/src/dump_cfg.h index f42cbf4611..b1dd7aa3d4 100644 --- a/src/dump_cfg.h +++ b/src/dump_cfg.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(cfg,DumpCFG) - +// clang-format on #else #ifndef LMP_DUMP_CFG_H diff --git a/src/dump_custom.h b/src/dump_custom.h index f8890c036a..b40d85dcdb 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(custom,DumpCustom) - +// clang-format on #else #ifndef LMP_DUMP_CUSTOM_H diff --git a/src/dump_dcd.h b/src/dump_dcd.h index 7b32b8f17c..8ccac8e0f6 100644 --- a/src/dump_dcd.h +++ b/src/dump_dcd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(dcd,DumpDCD) - +// clang-format on #else #ifndef LMP_DUMP_DCD_H diff --git a/src/dump_deprecated.h b/src/dump_deprecated.h index 7b2f35728f..7fef34c7ac 100644 --- a/src/dump_deprecated.h +++ b/src/dump_deprecated.h @@ -14,9 +14,9 @@ #ifdef DUMP_CLASS // list all deprecated and removed dump styles here - +// clang-format off DumpStyle(DEPRECATED,DumpDeprecated) - +// clang-format on #else #ifndef LMP_DUMP_DEPRECATED_H diff --git a/src/dump_image.h b/src/dump_image.h index 528aa9a8f7..2fdd1163ed 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(image,DumpImage) - +// clang-format on #else #ifndef LMP_DUMP_IMAGE_H diff --git a/src/dump_local.h b/src/dump_local.h index 470f37a99c..76f00273f5 100644 --- a/src/dump_local.h +++ b/src/dump_local.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(local,DumpLocal) - +// clang-format on #else #ifndef LMP_DUMP_LOCAL_H diff --git a/src/dump_movie.h b/src/dump_movie.h index e65d11cbc4..526489d6f0 100644 --- a/src/dump_movie.h +++ b/src/dump_movie.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(movie,DumpMovie) - +// clang-format on #else #ifndef LMP_DUMP_MOVIE_H diff --git a/src/dump_xyz.h b/src/dump_xyz.h index 1733ce3c48..f8ade9fcf2 100644 --- a/src/dump_xyz.h +++ b/src/dump_xyz.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef DUMP_CLASS - +// clang-format off DumpStyle(xyz,DumpXYZ) - +// clang-format on #else #ifndef LMP_DUMP_XYZ_H diff --git a/src/fix_adapt.h b/src/fix_adapt.h index 18e1837160..2bae4c7b9f 100644 --- a/src/fix_adapt.h +++ b/src/fix_adapt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(adapt,FixAdapt) - +// clang-format on #else #ifndef LMP_FIX_ADAPT_H diff --git a/src/fix_addforce.h b/src/fix_addforce.h index da7890bf6e..8787115ff1 100644 --- a/src/fix_addforce.h +++ b/src/fix_addforce.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(addforce,FixAddForce) - +// clang-format on #else #ifndef LMP_FIX_ADDFORCE_H diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h index a24da0878e..71b65aec3b 100644 --- a/src/fix_ave_atom.h +++ b/src/fix_ave_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ave/atom,FixAveAtom) - +// clang-format on #else #ifndef LMP_FIX_AVE_ATOM_H diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h index 09424f21c7..6b9f9d2d3d 100644 --- a/src/fix_ave_chunk.h +++ b/src/fix_ave_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ave/chunk,FixAveChunk) - +// clang-format on #else #ifndef LMP_FIX_AVE_CHUNK_H diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 3a44ed141a..6035f684a2 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ave/correlate,FixAveCorrelate) - +// clang-format on #else #ifndef LMP_FIX_AVE_CORRELATE_H diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index 52c42a52e7..b944841a2e 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ave/histo,FixAveHisto) - +// clang-format on #else #ifndef LMP_FIX_AVE_HISTO_H diff --git a/src/fix_ave_histo_weight.h b/src/fix_ave_histo_weight.h index f7b54204bb..24099d6552 100644 --- a/src/fix_ave_histo_weight.h +++ b/src/fix_ave_histo_weight.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ave/histo/weight,FixAveHistoWeight) - +// clang-format on #else #ifndef LMP_FIX_AVE_HISTO_WEIGHT_H diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index a1658e0037..45d8a26cc9 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(ave/time,FixAveTime) - +// clang-format on #else #ifndef LMP_FIX_AVE_TIME_H diff --git a/src/fix_aveforce.h b/src/fix_aveforce.h index 0c6c28224f..7ae80e5447 100644 --- a/src/fix_aveforce.h +++ b/src/fix_aveforce.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(aveforce,FixAveForce) - +// clang-format on #else #ifndef LMP_FIX_AVEFORCE_H diff --git a/src/fix_balance.h b/src/fix_balance.h index 588ce9892f..4fc346a4aa 100644 --- a/src/fix_balance.h +++ b/src/fix_balance.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(balance,FixBalance) - +// clang-format on #else #ifndef LMP_FIX_BALANCE_H diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h index 19fa2f8db5..7bade22511 100644 --- a/src/fix_box_relax.h +++ b/src/fix_box_relax.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(box/relax,FixBoxRelax) - +// clang-format on #else #ifndef LMP_FIX_BOX_RELAX_H diff --git a/src/fix_controller.h b/src/fix_controller.h index 1c98b3bbf9..3d9b84fb8b 100644 --- a/src/fix_controller.h +++ b/src/fix_controller.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(controller,FixController) - +// clang-format on #else #ifndef LMP_FIX_CONTROLLER_H diff --git a/src/fix_deform.h b/src/fix_deform.h index ebec11a57a..5490d8dc40 100644 --- a/src/fix_deform.h +++ b/src/fix_deform.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(deform,FixDeform) - +// clang-format on #else #ifndef LMP_FIX_DEFORM_H diff --git a/src/fix_deprecated.h b/src/fix_deprecated.h index aa2bcad6c2..a445126b8f 100644 --- a/src/fix_deprecated.h +++ b/src/fix_deprecated.h @@ -14,11 +14,11 @@ #ifdef FIX_CLASS // list all deprecated and removed fix styles here - +// clang-format off FixStyle(DEPRECATED,FixDeprecated) FixStyle(ave/spatial,FixDeprecated) FixStyle(ave/spatial/sphere,FixDeprecated) - +// clang-format on #else #ifndef LMP_FIX_DEPRECATED_H diff --git a/src/fix_drag.h b/src/fix_drag.h index ff4bae1a66..0d640a0ebd 100644 --- a/src/fix_drag.h +++ b/src/fix_drag.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(drag,FixDrag) - +// clang-format on #else #ifndef LMP_FIX_DRAG_H diff --git a/src/fix_dt_reset.h b/src/fix_dt_reset.h index 54638d32aa..1d5fa43731 100644 --- a/src/fix_dt_reset.h +++ b/src/fix_dt_reset.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(dt/reset,FixDtReset) - +// clang-format on #else #ifndef LMP_FIX_DT_RESET_H diff --git a/src/fix_dummy.h b/src/fix_dummy.h index 485d676bb5..edc6aa410d 100644 --- a/src/fix_dummy.h +++ b/src/fix_dummy.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(DUMMY,FixDummy) - +// clang-format on #else #ifndef LMP_FIX_DUMMY_H diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h index 6cb0dada35..d56a08b889 100644 --- a/src/fix_enforce2d.h +++ b/src/fix_enforce2d.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(enforce2d,FixEnforce2D) - +// clang-format on #else #ifndef LMP_FIX_ENFORCE2D_H diff --git a/src/fix_external.h b/src/fix_external.h index 33da5ea526..b86535928b 100644 --- a/src/fix_external.h +++ b/src/fix_external.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(external,FixExternal) - +// clang-format on #else #ifndef LMP_FIX_EXTERNAL_H diff --git a/src/fix_gravity.h b/src/fix_gravity.h index f1b1995ae4..b3bfa6ef36 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(gravity,FixGravity) - +// clang-format on #else #ifndef LMP_FIX_GRAVITY_H diff --git a/src/fix_group.h b/src/fix_group.h index 9e2dd370bc..091832d2b0 100644 --- a/src/fix_group.h +++ b/src/fix_group.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(GROUP,FixGroup) - +// clang-format on #else #ifndef LMP_FIX_GROUP_H diff --git a/src/fix_halt.h b/src/fix_halt.h index 67f8be6d3c..5769dbfd2b 100644 --- a/src/fix_halt.h +++ b/src/fix_halt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(halt,FixHalt) - +// clang-format on #else #ifndef LMP_FIX_HALT_H diff --git a/src/fix_heat.h b/src/fix_heat.h index 31594e7de9..726720f714 100644 --- a/src/fix_heat.h +++ b/src/fix_heat.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(heat,FixHeat) - +// clang-format on #else #ifndef LMP_FIX_HEAT_H diff --git a/src/fix_indent.h b/src/fix_indent.h index 9cf833cb54..3adfad53a8 100644 --- a/src/fix_indent.h +++ b/src/fix_indent.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(indent,FixIndent) - +// clang-format on #else #ifndef LMP_FIX_INDENT_H diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 8d787fcd86..4d63d3727b 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(langevin,FixLangevin) - +// clang-format on #else #ifndef LMP_FIX_LANGEVIN_H diff --git a/src/fix_lineforce.h b/src/fix_lineforce.h index 0d56743047..d1fbecdc49 100644 --- a/src/fix_lineforce.h +++ b/src/fix_lineforce.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(lineforce,FixLineForce) - +// clang-format on #else #ifndef LMP_FIX_LINEFORCE_H diff --git a/src/fix_minimize.h b/src/fix_minimize.h index 6b9aaa7936..706b2817be 100644 --- a/src/fix_minimize.h +++ b/src/fix_minimize.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(MINIMIZE,FixMinimize) - +// clang-format on #else #ifndef LMP_FIX_MINIMIZE_H diff --git a/src/fix_momentum.h b/src/fix_momentum.h index 1c0de195d4..9a7bcaa5c3 100644 --- a/src/fix_momentum.h +++ b/src/fix_momentum.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(momentum,FixMomentum) - +// clang-format on #else #ifndef LMP_FIX_MOMENTUM_H diff --git a/src/fix_move.h b/src/fix_move.h index 67b50ec3fa..0cbf16ffda 100644 --- a/src/fix_move.h +++ b/src/fix_move.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(move,FixMove) - +// clang-format on #else #ifndef LMP_FIX_MOVE_H diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h index 57391cfa9a..eae7a7bd84 100644 --- a/src/fix_neigh_history.h +++ b/src/fix_neigh_history.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(NEIGH_HISTORY,FixNeighHistory) - +// clang-format on #else #ifndef LMP_FIX_NEIGH_HISTORY_H diff --git a/src/fix_nph.h b/src/fix_nph.h index eb20844a1b..f1d24eda92 100644 --- a/src/fix_nph.h +++ b/src/fix_nph.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nph,FixNPH) - +// clang-format on #else #ifndef LMP_FIX_NPH_H diff --git a/src/fix_nph_sphere.h b/src/fix_nph_sphere.h index 5bfa68b2fc..245712bfdd 100644 --- a/src/fix_nph_sphere.h +++ b/src/fix_nph_sphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nph/sphere,FixNPHSphere) - +// clang-format on #else #ifndef LMP_FIX_NPH_SPHERE_H diff --git a/src/fix_npt.h b/src/fix_npt.h index 137c44e8bc..dc70f95294 100644 --- a/src/fix_npt.h +++ b/src/fix_npt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt,FixNPT) - +// clang-format on #else #ifndef LMP_FIX_NPT_H diff --git a/src/fix_npt_sphere.h b/src/fix_npt_sphere.h index 4d49399cff..9c81b7dab5 100644 --- a/src/fix_npt_sphere.h +++ b/src/fix_npt_sphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(npt/sphere,FixNPTSphere) - +// clang-format on #else #ifndef LMP_FIX_NPT_SPHERE_H diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index e00edf3ee2..2dbd1e4798 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(numdiff,FixNumDiff) - +// clang-format on #else #ifndef LMP_FIX_NUMDIFF_H diff --git a/src/fix_nve.h b/src/fix_nve.h index b453c0d2b1..0c4ac1c05b 100644 --- a/src/fix_nve.h +++ b/src/fix_nve.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve,FixNVE) - +// clang-format on #else #ifndef LMP_FIX_NVE_H diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index 5b69d1532c..253d7ebe14 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/limit,FixNVELimit) - +// clang-format on #else #ifndef LMP_FIX_NVE_LIMIT_H diff --git a/src/fix_nve_noforce.h b/src/fix_nve_noforce.h index da4e8c5246..8408b091d3 100644 --- a/src/fix_nve_noforce.h +++ b/src/fix_nve_noforce.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/noforce,FixNVENoforce) - +// clang-format on #else #ifndef LMP_FIX_NVE_NOFORCE_H diff --git a/src/fix_nve_sphere.h b/src/fix_nve_sphere.h index bbd2245b99..b1f34c9e7d 100644 --- a/src/fix_nve_sphere.h +++ b/src/fix_nve_sphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nve/sphere,FixNVESphere) - +// clang-format on #else #ifndef LMP_FIX_NVE_SPHERE_H diff --git a/src/fix_nvt.h b/src/fix_nvt.h index ec5707e4ea..d3fc4d2f51 100644 --- a/src/fix_nvt.h +++ b/src/fix_nvt.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt,FixNVT) - +// clang-format on #else #ifndef LMP_FIX_NVT_H diff --git a/src/fix_nvt_sllod.h b/src/fix_nvt_sllod.h index 40794b67ee..5c1bf9638f 100644 --- a/src/fix_nvt_sllod.h +++ b/src/fix_nvt_sllod.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/sllod,FixNVTSllod) - +// clang-format on #else #ifndef LMP_FIX_NVT_SLLOD_H diff --git a/src/fix_nvt_sphere.h b/src/fix_nvt_sphere.h index 0c34f89186..a2a76f9c3c 100644 --- a/src/fix_nvt_sphere.h +++ b/src/fix_nvt_sphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(nvt/sphere,FixNVTSphere) - +// clang-format on #else #ifndef LMP_FIX_NVT_SPHERE_H diff --git a/src/fix_planeforce.h b/src/fix_planeforce.h index f0c3fa3de6..7e7366848f 100644 --- a/src/fix_planeforce.h +++ b/src/fix_planeforce.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(planeforce,FixPlaneForce) - +// clang-format on #else #ifndef LMP_FIX_PLANEFORCE_H diff --git a/src/fix_press_berendsen.h b/src/fix_press_berendsen.h index 1849957c6b..f7a8cf2d98 100644 --- a/src/fix_press_berendsen.h +++ b/src/fix_press_berendsen.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(press/berendsen,FixPressBerendsen) - +// clang-format on #else #ifndef LMP_FIX_PRESS_BERENDSEN_H diff --git a/src/fix_print.h b/src/fix_print.h index c806e50385..0c2b9b53c1 100644 --- a/src/fix_print.h +++ b/src/fix_print.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(print,FixPrint) - +// clang-format on #else #ifndef LMP_FIX_PRINT_H diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index 68ca40d41e..be4191db9c 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(property/atom,FixPropertyAtom) - +// clang-format on #else #ifndef LMP_FIX_PROPERTY_ATOM_H diff --git a/src/fix_read_restart.h b/src/fix_read_restart.h index f33d08680a..9d56107fff 100644 --- a/src/fix_read_restart.h +++ b/src/fix_read_restart.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(READ_RESTART,FixReadRestart) - +// clang-format on #else #ifndef LMP_FIX_READ_RESTART_H diff --git a/src/fix_recenter.h b/src/fix_recenter.h index 6f0f3f9e13..d4857eb500 100644 --- a/src/fix_recenter.h +++ b/src/fix_recenter.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(recenter,FixRecenter) - +// clang-format on #else #ifndef LMP_FIX_RECENTER_H diff --git a/src/fix_respa.h b/src/fix_respa.h index 62788ea187..cc2a8ef1ff 100644 --- a/src/fix_respa.h +++ b/src/fix_respa.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(RESPA,FixRespa) - +// clang-format on #else #ifndef LMP_FIX_RESPA_H diff --git a/src/fix_restrain.h b/src/fix_restrain.h index 63f64ba4bf..a515847cb7 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(restrain,FixRestrain) - +// clang-format on #else #ifndef LMP_FIX_RESTRAIN_H diff --git a/src/fix_setforce.h b/src/fix_setforce.h index 9b479b6cf0..863dfa7bf4 100644 --- a/src/fix_setforce.h +++ b/src/fix_setforce.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(setforce,FixSetForce) - +// clang-format on #else #ifndef LMP_FIX_SET_FORCE_H diff --git a/src/fix_spring.h b/src/fix_spring.h index 8373dc80b4..37a9e91434 100644 --- a/src/fix_spring.h +++ b/src/fix_spring.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(spring,FixSpring) - +// clang-format on #else #ifndef LMP_FIX_SPRING_H diff --git a/src/fix_spring_chunk.h b/src/fix_spring_chunk.h index 87d798e7f9..19d9c3c2fa 100644 --- a/src/fix_spring_chunk.h +++ b/src/fix_spring_chunk.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(spring/chunk,FixSpringChunk) - +// clang-format on #else #ifndef LMP_FIX_SPRING_CHUNK_H diff --git a/src/fix_spring_rg.h b/src/fix_spring_rg.h index a19a852d80..1f0f18719b 100644 --- a/src/fix_spring_rg.h +++ b/src/fix_spring_rg.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(spring/rg,FixSpringRG) - +// clang-format on #else #ifndef LMP_FIX_SPRING_RG_H diff --git a/src/fix_spring_self.h b/src/fix_spring_self.h index a4ad306e8d..df98b3fa1b 100644 --- a/src/fix_spring_self.h +++ b/src/fix_spring_self.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(spring/self,FixSpringSelf) - +// clang-format on #else #ifndef LMP_FIX_SPRING_SELF_H diff --git a/src/fix_store.h b/src/fix_store.h index ce0055147a..e7274dcba3 100644 --- a/src/fix_store.h +++ b/src/fix_store.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(STORE,FixStore) - +// clang-format on #else #ifndef LMP_FIX_STORE_H diff --git a/src/fix_store_force.h b/src/fix_store_force.h index 197fa19c2c..d1e2360b54 100644 --- a/src/fix_store_force.h +++ b/src/fix_store_force.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(store/force,FixStoreForce) - +// clang-format on #else #ifndef LMP_FIX_STORE_FORCE_H diff --git a/src/fix_store_state.h b/src/fix_store_state.h index 8deb407408..5e22f09ae6 100644 --- a/src/fix_store_state.h +++ b/src/fix_store_state.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(store/state,FixStoreState) - +// clang-format on #else #ifndef LMP_FIX_STORE_STATE_H diff --git a/src/fix_temp_berendsen.h b/src/fix_temp_berendsen.h index 625408b1b9..9b77848350 100644 --- a/src/fix_temp_berendsen.h +++ b/src/fix_temp_berendsen.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(temp/berendsen,FixTempBerendsen) - +// clang-format on #else #ifndef LMP_FIX_TEMP_BERENDSEN_H diff --git a/src/fix_temp_csld.h b/src/fix_temp_csld.h index d4e5f206d7..e9b6c16ac4 100644 --- a/src/fix_temp_csld.h +++ b/src/fix_temp_csld.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(temp/csld,FixTempCSLD) - +// clang-format on #else #ifndef LMP_FIX_TEMP_CSLD_H diff --git a/src/fix_temp_csvr.h b/src/fix_temp_csvr.h index da61789f6c..3402521b00 100644 --- a/src/fix_temp_csvr.h +++ b/src/fix_temp_csvr.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(temp/csvr,FixTempCSVR) - +// clang-format on #else #ifndef LMP_FIX_TEMP_CSVR_H diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h index 3f2f0ac174..6687760708 100644 --- a/src/fix_temp_rescale.h +++ b/src/fix_temp_rescale.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(temp/rescale,FixTempRescale) - +// clang-format on #else #ifndef LMP_FIX_TEMP_RESCALE_H diff --git a/src/fix_tmd.h b/src/fix_tmd.h index c1151734d7..b43ea60d90 100644 --- a/src/fix_tmd.h +++ b/src/fix_tmd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(tmd,FixTMD) - +// clang-format on #else #ifndef LMP_FIX_TMD_H diff --git a/src/fix_vector.h b/src/fix_vector.h index 8859870b71..1793fb3769 100644 --- a/src/fix_vector.h +++ b/src/fix_vector.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(vector,FixVector) - +// clang-format on #else #ifndef LMP_FIX_VECTOR_H diff --git a/src/fix_viscous.h b/src/fix_viscous.h index 7ce58c1c86..5a8ff1a6ff 100644 --- a/src/fix_viscous.h +++ b/src/fix_viscous.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(viscous,FixViscous) - +// clang-format on #else #ifndef LMP_FIX_VISCOUS_H diff --git a/src/fix_wall_harmonic.h b/src/fix_wall_harmonic.h index 32a458c1ba..a6359486e1 100644 --- a/src/fix_wall_harmonic.h +++ b/src/fix_wall_harmonic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/harmonic,FixWallHarmonic) - +// clang-format on #else #ifndef LMP_FIX_WALL_HARMONIC_H diff --git a/src/fix_wall_lj1043.h b/src/fix_wall_lj1043.h index 502fac293d..b93a985e7c 100644 --- a/src/fix_wall_lj1043.h +++ b/src/fix_wall_lj1043.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/lj1043,FixWallLJ1043) - +// clang-format on #else #ifndef LMP_FIX_WALL_LJ1043_H diff --git a/src/fix_wall_lj126.h b/src/fix_wall_lj126.h index 8f833fa077..5a4aa7957b 100644 --- a/src/fix_wall_lj126.h +++ b/src/fix_wall_lj126.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/lj126,FixWallLJ126) - +// clang-format on #else #ifndef LMP_FIX_WALL_LJ126_H diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h index 1942464997..6854ab063c 100644 --- a/src/fix_wall_lj93.h +++ b/src/fix_wall_lj93.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/lj93,FixWallLJ93) - +// clang-format on #else #ifndef LMP_FIX_WALL_LJ93_H diff --git a/src/fix_wall_morse.h b/src/fix_wall_morse.h index 1106ee85be..4d92a3714d 100644 --- a/src/fix_wall_morse.h +++ b/src/fix_wall_morse.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/morse,FixWallMorse) - +// clang-format on #else #ifndef LMP_FIX_WALL_MORSE_H diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h index 409cc984ae..68ceb86a41 100644 --- a/src/fix_wall_reflect.h +++ b/src/fix_wall_reflect.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/reflect,FixWallReflect) - +// clang-format on #else #ifndef LMP_FIX_WALL_REFLECT_H diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index 36b19bb2ff..2b8f2afc90 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS - +// clang-format off FixStyle(wall/region,FixWallRegion) - +// clang-format on #else #ifndef LMP_FIX_WALL_REGION_H diff --git a/src/improper_deprecated.h b/src/improper_deprecated.h index 6f3e777dcb..fee2f3b901 100644 --- a/src/improper_deprecated.h +++ b/src/improper_deprecated.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(DEPRECATED,ImproperDeprecated) - +// clang-format on #else #ifndef LMP_IMPROPER_DEPRECATED_H diff --git a/src/improper_hybrid.h b/src/improper_hybrid.h index f208a7055e..c8b8cab29d 100644 --- a/src/improper_hybrid.h +++ b/src/improper_hybrid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(hybrid,ImproperHybrid) - +// clang-format on #else #ifndef LMP_IMPROPER_HYBRID_H diff --git a/src/improper_zero.h b/src/improper_zero.h index 78c560ba13..ce3d5586de 100644 --- a/src/improper_zero.h +++ b/src/improper_zero.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef IMPROPER_CLASS - +// clang-format off ImproperStyle(zero,ImproperZero) - +// clang-format on #else #ifndef LMP_IMPROPER_ZERO_H diff --git a/src/info.h b/src/info.h index 9eb84d9312..a9612550c2 100644 --- a/src/info.h +++ b/src/info.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(info,Info) - +// clang-format on #else #ifndef LMP_INFO_H diff --git a/src/kspace_deprecated.h b/src/kspace_deprecated.h index ff127ea492..3bdd3e77ab 100644 --- a/src/kspace_deprecated.h +++ b/src/kspace_deprecated.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef KSPACE_CLASS - +// clang-format off KSpaceStyle(DEPRECATED,KSpaceDeprecated) - +// clang-format on #else #ifndef LMP_KSPACE_DEPRECATED_H diff --git a/src/min_cg.h b/src/min_cg.h index 269726f803..3b5f323b1d 100644 --- a/src/min_cg.h +++ b/src/min_cg.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef MINIMIZE_CLASS - +// clang-format off MinimizeStyle(cg,MinCG) - +// clang-format on #else #ifndef LMP_MIN_CG_H diff --git a/src/min_fire.h b/src/min_fire.h index 18d64ff310..8f58eb662e 100644 --- a/src/min_fire.h +++ b/src/min_fire.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef MINIMIZE_CLASS - +// clang-format off MinimizeStyle(fire,MinFire) - +// clang-format on #else #ifndef LMP_MIN_FIRE_H diff --git a/src/min_fire_old.h b/src/min_fire_old.h index f46ff463b5..f9b966892d 100644 --- a/src/min_fire_old.h +++ b/src/min_fire_old.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef MINIMIZE_CLASS - +// clang-format off MinimizeStyle(fire/old,MinFireOld) - +// clang-format on #else #ifndef LMP_MIN_FIRE_OLD_H diff --git a/src/min_hftn.h b/src/min_hftn.h index afdfd005d4..9db2a6a605 100644 --- a/src/min_hftn.h +++ b/src/min_hftn.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef MINIMIZE_CLASS - +// clang-format off MinimizeStyle(hftn,MinHFTN) - +// clang-format on #else #ifndef LMP_MIN_HFTN_H diff --git a/src/min_quickmin.h b/src/min_quickmin.h index 5697b9e5c9..41389843ce 100644 --- a/src/min_quickmin.h +++ b/src/min_quickmin.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef MINIMIZE_CLASS - +// clang-format off MinimizeStyle(quickmin,MinQuickMin) - +// clang-format on #else #ifndef LMP_MIN_QUICKMIN_H diff --git a/src/min_sd.h b/src/min_sd.h index 65fc3cfd8e..71e13b02e5 100644 --- a/src/min_sd.h +++ b/src/min_sd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef MINIMIZE_CLASS - +// clang-format off MinimizeStyle(sd,MinSD) - +// clang-format on #else #ifndef LMP_MIN_SD_H diff --git a/src/minimize.h b/src/minimize.h index 1ea4d3f5ff..bf93f3998d 100644 --- a/src/minimize.h +++ b/src/minimize.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(minimize,Minimize) - +// clang-format on #else #ifndef LMP_MINIMIZE_H diff --git a/src/ntopo_angle_all.h b/src/ntopo_angle_all.h index 6962e41c0c..8e383f9ddf 100644 --- a/src/ntopo_angle_all.h +++ b/src/ntopo_angle_all.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_ANGLE_ALL,NTopoAngleAll) - +// clang-format on #else #ifndef LMP_TOPO_ANGLE_ALL_H diff --git a/src/ntopo_angle_partial.h b/src/ntopo_angle_partial.h index 5b5e3a8552..a391a9a913 100644 --- a/src/ntopo_angle_partial.h +++ b/src/ntopo_angle_partial.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_ANGLE_PARTIAL,NTopoAnglePartial) - +// clang-format on #else #ifndef LMP_TOPO_ANGLE_PARTIAL_H diff --git a/src/ntopo_angle_template.h b/src/ntopo_angle_template.h index 52ea9ff429..f7dc835181 100644 --- a/src/ntopo_angle_template.h +++ b/src/ntopo_angle_template.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_ANGLE_TEMPLATE,NTopoAngleTemplate) - +// clang-format on #else #ifndef LMP_TOPO_ANGLE_TEMPLATE_H diff --git a/src/ntopo_bond_all.h b/src/ntopo_bond_all.h index 73411b6d30..17c31322ff 100644 --- a/src/ntopo_bond_all.h +++ b/src/ntopo_bond_all.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_BOND_ALL,NTopoBondAll) - +// clang-format on #else #ifndef LMP_TOPO_BOND_ALL_H diff --git a/src/ntopo_bond_partial.h b/src/ntopo_bond_partial.h index 0b4c0c8719..5bd69e005d 100644 --- a/src/ntopo_bond_partial.h +++ b/src/ntopo_bond_partial.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_BOND_PARTIAL,NTopoBondPartial) - +// clang-format on #else #ifndef LMP_TOPO_BOND_PARTIAL_H diff --git a/src/ntopo_bond_template.h b/src/ntopo_bond_template.h index 4b69f927f7..b6a47659b6 100644 --- a/src/ntopo_bond_template.h +++ b/src/ntopo_bond_template.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_BOND_TEMPLATE,NTopoBondTemplate) - +// clang-format on #else #ifndef LMP_TOPO_BOND_TEMPLATE_H diff --git a/src/ntopo_dihedral_all.h b/src/ntopo_dihedral_all.h index 67e44ddb02..01b71f4315 100644 --- a/src/ntopo_dihedral_all.h +++ b/src/ntopo_dihedral_all.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_DIHEDRAL_ALL,NTopoDihedralAll) - +// clang-format on #else #ifndef LMP_TOPO_DIHEDRAL_ALL_H diff --git a/src/ntopo_dihedral_partial.h b/src/ntopo_dihedral_partial.h index d2e47cc526..6dfb09fc0b 100644 --- a/src/ntopo_dihedral_partial.h +++ b/src/ntopo_dihedral_partial.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_DIHEDRAL_PARTIAL,NTopoDihedralPartial) - +// clang-format on #else #ifndef LMP_TOPO_DIHEDRAL_PARTIAL_H diff --git a/src/ntopo_dihedral_template.h b/src/ntopo_dihedral_template.h index e3ebb7fa48..66a169f1fb 100644 --- a/src/ntopo_dihedral_template.h +++ b/src/ntopo_dihedral_template.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_DIHEDRAL_TEMPLATE,NTopoDihedralTemplate) - +// clang-format on #else #ifndef LMP_TOPO_DIHEDRAL_TEMPLATE_H diff --git a/src/ntopo_improper_all.h b/src/ntopo_improper_all.h index 558c3a190b..c9b5d0a200 100644 --- a/src/ntopo_improper_all.h +++ b/src/ntopo_improper_all.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_IMPROPER_ALL,NTopoImproperAll) - +// clang-format on #else #ifndef LMP_TOPO_IMPROPER_ALL_H diff --git a/src/ntopo_improper_partial.h b/src/ntopo_improper_partial.h index 417f7bb410..619f8caf8d 100644 --- a/src/ntopo_improper_partial.h +++ b/src/ntopo_improper_partial.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_IMPROPER_PARTIAL,NTopoImproperPartial) - +// clang-format on #else #ifndef LMP_TOPO_IMPROPER_PARTIAL_H diff --git a/src/ntopo_improper_template.h b/src/ntopo_improper_template.h index 8ddf22ba3b..0e1eb3c996 100644 --- a/src/ntopo_improper_template.h +++ b/src/ntopo_improper_template.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef NTOPO_CLASS - +// clang-format off NTopoStyle(NTOPO_IMPROPER_TEMPLATE,NTopoImproperTemplate) - +// clang-format on #else #ifndef LMP_TOPO_IMPROPER_TEMPLATE_H diff --git a/src/pair_beck.h b/src/pair_beck.h index 4cc16c3a2b..a5fef6a9cd 100644 --- a/src/pair_beck.h +++ b/src/pair_beck.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(beck,PairBeck) - +// clang-format on #else #ifndef PAIR_BECK_H diff --git a/src/pair_born.h b/src/pair_born.h index 7d4c5d229c..65d8a74e94 100644 --- a/src/pair_born.h +++ b/src/pair_born.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born,PairBorn) - +// clang-format on #else #ifndef PAIR_BORN_H diff --git a/src/pair_born_coul_dsf.h b/src/pair_born_coul_dsf.h index 20f2298ca7..c4edb32a22 100644 --- a/src/pair_born_coul_dsf.h +++ b/src/pair_born_coul_dsf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/dsf,PairBornCoulDSF) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_DSF_H diff --git a/src/pair_born_coul_wolf.h b/src/pair_born_coul_wolf.h index 30aa59ec3e..37e78a09ff 100644 --- a/src/pair_born_coul_wolf.h +++ b/src/pair_born_coul_wolf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(born/coul/wolf,PairBornCoulWolf) - +// clang-format on #else #ifndef LMP_PAIR_BORN_COUL_WOLF_H diff --git a/src/pair_buck.h b/src/pair_buck.h index d60368054d..7e8b8355a1 100644 --- a/src/pair_buck.h +++ b/src/pair_buck.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck,PairBuck) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_H diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h index 64341f48ab..aadae79bae 100644 --- a/src/pair_buck_coul_cut.h +++ b/src/pair_buck_coul_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(buck/coul/cut,PairBuckCoulCut) - +// clang-format on #else #ifndef LMP_PAIR_BUCK_COUL_CUT_H diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h index 732cd00f3b..828911c8ab 100644 --- a/src/pair_coul_cut.h +++ b/src/pair_coul_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/cut,PairCoulCut) - +// clang-format on #else #ifndef LMP_PAIR_COUL_CUT_H diff --git a/src/pair_coul_cut_global.h b/src/pair_coul_cut_global.h index f49700352e..c7392fd45d 100644 --- a/src/pair_coul_cut_global.h +++ b/src/pair_coul_cut_global.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/cut/global,PairCoulCutGlobal) - +// clang-format on #else #ifndef LMP_PAIR_COUL_CUT_GLOBAL_H diff --git a/src/pair_coul_debye.h b/src/pair_coul_debye.h index 36dd47b9bc..9b0f3717f3 100644 --- a/src/pair_coul_debye.h +++ b/src/pair_coul_debye.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/debye,PairCoulDebye) - +// clang-format on #else #ifndef LMP_PAIR_COUL_DEBYE_H diff --git a/src/pair_coul_dsf.h b/src/pair_coul_dsf.h index 62cdebbc46..0374af9cc0 100644 --- a/src/pair_coul_dsf.h +++ b/src/pair_coul_dsf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/dsf,PairCoulDSF) - +// clang-format on #else #ifndef LMP_PAIR_COUL_DSF_H diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h index 5da3a77e1d..319b556887 100644 --- a/src/pair_coul_streitz.h +++ b/src/pair_coul_streitz.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/streitz,PairCoulStreitz) - +// clang-format on #else #ifndef LMP_PAIR_COUL_Streitz_H diff --git a/src/pair_coul_wolf.h b/src/pair_coul_wolf.h index bf98332044..a5c7334ea2 100644 --- a/src/pair_coul_wolf.h +++ b/src/pair_coul_wolf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(coul/wolf,PairCoulWolf) - +// clang-format on #else #ifndef LMP_PAIR_COUL_WOLF_H diff --git a/src/pair_deprecated.h b/src/pair_deprecated.h index 8a14e7424d..a46455c608 100644 --- a/src/pair_deprecated.h +++ b/src/pair_deprecated.h @@ -12,10 +12,10 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(DEPRECATED,PairDeprecated) PairStyle(reax,PairDeprecated) - +// clang-format on #else #ifndef LMP_PAIR_DEPRECATED_H diff --git a/src/pair_dpd.h b/src/pair_dpd.h index 755c92f91e..bfdcaa7043 100644 --- a/src/pair_dpd.h +++ b/src/pair_dpd.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dpd,PairDPD) - +// clang-format on #else #ifndef LMP_PAIR_DPD_H diff --git a/src/pair_dpd_tstat.h b/src/pair_dpd_tstat.h index b214304bc9..acfc05368f 100644 --- a/src/pair_dpd_tstat.h +++ b/src/pair_dpd_tstat.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(dpd/tstat,PairDPDTstat) - +// clang-format on #else #ifndef LMP_PAIR_DPD_TSTAT_H diff --git a/src/pair_gauss.h b/src/pair_gauss.h index b2802d46d6..b795756bbb 100644 --- a/src/pair_gauss.h +++ b/src/pair_gauss.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(gauss,PairGauss) - +// clang-format on #else #ifndef PAIR_GAUSS_H diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 51df379568..a486c0fd2f 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(hybrid,PairHybrid) - +// clang-format on #else #ifndef LMP_PAIR_HYBRID_H diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index 33ec9dde34..aa025bffa8 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(hybrid/overlay,PairHybridOverlay) - +// clang-format on #else #ifndef LMP_PAIR_HYBRID_OVERLAY_H diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h index 7a7293d34f..bba57ae709 100644 --- a/src/pair_hybrid_scaled.h +++ b/src/pair_hybrid_scaled.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(hybrid/scaled,PairHybridScaled) - +// clang-format on #else #ifndef LMP_PAIR_HYBRID_SCALED_H diff --git a/src/pair_lj96_cut.h b/src/pair_lj96_cut.h index 782c71b85f..b0af81b830 100644 --- a/src/pair_lj96_cut.h +++ b/src/pair_lj96_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj96/cut,PairLJ96Cut) - +// clang-format on #else #ifndef LMP_PAIR_LJ96_CUT_H diff --git a/src/pair_lj_cubic.h b/src/pair_lj_cubic.h index 0ce6701b89..7a75607ca4 100644 --- a/src/pair_lj_cubic.h +++ b/src/pair_lj_cubic.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cubic,PairLJCubic) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUBIC_H diff --git a/src/pair_lj_cut.h b/src/pair_lj_cut.h index d5d71ba717..a4e4c9f674 100644 --- a/src/pair_lj_cut.h +++ b/src/pair_lj_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut,PairLJCut) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_H diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h index 7c3cef885e..399fce1cd2 100644 --- a/src/pair_lj_cut_coul_cut.h +++ b/src/pair_lj_cut_coul_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/cut,PairLJCutCoulCut) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_CUT_H diff --git a/src/pair_lj_cut_coul_debye.h b/src/pair_lj_cut_coul_debye.h index 04e3540c06..ee147d50c2 100644 --- a/src/pair_lj_cut_coul_debye.h +++ b/src/pair_lj_cut_coul_debye.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/debye,PairLJCutCoulDebye) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_DEBYE_H diff --git a/src/pair_lj_cut_coul_dsf.h b/src/pair_lj_cut_coul_dsf.h index c6391df692..b5e9a8fa25 100644 --- a/src/pair_lj_cut_coul_dsf.h +++ b/src/pair_lj_cut_coul_dsf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/dsf,PairLJCutCoulDSF) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_DSF_H diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h index 2622a0c702..0bcab5ac6e 100644 --- a/src/pair_lj_cut_coul_wolf.h +++ b/src/pair_lj_cut_coul_wolf.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/cut/coul/wolf,PairLJCutCoulWolf) - +// clang-format on #else #ifndef LMP_PAIR_LJ_CUT_COUL_WOLF_H diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h index b42cfb5cef..305f221e50 100644 --- a/src/pair_lj_expand.h +++ b/src/pair_lj_expand.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/expand,PairLJExpand) - +// clang-format on #else #ifndef LMP_PAIR_LJ_EXPAND_H diff --git a/src/pair_lj_gromacs.h b/src/pair_lj_gromacs.h index c13f5bc4cc..e1684cede2 100644 --- a/src/pair_lj_gromacs.h +++ b/src/pair_lj_gromacs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/gromacs,PairLJGromacs) - +// clang-format on #else #ifndef LMP_PAIR_LJ_GROMACS_H diff --git a/src/pair_lj_gromacs_coul_gromacs.h b/src/pair_lj_gromacs_coul_gromacs.h index 53be705181..d007462e73 100644 --- a/src/pair_lj_gromacs_coul_gromacs.h +++ b/src/pair_lj_gromacs_coul_gromacs.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/gromacs/coul/gromacs,PairLJGromacsCoulGromacs) - +// clang-format on #else #ifndef LMP_PAIR_LJ_GROMACS_COUL_GROMACS_H diff --git a/src/pair_lj_relres.h b/src/pair_lj_relres.h index 7df8275dfd..1bfba3b081 100644 --- a/src/pair_lj_relres.h +++ b/src/pair_lj_relres.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/relres,PairLJRelRes) - +// clang-format on #else #ifndef LMP_PAIR_LJ_RELRES_H diff --git a/src/pair_lj_smooth.h b/src/pair_lj_smooth.h index dd06d85a85..a1f9811490 100644 --- a/src/pair_lj_smooth.h +++ b/src/pair_lj_smooth.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/smooth,PairLJSmooth) - +// clang-format on #else #ifndef LMP_PAIR_LJ_SMOOTH_H diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index 74b591dbd1..7e353721ef 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -12,10 +12,10 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(lj/smooth/linear,PairLJSmoothLinear) PairStyle(lj/sf,PairLJSmoothLinear) - +// clang-format on #else #ifndef PAIR_LJ_SMOOTH_LINEAR_H diff --git a/src/pair_mie_cut.h b/src/pair_mie_cut.h index fd381b9beb..deaab23995 100644 --- a/src/pair_mie_cut.h +++ b/src/pair_mie_cut.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(mie/cut,PairMIECut) - +// clang-format on #else #ifndef LMP_PAIR_MIE_CUT_H diff --git a/src/pair_morse.h b/src/pair_morse.h index c5cc2ca72a..0c703c2162 100644 --- a/src/pair_morse.h +++ b/src/pair_morse.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(morse,PairMorse) - +// clang-format on #else #ifndef LMP_PAIR_MORSE_H diff --git a/src/pair_soft.h b/src/pair_soft.h index 76e7028b03..7dc5fafc73 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(soft,PairSoft) - +// clang-format on #else #ifndef LMP_PAIR_SOFT_H diff --git a/src/pair_table.h b/src/pair_table.h index 3def325303..ca52beab70 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(table,PairTable) - +// clang-format on #else #ifndef LMP_PAIR_TABLE_H diff --git a/src/pair_ufm.h b/src/pair_ufm.h index 078fe4099e..85c787b7c5 100644 --- a/src/pair_ufm.h +++ b/src/pair_ufm.h @@ -18,9 +18,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(ufm,PairUFM) - +// clang-format on #else #ifndef LMP_PAIR_UFM_H diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h index 0641c6568b..81c78d4dc9 100644 --- a/src/pair_yukawa.h +++ b/src/pair_yukawa.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(yukawa,PairYukawa) - +// clang-format on #else #ifndef LMP_PAIR_YUKAWA_H diff --git a/src/pair_zbl.h b/src/pair_zbl.h index 98789e7050..f7e351732f 100644 --- a/src/pair_zbl.h +++ b/src/pair_zbl.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(zbl,PairZBL) - +// clang-format on #else #ifndef LMP_PAIR_ZBL_H diff --git a/src/pair_zero.h b/src/pair_zero.h index 49a8f2bed0..985e0c1d33 100644 --- a/src/pair_zero.h +++ b/src/pair_zero.h @@ -22,9 +22,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(zero,PairZero) - +// clang-format on #else #ifndef LMP_PAIR_ZERO_H diff --git a/src/read_data.h b/src/read_data.h index 93f6e39feb..c44cc43db9 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(read_data,ReadData) - +// clang-format on #else #ifndef LMP_READ_DATA_H diff --git a/src/read_dump.h b/src/read_dump.h index df467db583..94ac6f73bb 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(read_dump,ReadDump) - +// clang-format on #else #ifndef LMP_READ_DUMP_H diff --git a/src/read_restart.h b/src/read_restart.h index 51b154bb52..5e6de8308c 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(read_restart,ReadRestart) - +// clang-format on #else #ifndef LMP_READ_RESTART_H diff --git a/src/reader_native.h b/src/reader_native.h index e2f5c04d7f..887877e4d8 100644 --- a/src/reader_native.h +++ b/src/reader_native.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef READER_CLASS - +// clang-format off ReaderStyle(native,ReaderNative) - +// clang-format on #else #ifndef LMP_READER_NATIVE_H diff --git a/src/reader_xyz.h b/src/reader_xyz.h index 13cf069bd9..bb5276d6ed 100644 --- a/src/reader_xyz.h +++ b/src/reader_xyz.h @@ -14,9 +14,9 @@ ------------------------------------------------------------------------- */ #ifdef READER_CLASS - +// clang-format off ReaderStyle(xyz,ReaderXYZ) - +// clang-format on #else #ifndef LMP_READER_XYZ_H diff --git a/src/region_block.h b/src/region_block.h index cfb37185ac..9c9a1710e4 100644 --- a/src/region_block.h +++ b/src/region_block.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef REGION_CLASS - +// clang-format off RegionStyle(block,RegBlock) - +// clang-format on #else #ifndef LMP_REGION_BLOCK_H diff --git a/src/region_cone.h b/src/region_cone.h index 0976749d95..5680b3ea6a 100644 --- a/src/region_cone.h +++ b/src/region_cone.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef REGION_CLASS - +// clang-format off RegionStyle(cone,RegCone) - +// clang-format on #else #ifndef LMP_REGION_CONE_H diff --git a/src/region_cylinder.h b/src/region_cylinder.h index 332826a855..5f02674d1c 100644 --- a/src/region_cylinder.h +++ b/src/region_cylinder.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef REGION_CLASS - +// clang-format off RegionStyle(cylinder,RegCylinder) - +// clang-format on #else #ifndef LMP_REGION_CYLINDER_H diff --git a/src/region_deprecated.h b/src/region_deprecated.h index f26a79277c..6f74e396a8 100644 --- a/src/region_deprecated.h +++ b/src/region_deprecated.h @@ -14,9 +14,9 @@ #ifdef REGION_CLASS // list all deprecated and removed region styles here - +// clang-format off RegionStyle(DEPRECATED,RegionDeprecated) - +// clang-format on #else #ifndef LMP_REGION_DEPRECATED_H diff --git a/src/region_intersect.h b/src/region_intersect.h index dde7c3e1e2..0dd96a37cd 100644 --- a/src/region_intersect.h +++ b/src/region_intersect.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef REGION_CLASS - +// clang-format off RegionStyle(intersect,RegIntersect) - +// clang-format on #else #ifndef LMP_REGION_INTERSECT_H diff --git a/src/region_plane.h b/src/region_plane.h index 67095248e8..64dd8e1523 100644 --- a/src/region_plane.h +++ b/src/region_plane.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef REGION_CLASS - +// clang-format off RegionStyle(plane,RegPlane) - +// clang-format on #else #ifndef LMP_REGION_PLANE_H diff --git a/src/region_prism.h b/src/region_prism.h index f5914ba06a..84742b0b44 100644 --- a/src/region_prism.h +++ b/src/region_prism.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef REGION_CLASS - +// clang-format off RegionStyle(prism,RegPrism) - +// clang-format on #else #ifndef LMP_REGION_PRISM_H diff --git a/src/region_sphere.h b/src/region_sphere.h index 4ca385c4ae..b093805f8c 100644 --- a/src/region_sphere.h +++ b/src/region_sphere.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef REGION_CLASS - +// clang-format off RegionStyle(sphere,RegSphere) - +// clang-format on #else #ifndef LMP_REGION_SPHERE_H diff --git a/src/region_union.h b/src/region_union.h index a87d236afb..852ebec3b9 100644 --- a/src/region_union.h +++ b/src/region_union.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef REGION_CLASS - +// clang-format off RegionStyle(union,RegUnion) - +// clang-format on #else #ifndef LMP_REGION_UNION_H diff --git a/src/replicate.h b/src/replicate.h index 36d1c5ff32..bd20ba971d 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(replicate,Replicate) - +// clang-format on #else #ifndef LMP_REPLICATE_H diff --git a/src/rerun.h b/src/rerun.h index 46039a4360..e703271d4d 100644 --- a/src/rerun.h +++ b/src/rerun.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(rerun,Rerun) - +// clang-format on #else #ifndef LMP_RERUN_H diff --git a/src/reset_atom_ids.h b/src/reset_atom_ids.h index f22b12b17f..25d58c5792 100644 --- a/src/reset_atom_ids.h +++ b/src/reset_atom_ids.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(reset_atom_ids,ResetIDs) - +// clang-format on #else #ifndef LMP_RESET_IDS_H diff --git a/src/reset_mol_ids.h b/src/reset_mol_ids.h index 8259acbf40..f15de9fb3b 100644 --- a/src/reset_mol_ids.h +++ b/src/reset_mol_ids.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(reset_mol_ids,ResetMolIDs) - +// clang-format on #else #ifndef LMP_RESET_MOL_IDS_H diff --git a/src/respa.h b/src/respa.h index 1076a3602c..941f55ad9e 100644 --- a/src/respa.h +++ b/src/respa.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef INTEGRATE_CLASS - +// clang-format off IntegrateStyle(respa,Respa) - +// clang-format on #else #ifndef LMP_RESPA_H diff --git a/src/run.h b/src/run.h index 5557432d93..8410d19c5d 100644 --- a/src/run.h +++ b/src/run.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(run,Run) - +// clang-format on #else #ifndef LMP_RUN_H diff --git a/src/set.h b/src/set.h index cc096bd3b0..aa95f85ed8 100644 --- a/src/set.h +++ b/src/set.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(set,Set) - +// clang-format on #else #ifndef LMP_SET_H diff --git a/src/velocity.h b/src/velocity.h index b86f7a8c32..5df74ab67d 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(velocity,Velocity) - +// clang-format on #else #ifndef LMP_VELOCITY_H diff --git a/src/verlet.h b/src/verlet.h index 91b69c2821..ad91cda149 100644 --- a/src/verlet.h +++ b/src/verlet.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef INTEGRATE_CLASS - +// clang-format off IntegrateStyle(verlet,Verlet) - +// clang-format on #else #ifndef LMP_VERLET_H diff --git a/src/write_coeff.h b/src/write_coeff.h index ddbeb958a1..88f824e42b 100644 --- a/src/write_coeff.h +++ b/src/write_coeff.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(write_coeff,WriteCoeff) - +// clang-format on #else #ifndef LMP_WRITE_COEFF_H diff --git a/src/write_data.h b/src/write_data.h index be13e03dc0..df6a7f9700 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(write_data,WriteData) - +// clang-format on #else #ifndef LMP_WRITE_DATA_H diff --git a/src/write_dump.h b/src/write_dump.h index 75a8b57fd5..655dd62f0e 100644 --- a/src/write_dump.h +++ b/src/write_dump.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(write_dump,WriteDump) - +// clang-format on #else #ifndef LMP_WRITE_DUMP_H diff --git a/src/write_restart.h b/src/write_restart.h index c04f18d50a..10eca6f3ee 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - +// clang-format off CommandStyle(write_restart,WriteRestart) - +// clang-format on #else #ifndef LMP_WRITE_RESTART_H From a1665fddc8e0d0ff4f17ff7c7b1a9ab76d67a60e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 30 Apr 2021 13:51:14 -0400 Subject: [PATCH 003/125] next iteration of preparing for clang-format --- src/ASPHERE/compute_erotate_asphere.h | 2 +- src/ASPHERE/compute_temp_asphere.h | 2 +- src/ASPHERE/fix_nph_asphere.h | 2 +- src/ASPHERE/fix_npt_asphere.h | 2 +- src/ASPHERE/fix_nve_asphere.h | 2 +- src/ASPHERE/fix_nve_asphere_noforce.h | 2 +- src/ASPHERE/fix_nve_line.h | 2 +- src/ASPHERE/fix_nve_tri.h | 2 +- src/ASPHERE/fix_nvt_asphere.h | 2 +- src/ASPHERE/pair_gayberne.h | 2 +- src/ASPHERE/pair_line_lj.h | 2 +- src/ASPHERE/pair_resquared.h | 2 +- src/ASPHERE/pair_tri_lj.h | 2 +- src/BODY/body_nparticle.h | 2 +- src/BODY/body_rounded_polygon.h | 2 +- src/BODY/body_rounded_polyhedron.h | 2 +- src/BODY/compute_body_local.h | 2 +- src/BODY/compute_temp_body.h | 2 +- src/BODY/fix_nph_body.h | 2 +- src/BODY/fix_npt_body.h | 2 +- src/BODY/fix_nve_body.h | 2 +- src/BODY/fix_nvt_body.h | 2 +- src/BODY/fix_wall_body_polygon.h | 2 +- src/BODY/fix_wall_body_polyhedron.h | 2 +- src/BODY/pair_body_nparticle.h | 2 +- src/BODY/pair_body_rounded_polygon.h | 2 +- src/BODY/pair_body_rounded_polyhedron.h | 2 +- src/CLASS2/angle_class2.h | 2 +- src/CLASS2/bond_class2.h | 2 +- src/CLASS2/dihedral_class2.h | 2 +- src/CLASS2/improper_class2.h | 2 +- src/CLASS2/pair_lj_class2.h | 2 +- src/CLASS2/pair_lj_class2_coul_cut.h | 2 +- src/CLASS2/pair_lj_class2_coul_long.h | 2 +- src/COLLOID/fix_wall_colloid.h | 2 +- src/COLLOID/pair_brownian.h | 2 +- src/COLLOID/pair_brownian_poly.h | 2 +- src/COLLOID/pair_colloid.h | 2 +- src/COLLOID/pair_lubricate.h | 2 +- src/COLLOID/pair_lubricateU.h | 2 +- src/COLLOID/pair_lubricateU_poly.h | 2 +- src/COLLOID/pair_lubricate_poly.h | 2 +- src/COLLOID/pair_yukawa_colloid.h | 2 +- src/COMPRESS/dump_atom_gz.h | 2 +- src/COMPRESS/dump_atom_zstd.h | 2 +- src/COMPRESS/dump_cfg_gz.h | 2 +- src/COMPRESS/dump_cfg_zstd.h | 2 +- src/COMPRESS/dump_custom_gz.h | 2 +- src/COMPRESS/dump_custom_zstd.h | 2 +- src/COMPRESS/dump_local_gz.h | 2 +- src/COMPRESS/dump_local_zstd.h | 2 +- src/COMPRESS/dump_xyz_gz.h | 2 +- src/COMPRESS/dump_xyz_zstd.h | 2 +- src/CORESHELL/compute_temp_cs.h | 2 +- src/CORESHELL/pair_born_coul_dsf_cs.h | 2 +- src/CORESHELL/pair_born_coul_long_cs.h | 2 +- src/CORESHELL/pair_born_coul_wolf_cs.h | 2 +- src/CORESHELL/pair_buck_coul_long_cs.h | 2 +- src/CORESHELL/pair_coul_long_cs.h | 2 +- src/CORESHELL/pair_coul_wolf_cs.h | 2 +- src/CORESHELL/pair_lj_class2_coul_long_cs.h | 2 +- src/CORESHELL/pair_lj_cut_coul_long_cs.h | 2 +- src/DIPOLE/atom_vec_dipole.h | 2 +- src/DIPOLE/pair_lj_cut_dipole_cut.h | 2 +- src/DIPOLE/pair_lj_cut_dipole_long.h | 2 +- src/DIPOLE/pair_lj_long_dipole_long.h | 2 +- src/GPU/fix_gpu.h | 2 +- src/GPU/fix_npt_gpu.h | 2 +- src/GPU/fix_nve_asphere_gpu.h | 2 +- src/GPU/fix_nve_gpu.h | 2 +- src/GPU/fix_nvt_gpu.h | 2 +- src/GPU/pair_beck_gpu.h | 2 +- src/GPU/pair_born_coul_long_cs_gpu.h | 2 +- src/GPU/pair_born_coul_long_gpu.h | 2 +- src/GPU/pair_born_coul_wolf_cs_gpu.h | 2 +- src/GPU/pair_born_coul_wolf_gpu.h | 2 +- src/GPU/pair_born_gpu.h | 2 +- src/GPU/pair_buck_coul_cut_gpu.h | 2 +- src/GPU/pair_buck_coul_long_gpu.h | 2 +- src/GPU/pair_buck_gpu.h | 2 +- src/GPU/pair_colloid_gpu.h | 2 +- src/GPU/pair_coul_cut_gpu.h | 2 +- src/GPU/pair_coul_debye_gpu.h | 2 +- src/GPU/pair_coul_dsf_gpu.h | 2 +- src/GPU/pair_coul_long_cs_gpu.h | 2 +- src/GPU/pair_coul_long_gpu.h | 2 +- src/GPU/pair_dpd_gpu.h | 2 +- src/GPU/pair_dpd_tstat_gpu.h | 2 +- src/GPU/pair_eam_alloy_gpu.h | 2 +- src/GPU/pair_eam_fs_gpu.h | 2 +- src/GPU/pair_eam_gpu.h | 2 +- src/GPU/pair_gauss_gpu.h | 2 +- src/GPU/pair_gayberne_gpu.h | 2 +- src/GPU/pair_lj96_cut_gpu.h | 2 +- src/GPU/pair_lj_charmm_coul_charmm_gpu.h | 2 +- src/GPU/pair_lj_charmm_coul_long_gpu.h | 2 +- src/GPU/pair_lj_class2_coul_long_gpu.h | 2 +- src/GPU/pair_lj_class2_gpu.h | 2 +- src/GPU/pair_lj_cubic_gpu.h | 2 +- src/GPU/pair_lj_cut_coul_cut_gpu.h | 2 +- src/GPU/pair_lj_cut_coul_debye_gpu.h | 2 +- src/GPU/pair_lj_cut_coul_dsf_gpu.h | 2 +- src/GPU/pair_lj_cut_coul_long_gpu.h | 2 +- src/GPU/pair_lj_cut_coul_msm_gpu.h | 2 +- src/GPU/pair_lj_cut_dipole_cut_gpu.h | 2 +- src/GPU/pair_lj_cut_dipole_long_gpu.h | 2 +- src/GPU/pair_lj_cut_gpu.h | 2 +- src/GPU/pair_lj_cut_tip4p_long_gpu.h | 2 +- src/GPU/pair_lj_expand_coul_long_gpu.h | 2 +- src/GPU/pair_lj_expand_gpu.h | 2 +- src/GPU/pair_lj_gromacs_gpu.h | 2 +- src/GPU/pair_lj_sdk_coul_long_gpu.h | 2 +- src/GPU/pair_lj_sdk_gpu.h | 2 +- src/GPU/pair_lj_sf_dipole_sf_gpu.h | 2 +- src/GPU/pair_mie_cut_gpu.h | 2 +- src/GPU/pair_morse_gpu.h | 2 +- src/GPU/pair_resquared_gpu.h | 2 +- src/GPU/pair_soft_gpu.h | 2 +- src/GPU/pair_sw_gpu.h | 2 +- src/GPU/pair_table_gpu.h | 2 +- src/GPU/pair_tersoff_gpu.h | 2 +- src/GPU/pair_tersoff_mod_gpu.h | 2 +- src/GPU/pair_tersoff_zbl_gpu.h | 2 +- src/GPU/pair_ufm_gpu.h | 2 +- src/GPU/pair_vashishta_gpu.h | 2 +- src/GPU/pair_yukawa_colloid_gpu.h | 2 +- src/GPU/pair_yukawa_gpu.h | 2 +- src/GPU/pair_zbl_gpu.h | 2 +- src/GPU/pppm_gpu.h | 2 +- src/GRANULAR/fix_freeze.h | 2 +- src/GRANULAR/fix_pour.h | 2 +- src/GRANULAR/fix_wall_gran.h | 2 +- src/GRANULAR/fix_wall_gran_region.h | 2 +- src/GRANULAR/pair_gran_hertz_history.h | 2 +- src/GRANULAR/pair_gran_hooke.h | 2 +- src/GRANULAR/pair_gran_hooke_history.h | 2 +- src/GRANULAR/pair_granular.h | 2 +- src/KIM/fix_store_kim.h | 2 +- src/KIM/kim_command.h | 2 +- src/KIM/pair_kim.h | 2 +- src/KOKKOS/angle_charmm_kokkos.h | 6 +++--- src/KOKKOS/angle_class2_kokkos.h | 6 +++--- src/KOKKOS/angle_cosine_kokkos.h | 6 +++--- src/KOKKOS/angle_harmonic_kokkos.h | 6 +++--- src/KOKKOS/atom_vec_angle_kokkos.h | 6 +++--- src/KOKKOS/atom_vec_atomic_kokkos.h | 6 +++--- src/KOKKOS/atom_vec_bond_kokkos.h | 6 +++--- src/KOKKOS/atom_vec_charge_kokkos.h | 6 +++--- src/KOKKOS/atom_vec_dpd_kokkos.h | 6 +++--- src/KOKKOS/atom_vec_full_kokkos.h | 6 +++--- src/KOKKOS/atom_vec_hybrid_kokkos.h | 2 +- src/KOKKOS/atom_vec_molecular_kokkos.h | 6 +++--- src/KOKKOS/atom_vec_sphere_kokkos.h | 6 +++--- src/KOKKOS/atom_vec_spin_kokkos.h | 6 +++--- src/KOKKOS/bond_class2_kokkos.h | 6 +++--- src/KOKKOS/bond_fene_kokkos.h | 6 +++--- src/KOKKOS/bond_harmonic_kokkos.h | 6 +++--- src/KOKKOS/compute_coord_atom_kokkos.h | 6 +++--- src/KOKKOS/compute_orientorder_atom_kokkos.h | 6 +++--- src/KOKKOS/compute_temp_kokkos.h | 6 +++--- src/KOKKOS/dihedral_charmm_kokkos.h | 6 +++--- src/KOKKOS/dihedral_class2_kokkos.h | 6 +++--- src/KOKKOS/dihedral_harmonic_kokkos.h | 6 +++--- src/KOKKOS/dihedral_opls_kokkos.h | 6 +++--- src/KOKKOS/fix_deform_kokkos.h | 6 +++--- src/KOKKOS/fix_dpd_energy_kokkos.h | 6 +++--- src/KOKKOS/fix_enforce2d_kokkos.h | 6 +++--- src/KOKKOS/fix_eos_table_rx_kokkos.h | 6 +++--- src/KOKKOS/fix_freeze_kokkos.h | 6 +++--- src/KOKKOS/fix_gravity_kokkos.h | 6 +++--- src/KOKKOS/fix_langevin_kokkos.h | 6 +++--- src/KOKKOS/fix_minimize_kokkos.h | 6 +++--- src/KOKKOS/fix_momentum_kokkos.h | 6 +++--- src/KOKKOS/fix_neigh_history_kokkos.h | 6 +++--- src/KOKKOS/fix_nph_kokkos.h | 6 +++--- src/KOKKOS/fix_npt_kokkos.h | 6 +++--- src/KOKKOS/fix_nve_kokkos.h | 6 +++--- src/KOKKOS/fix_nve_sphere_kokkos.h | 6 +++--- src/KOKKOS/fix_nvt_kokkos.h | 6 +++--- src/KOKKOS/fix_property_atom_kokkos.h | 2 +- src/KOKKOS/fix_qeq_reax_kokkos.h | 6 +++--- src/KOKKOS/fix_reaxc_bonds_kokkos.h | 6 +++--- src/KOKKOS/fix_reaxc_species_kokkos.h | 6 +++--- src/KOKKOS/fix_rx_kokkos.h | 6 +++--- src/KOKKOS/fix_setforce_kokkos.h | 6 +++--- src/KOKKOS/fix_shake_kokkos.h | 6 +++--- src/KOKKOS/fix_shardlow_kokkos.h | 6 +++--- src/KOKKOS/fix_wall_lj93_kokkos.h | 6 +++--- src/KOKKOS/fix_wall_reflect_kokkos.h | 6 +++--- src/KOKKOS/improper_class2_kokkos.h | 6 +++--- src/KOKKOS/improper_harmonic_kokkos.h | 6 +++--- src/KOKKOS/min_cg_kokkos.h | 6 +++--- src/KOKKOS/pair_buck_coul_cut_kokkos.h | 6 +++--- src/KOKKOS/pair_buck_coul_long_kokkos.h | 6 +++--- src/KOKKOS/pair_buck_kokkos.h | 6 +++--- src/KOKKOS/pair_coul_cut_kokkos.h | 6 +++--- src/KOKKOS/pair_coul_debye_kokkos.h | 6 +++--- src/KOKKOS/pair_coul_dsf_kokkos.h | 6 +++--- src/KOKKOS/pair_coul_long_kokkos.h | 6 +++--- src/KOKKOS/pair_coul_wolf_kokkos.h | 6 +++--- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 6 +++--- src/KOKKOS/pair_eam_alloy_kokkos.h | 6 +++--- src/KOKKOS/pair_eam_fs_kokkos.h | 6 +++--- src/KOKKOS/pair_eam_kokkos.h | 6 +++--- src/KOKKOS/pair_exp6_rx_kokkos.h | 6 +++--- src/KOKKOS/pair_gran_hooke_history_kokkos.h | 6 +++--- src/KOKKOS/pair_hybrid_kokkos.h | 2 +- src/KOKKOS/pair_hybrid_overlay_kokkos.h | 2 +- .../pair_lj_charmm_coul_charmm_implicit_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_class2_coul_long_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_class2_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_cut_coul_long_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_cut_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_expand_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_gromacs_kokkos.h | 6 +++--- src/KOKKOS/pair_lj_sdk_kokkos.h | 6 +++--- src/KOKKOS/pair_morse_kokkos.h | 6 +++--- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 6 +++--- src/KOKKOS/pair_reaxc_kokkos.h | 6 +++--- src/KOKKOS/pair_snap_kokkos.h | 8 ++++---- src/KOKKOS/pair_sw_kokkos.h | 6 +++--- src/KOKKOS/pair_table_kokkos.h | 6 +++--- src/KOKKOS/pair_table_rx_kokkos.h | 6 +++--- src/KOKKOS/pair_tersoff_kokkos.h | 6 +++--- src/KOKKOS/pair_tersoff_mod_kokkos.h | 6 +++--- src/KOKKOS/pair_tersoff_zbl_kokkos.h | 6 +++--- src/KOKKOS/pair_vashishta_kokkos.h | 6 +++--- src/KOKKOS/pair_yukawa_kokkos.h | 6 +++--- src/KOKKOS/pair_zbl_kokkos.h | 6 +++--- src/KOKKOS/pppm_kokkos.h | 6 +++--- src/KOKKOS/region_block_kokkos.h | 6 +++--- src/KOKKOS/verlet_kokkos.h | 6 +++--- src/KSPACE/ewald.h | 2 +- src/KSPACE/ewald_dipole.h | 2 +- src/KSPACE/ewald_dipole_spin.h | 2 +- src/KSPACE/ewald_disp.h | 2 +- src/KSPACE/fix_tune_kspace.h | 2 +- src/KSPACE/msm.h | 2 +- src/KSPACE/msm_cg.h | 2 +- src/KSPACE/pair_born_coul_long.h | 2 +- src/KSPACE/pair_born_coul_msm.h | 2 +- src/KSPACE/pair_buck_coul_long.h | 2 +- src/KSPACE/pair_buck_coul_msm.h | 2 +- src/KSPACE/pair_buck_long_coul_long.h | 2 +- src/KSPACE/pair_coul_long.h | 2 +- src/KSPACE/pair_coul_msm.h | 2 +- src/KSPACE/pair_lj_charmm_coul_long.h | 2 +- src/KSPACE/pair_lj_charmm_coul_msm.h | 2 +- src/KSPACE/pair_lj_charmmfsw_coul_long.h | 2 +- src/KSPACE/pair_lj_cut_coul_long.h | 2 +- src/KSPACE/pair_lj_cut_coul_msm.h | 2 +- src/KSPACE/pair_lj_cut_tip4p_long.h | 2 +- src/KSPACE/pair_lj_long_coul_long.h | 2 +- src/KSPACE/pair_lj_long_tip4p_long.h | 2 +- src/KSPACE/pair_tip4p_long.h | 2 +- src/KSPACE/pppm.h | 2 +- src/KSPACE/pppm_cg.h | 2 +- src/KSPACE/pppm_dipole.h | 2 +- src/KSPACE/pppm_dipole_spin.h | 2 +- src/KSPACE/pppm_disp.h | 2 +- src/KSPACE/pppm_disp_tip4p.h | 2 +- src/KSPACE/pppm_stagger.h | 2 +- src/KSPACE/pppm_tip4p.h | 2 +- src/LATTE/fix_latte.h | 2 +- src/MANYBODY/fix_qeq_comb.h | 2 +- src/MANYBODY/pair_adp.h | 2 +- src/MANYBODY/pair_airebo.h | 2 +- src/MANYBODY/pair_airebo_morse.h | 2 +- src/MANYBODY/pair_atm.h | 2 +- src/MANYBODY/pair_bop.h | 2 +- src/MANYBODY/pair_comb.h | 2 +- src/MANYBODY/pair_comb3.h | 2 +- src/MANYBODY/pair_eam.h | 2 +- src/MANYBODY/pair_eam_alloy.h | 2 +- src/MANYBODY/pair_eam_cd.h | 4 ++-- src/MANYBODY/pair_eam_fs.h | 2 +- src/MANYBODY/pair_eam_he.h | 2 +- src/MANYBODY/pair_eim.h | 2 +- src/MANYBODY/pair_gw.h | 2 +- src/MANYBODY/pair_gw_zbl.h | 2 +- src/MANYBODY/pair_lcbop.h | 2 +- src/MANYBODY/pair_nb3b_harmonic.h | 2 +- src/MANYBODY/pair_polymorphic.h | 2 +- src/MANYBODY/pair_rebo.h | 2 +- src/MANYBODY/pair_sw.h | 2 +- src/MANYBODY/pair_tersoff.h | 2 +- src/MANYBODY/pair_tersoff_mod.h | 2 +- src/MANYBODY/pair_tersoff_mod_c.h | 2 +- src/MANYBODY/pair_tersoff_zbl.h | 2 +- src/MANYBODY/pair_vashishta.h | 2 +- src/MANYBODY/pair_vashishta_table.h | 2 +- src/MC/fix_atom_swap.h | 2 +- src/MC/fix_bond_break.h | 2 +- src/MC/fix_bond_create.h | 2 +- src/MC/fix_bond_create_angle.h | 2 +- src/MC/fix_bond_swap.h | 2 +- src/MC/fix_charge_regulation.h | 2 +- src/MC/fix_gcmc.h | 2 +- src/MC/fix_tfmc.h | 2 +- src/MC/fix_widom.h | 2 +- src/MC/pair_dsmc.h | 2 +- src/MESSAGE/fix_client_md.h | 2 +- src/MESSAGE/message.h | 2 +- src/MESSAGE/server.h | 2 +- src/MISC/compute_msd_nongauss.h | 2 +- src/MISC/compute_ti.h | 2 +- src/MISC/dump_xtc.h | 2 +- src/MISC/fix_deposit.h | 2 +- src/MISC/fix_efield.h | 2 +- src/MISC/fix_evaporate.h | 2 +- src/MISC/fix_gld.h | 2 +- src/MISC/fix_oneway.h | 2 +- src/MISC/fix_orient_bcc.h | 2 +- src/MISC/fix_orient_fcc.h | 2 +- src/MISC/fix_thermal_conductivity.h | 2 +- src/MISC/fix_ttm.h | 2 +- src/MISC/fix_viscosity.h | 2 +- src/MISC/pair_nm_cut.h | 2 +- src/MISC/pair_nm_cut_coul_cut.h | 2 +- src/MISC/pair_nm_cut_coul_long.h | 2 +- src/MLIAP/compute_mliap.h | 2 +- src/MLIAP/pair_mliap.h | 2 +- src/MOLECULE/angle_charmm.h | 2 +- src/MOLECULE/angle_cosine.h | 2 +- src/MOLECULE/angle_cosine_delta.h | 2 +- src/MOLECULE/angle_cosine_periodic.h | 2 +- src/MOLECULE/angle_cosine_squared.h | 2 +- src/MOLECULE/angle_harmonic.h | 2 +- src/MOLECULE/angle_table.h | 2 +- src/MOLECULE/atom_vec_angle.h | 2 +- src/MOLECULE/atom_vec_bond.h | 2 +- src/MOLECULE/atom_vec_full.h | 2 +- src/MOLECULE/atom_vec_molecular.h | 2 +- src/MOLECULE/atom_vec_template.h | 2 +- src/MOLECULE/bond_fene.h | 2 +- src/MOLECULE/bond_fene_expand.h | 2 +- src/MOLECULE/bond_gromos.h | 2 +- src/MOLECULE/bond_harmonic.h | 2 +- src/MOLECULE/bond_morse.h | 2 +- src/MOLECULE/bond_nonlinear.h | 2 +- src/MOLECULE/bond_quartic.h | 2 +- src/MOLECULE/bond_table.h | 2 +- src/MOLECULE/dihedral_charmm.h | 2 +- src/MOLECULE/dihedral_charmmfsw.h | 2 +- src/MOLECULE/dihedral_harmonic.h | 2 +- src/MOLECULE/dihedral_helix.h | 2 +- src/MOLECULE/dihedral_multi_harmonic.h | 2 +- src/MOLECULE/dihedral_opls.h | 2 +- src/MOLECULE/fix_cmap.h | 2 +- src/MOLECULE/improper_cvff.h | 2 +- src/MOLECULE/improper_harmonic.h | 2 +- src/MOLECULE/improper_umbrella.h | 2 +- src/MOLECULE/pair_hbond_dreiding_lj.h | 2 +- src/MOLECULE/pair_hbond_dreiding_morse.h | 2 +- src/MOLECULE/pair_lj_charmm_coul_charmm.h | 2 +- src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h | 2 +- src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h | 2 +- src/MOLECULE/pair_lj_cut_tip4p_cut.h | 2 +- src/MOLECULE/pair_tip4p_cut.h | 2 +- src/MPIIO/dump_atom_mpiio.h | 2 +- src/MPIIO/dump_cfg_mpiio.h | 2 +- src/MPIIO/dump_custom_mpiio.h | 2 +- src/MPIIO/dump_xyz_mpiio.h | 2 +- src/MSCG/fix_mscg.h | 2 +- src/OPT/pair_eam_alloy_opt.h | 2 +- src/OPT/pair_eam_fs_opt.h | 2 +- src/OPT/pair_eam_opt.h | 2 +- src/OPT/pair_lj_charmm_coul_long_opt.h | 2 +- src/OPT/pair_lj_cut_coul_long_opt.h | 2 +- src/OPT/pair_lj_cut_opt.h | 2 +- src/OPT/pair_lj_cut_tip4p_long_opt.h | 2 +- src/OPT/pair_lj_long_coul_long_opt.h | 2 +- src/OPT/pair_morse_opt.h | 2 +- src/OPT/pair_ufm_opt.h | 2 +- src/PERI/atom_vec_peri.h | 2 +- src/PERI/compute_damage_atom.h | 2 +- src/PERI/compute_dilatation_atom.h | 2 +- src/PERI/compute_plasticity_atom.h | 2 +- src/PERI/fix_peri_neigh.h | 2 +- src/PERI/pair_peri_eps.h | 2 +- src/PERI/pair_peri_lps.h | 2 +- src/PERI/pair_peri_pmb.h | 2 +- src/PERI/pair_peri_ves.h | 2 +- src/PLUGIN/plugin.h | 2 +- src/POEMS/fix_poems.h | 2 +- src/PYTHON/fix_python_invoke.h | 4 ++-- src/PYTHON/fix_python_move.h | 2 +- src/PYTHON/pair_python.h | 2 +- src/QEQ/fix_qeq_dynamic.h | 2 +- src/QEQ/fix_qeq_fire.h | 2 +- src/QEQ/fix_qeq_point.h | 2 +- src/QEQ/fix_qeq_shielded.h | 2 +- src/QEQ/fix_qeq_slater.h | 2 +- src/REPLICA/compute_event_displace.h | 2 +- src/REPLICA/fix_event_hyper.h | 2 +- src/REPLICA/fix_event_prd.h | 2 +- src/REPLICA/fix_event_tad.h | 2 +- src/REPLICA/fix_hyper_global.h | 2 +- src/REPLICA/fix_hyper_local.h | 2 +- src/REPLICA/fix_neb.h | 2 +- src/REPLICA/hyper.h | 2 +- src/REPLICA/neb.h | 2 +- src/REPLICA/prd.h | 2 +- src/REPLICA/tad.h | 2 +- src/REPLICA/temper.h | 2 +- src/REPLICA/verlet_split.h | 2 +- src/RIGID/compute_erotate_rigid.h | 2 +- src/RIGID/compute_ke_rigid.h | 2 +- src/RIGID/compute_rigid_local.h | 2 +- src/RIGID/fix_ehex.h | 2 +- src/RIGID/fix_rattle.h | 2 +- src/RIGID/fix_rigid.h | 2 +- src/RIGID/fix_rigid_nph.h | 2 +- src/RIGID/fix_rigid_nph_small.h | 2 +- src/RIGID/fix_rigid_npt.h | 2 +- src/RIGID/fix_rigid_npt_small.h | 2 +- src/RIGID/fix_rigid_nve.h | 2 +- src/RIGID/fix_rigid_nve_small.h | 2 +- src/RIGID/fix_rigid_nvt.h | 2 +- src/RIGID/fix_rigid_nvt_small.h | 2 +- src/RIGID/fix_rigid_small.h | 2 +- src/RIGID/fix_shake.h | 2 +- src/SHOCK/fix_append_atoms.h | 2 +- src/SHOCK/fix_msst.h | 2 +- src/SHOCK/fix_nphug.h | 2 +- src/SHOCK/fix_wall_piston.h | 2 +- src/SNAP/compute_sna_atom.h | 2 +- src/SNAP/compute_snad_atom.h | 2 +- src/SNAP/compute_snap.h | 2 +- src/SNAP/compute_snav_atom.h | 2 +- src/SNAP/pair_snap.h | 2 +- src/SPIN/atom_vec_spin.h | 2 +- src/SPIN/compute_spin.h | 2 +- src/SPIN/fix_langevin_spin.h | 2 +- src/SPIN/fix_neb_spin.h | 2 +- src/SPIN/fix_nve_spin.h | 2 +- src/SPIN/fix_precession_spin.h | 2 +- src/SPIN/fix_setforce_spin.h | 2 +- src/SPIN/min_spin.h | 2 +- src/SPIN/min_spin_cg.h | 2 +- src/SPIN/min_spin_lbfgs.h | 2 +- src/SPIN/neb_spin.h | 2 +- src/SPIN/pair_spin_dipole_cut.h | 2 +- src/SPIN/pair_spin_dipole_long.h | 2 +- src/SPIN/pair_spin_dmi.h | 2 +- src/SPIN/pair_spin_exchange.h | 2 +- src/SPIN/pair_spin_exchange_biquadratic.h | 2 +- src/SPIN/pair_spin_magelec.h | 2 +- src/SPIN/pair_spin_neel.h | 2 +- src/SRD/fix_srd.h | 2 +- src/SRD/fix_wall_srd.h | 2 +- src/USER-ADIOS/dump_atom_adios.h | 2 +- src/USER-ADIOS/dump_custom_adios.h | 2 +- src/USER-ADIOS/reader_adios.h | 2 +- src/USER-ATC/fix_atc.h | 2 +- src/USER-AWPMD/atom_vec_wavepacket.h | 2 +- src/USER-AWPMD/fix_nve_awpmd.h | 2 +- src/USER-AWPMD/pair_awpmd_cut.h | 2 +- src/USER-BOCS/compute_pressure_bocs.h | 2 +- src/USER-BOCS/fix_bocs.h | 2 +- src/USER-CGDNA/bond_oxdna2_fene.h | 2 +- src/USER-CGDNA/bond_oxdna_fene.h | 2 +- src/USER-CGDNA/bond_oxrna2_fene.h | 2 +- src/USER-CGDNA/fix_nve_dot.h | 2 +- src/USER-CGDNA/fix_nve_dotc_langevin.h | 2 +- src/USER-CGDNA/pair_oxdna2_coaxstk.h | 2 +- src/USER-CGDNA/pair_oxdna2_dh.h | 2 +- src/USER-CGDNA/pair_oxdna2_excv.h | 2 +- src/USER-CGDNA/pair_oxdna_coaxstk.h | 4 ++-- src/USER-CGDNA/pair_oxdna_excv.h | 2 +- src/USER-CGDNA/pair_oxdna_hbond.h | 4 ++-- src/USER-CGDNA/pair_oxdna_stk.h | 4 ++-- src/USER-CGDNA/pair_oxdna_xstk.h | 4 ++-- src/USER-CGDNA/pair_oxrna2_dh.h | 2 +- src/USER-CGDNA/pair_oxrna2_excv.h | 2 +- src/USER-CGDNA/pair_oxrna2_hbond.h | 2 +- src/USER-CGDNA/pair_oxrna2_stk.h | 2 +- src/USER-CGDNA/pair_oxrna2_xstk.h | 2 +- src/USER-CGSDK/angle_sdk.h | 2 +- src/USER-CGSDK/pair_lj_sdk.h | 2 +- src/USER-CGSDK/pair_lj_sdk_coul_long.h | 2 +- src/USER-CGSDK/pair_lj_sdk_coul_msm.h | 2 +- src/USER-COLVARS/fix_colvars.h | 2 +- src/USER-COLVARS/group_ndx.h | 2 +- src/USER-COLVARS/ndx_group.h | 2 +- src/USER-DIFFRACTION/compute_saed.h | 2 +- src/USER-DIFFRACTION/compute_xrd.h | 2 +- src/USER-DIFFRACTION/fix_saed_vtk.h | 2 +- src/USER-DPD/atom_vec_dpd.h | 2 +- src/USER-DPD/compute_dpd.h | 2 +- src/USER-DPD/compute_dpd_atom.h | 2 +- src/USER-DPD/fix_dpd_energy.h | 2 +- src/USER-DPD/fix_eos_cv.h | 2 +- src/USER-DPD/fix_eos_table.h | 2 +- src/USER-DPD/fix_eos_table_rx.h | 2 +- src/USER-DPD/fix_rx.h | 2 +- src/USER-DPD/fix_shardlow.h | 2 +- src/USER-DPD/pair_dpd_fdt.h | 2 +- src/USER-DPD/pair_dpd_fdt_energy.h | 2 +- src/USER-DPD/pair_exp6_rx.h | 2 +- src/USER-DPD/pair_multi_lucy.h | 2 +- src/USER-DPD/pair_multi_lucy_rx.h | 2 +- src/USER-DPD/pair_table_rx.h | 2 +- src/USER-DRUDE/compute_temp_drude.h | 2 +- src/USER-DRUDE/fix_drude.h | 2 +- src/USER-DRUDE/fix_drude_transform.h | 4 ++-- src/USER-DRUDE/fix_langevin_drude.h | 2 +- src/USER-DRUDE/fix_tgnpt_drude.h | 2 +- src/USER-DRUDE/fix_tgnvt_drude.h | 2 +- src/USER-DRUDE/pair_coul_tt.h | 2 +- src/USER-DRUDE/pair_lj_cut_thole_long.h | 2 +- src/USER-DRUDE/pair_thole.h | 2 +- src/USER-EFF/atom_vec_electron.h | 2 +- src/USER-EFF/compute_ke_atom_eff.h | 2 +- src/USER-EFF/compute_ke_eff.h | 2 +- src/USER-EFF/compute_temp_deform_eff.h | 2 +- src/USER-EFF/compute_temp_eff.h | 2 +- src/USER-EFF/compute_temp_region_eff.h | 2 +- src/USER-EFF/fix_langevin_eff.h | 2 +- src/USER-EFF/fix_nph_eff.h | 2 +- src/USER-EFF/fix_npt_eff.h | 2 +- src/USER-EFF/fix_nve_eff.h | 2 +- src/USER-EFF/fix_nvt_eff.h | 2 +- src/USER-EFF/fix_nvt_sllod_eff.h | 2 +- src/USER-EFF/fix_temp_rescale_eff.h | 2 +- src/USER-EFF/pair_eff_cut.h | 2 +- src/USER-FEP/compute_fep.h | 2 +- src/USER-FEP/fix_adapt_fep.h | 2 +- src/USER-FEP/pair_coul_cut_soft.h | 2 +- src/USER-FEP/pair_coul_long_soft.h | 2 +- src/USER-FEP/pair_lj_charmm_coul_long_soft.h | 2 +- src/USER-FEP/pair_lj_class2_coul_cut_soft.h | 2 +- src/USER-FEP/pair_lj_class2_coul_long_soft.h | 2 +- src/USER-FEP/pair_lj_class2_soft.h | 2 +- src/USER-FEP/pair_lj_cut_coul_cut_soft.h | 2 +- src/USER-FEP/pair_lj_cut_coul_long_soft.h | 2 +- src/USER-FEP/pair_lj_cut_soft.h | 2 +- src/USER-FEP/pair_lj_cut_tip4p_long_soft.h | 2 +- src/USER-FEP/pair_morse_soft.h | 2 +- src/USER-FEP/pair_tip4p_long_soft.h | 2 +- src/USER-H5MD/dump_h5md.h | 2 +- src/USER-INTEL/angle_charmm_intel.h | 2 +- src/USER-INTEL/angle_harmonic_intel.h | 2 +- src/USER-INTEL/bond_fene_intel.h | 2 +- src/USER-INTEL/bond_harmonic_intel.h | 2 +- src/USER-INTEL/dihedral_charmm_intel.h | 2 +- src/USER-INTEL/dihedral_fourier_intel.h | 2 +- src/USER-INTEL/dihedral_harmonic_intel.h | 2 +- src/USER-INTEL/dihedral_opls_intel.h | 2 +- src/USER-INTEL/fix_intel.h | 2 +- src/USER-INTEL/fix_npt_intel.h | 2 +- src/USER-INTEL/fix_nve_asphere_intel.h | 2 +- src/USER-INTEL/fix_nve_intel.h | 2 +- src/USER-INTEL/fix_nvt_intel.h | 2 +- src/USER-INTEL/fix_nvt_sllod_intel.h | 2 +- src/USER-INTEL/improper_cvff_intel.h | 2 +- src/USER-INTEL/improper_harmonic_intel.h | 2 +- src/USER-INTEL/pair_airebo_intel.h | 2 +- src/USER-INTEL/pair_airebo_morse_intel.h | 2 +- src/USER-INTEL/pair_buck_coul_cut_intel.h | 2 +- src/USER-INTEL/pair_buck_coul_long_intel.h | 2 +- src/USER-INTEL/pair_buck_intel.h | 2 +- src/USER-INTEL/pair_dpd_intel.h | 2 +- src/USER-INTEL/pair_eam_alloy_intel.h | 2 +- src/USER-INTEL/pair_eam_fs_intel.h | 2 +- src/USER-INTEL/pair_eam_intel.h | 2 +- src/USER-INTEL/pair_gayberne_intel.h | 2 +- src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h | 2 +- src/USER-INTEL/pair_lj_charmm_coul_long_intel.h | 2 +- src/USER-INTEL/pair_lj_cut_coul_long_intel.h | 2 +- src/USER-INTEL/pair_lj_cut_intel.h | 2 +- src/USER-INTEL/pair_lj_long_coul_long_intel.h | 2 +- src/USER-INTEL/pair_rebo_intel.h | 2 +- src/USER-INTEL/pair_sw_intel.h | 2 +- src/USER-INTEL/pair_tersoff_intel.h | 2 +- src/USER-INTEL/pppm_disp_intel.h | 2 +- src/USER-INTEL/pppm_intel.h | 2 +- src/USER-INTEL/verlet_lrt_intel.h | 2 +- src/USER-LB/fix_lb_fluid.h | 2 +- src/USER-LB/fix_lb_momentum.h | 2 +- src/USER-LB/fix_lb_pc.h | 2 +- src/USER-LB/fix_lb_rigid_pc_sphere.h | 2 +- src/USER-LB/fix_lb_viscous.h | 2 +- src/USER-MANIFOLD/fix_manifoldforce.h | 2 +- src/USER-MANIFOLD/fix_nve_manifold_rattle.h | 2 +- src/USER-MANIFOLD/fix_nvt_manifold_rattle.h | 2 +- src/USER-MEAMC/pair_meamc.h | 4 ++-- src/USER-MESODPD/atom_vec_edpd.h | 2 +- src/USER-MESODPD/atom_vec_mdpd.h | 2 +- src/USER-MESODPD/atom_vec_tdpd.h | 2 +- src/USER-MESODPD/compute_edpd_temp_atom.h | 2 +- src/USER-MESODPD/compute_tdpd_cc_atom.h | 2 +- src/USER-MESODPD/fix_edpd_source.h | 2 +- src/USER-MESODPD/fix_mvv_dpd.h | 2 +- src/USER-MESODPD/fix_mvv_edpd.h | 2 +- src/USER-MESODPD/fix_mvv_tdpd.h | 2 +- src/USER-MESODPD/fix_tdpd_source.h | 2 +- src/USER-MESODPD/pair_edpd.h | 2 +- src/USER-MESODPD/pair_mdpd.h | 2 +- src/USER-MESODPD/pair_mdpd_rhosum.h | 2 +- src/USER-MESODPD/pair_tdpd.h | 2 +- src/USER-MESONT/atom_vec_mesont.h | 2 +- src/USER-MESONT/compute_mesont.h | 2 +- src/USER-MESONT/pair_mesocnt.h | 2 +- src/USER-MESONT/pair_mesont_tpm.h | 2 +- src/USER-MGPT/pair_mgpt.h | 2 +- src/USER-MISC/angle_cosine_shift.h | 2 +- src/USER-MISC/angle_cosine_shift_exp.h | 2 +- src/USER-MISC/angle_dipole.h | 2 +- src/USER-MISC/angle_fourier.h | 2 +- src/USER-MISC/angle_fourier_simple.h | 2 +- src/USER-MISC/angle_gaussian.h | 2 +- src/USER-MISC/angle_quartic.h | 2 +- src/USER-MISC/bond_gaussian.h | 2 +- src/USER-MISC/bond_harmonic_shift.h | 2 +- src/USER-MISC/bond_harmonic_shift_cut.h | 2 +- src/USER-MISC/bond_special.h | 2 +- src/USER-MISC/compute_ackland_atom.h | 2 +- src/USER-MISC/compute_basal_atom.h | 2 +- src/USER-MISC/compute_cnp_atom.h | 2 +- src/USER-MISC/compute_entropy_atom.h | 2 +- src/USER-MISC/compute_gyration_shape.h | 2 +- src/USER-MISC/compute_gyration_shape_chunk.h | 2 +- src/USER-MISC/compute_hma.h | 2 +- src/USER-MISC/compute_momentum.h | 2 +- src/USER-MISC/compute_pressure_cylinder.h | 2 +- src/USER-MISC/compute_pressure_grem.h | 2 +- src/USER-MISC/compute_stress_mop.h | 2 +- src/USER-MISC/compute_stress_mop_profile.h | 2 +- src/USER-MISC/compute_temp_rotate.h | 2 +- src/USER-MISC/compute_viscosity_cos.h | 2 +- src/USER-MISC/dihedral_cosine_shift_exp.h | 2 +- src/USER-MISC/dihedral_fourier.h | 2 +- src/USER-MISC/dihedral_nharmonic.h | 2 +- src/USER-MISC/dihedral_quadratic.h | 2 +- src/USER-MISC/dihedral_spherical.h | 2 +- src/USER-MISC/dihedral_table.h | 2 +- src/USER-MISC/dihedral_table_cut.h | 2 +- src/USER-MISC/fix_accelerate_cos.h | 2 +- src/USER-MISC/fix_addtorque.h | 2 +- src/USER-MISC/fix_ave_correlate_long.h | 2 +- src/USER-MISC/fix_electron_stopping.h | 2 +- src/USER-MISC/fix_electron_stopping_fit.h | 2 +- src/USER-MISC/fix_ffl.h | 2 +- src/USER-MISC/fix_filter_corotate.h | 2 +- src/USER-MISC/fix_flow_gauss.h | 2 +- src/USER-MISC/fix_gle.h | 2 +- src/USER-MISC/fix_grem.h | 2 +- src/USER-MISC/fix_imd.h | 2 +- src/USER-MISC/fix_ipi.h | 2 +- src/USER-MISC/fix_momentum_chunk.h | 2 +- src/USER-MISC/fix_npt_cauchy.h | 2 +- src/USER-MISC/fix_nvk.h | 2 +- src/USER-MISC/fix_orient_eco.h | 2 +- src/USER-MISC/fix_pafi.h | 2 +- src/USER-MISC/fix_pimd.h | 2 +- src/USER-MISC/fix_propel_self.h | 2 +- src/USER-MISC/fix_rhok.h | 2 +- src/USER-MISC/fix_smd.h | 2 +- src/USER-MISC/fix_srp.h | 2 +- src/USER-MISC/fix_ti_spring.h | 2 +- src/USER-MISC/fix_ttm_mod.h | 2 +- src/USER-MISC/fix_wall_ees.h | 2 +- src/USER-MISC/fix_wall_reflect_stochastic.h | 2 +- src/USER-MISC/fix_wall_region_ees.h | 2 +- src/USER-MISC/improper_cossq.h | 2 +- src/USER-MISC/improper_distance.h | 2 +- src/USER-MISC/improper_fourier.h | 2 +- src/USER-MISC/improper_ring.h | 2 +- src/USER-MISC/pair_agni.h | 2 +- src/USER-MISC/pair_buck_mdf.h | 2 +- src/USER-MISC/pair_cosine_squared.h | 2 +- src/USER-MISC/pair_coul_diel.h | 2 +- src/USER-MISC/pair_coul_shield.h | 2 +- src/USER-MISC/pair_coul_slater_cut.h | 2 +- src/USER-MISC/pair_coul_slater_long.h | 2 +- src/USER-MISC/pair_dpd_ext.h | 6 +++--- src/USER-MISC/pair_dpd_ext_tstat.h | 6 +++--- src/USER-MISC/pair_drip.h | 2 +- src/USER-MISC/pair_e3b.h | 2 +- src/USER-MISC/pair_edip.h | 2 +- src/USER-MISC/pair_edip_multi.h | 2 +- src/USER-MISC/pair_extep.h | 2 +- src/USER-MISC/pair_gauss_cut.h | 2 +- src/USER-MISC/pair_ilp_graphene_hbn.h | 2 +- src/USER-MISC/pair_kolmogorov_crespi_full.h | 2 +- src/USER-MISC/pair_kolmogorov_crespi_z.h | 2 +- src/USER-MISC/pair_lebedeva_z.h | 2 +- src/USER-MISC/pair_lennard_mdf.h | 2 +- src/USER-MISC/pair_list.h | 2 +- src/USER-MISC/pair_lj_expand_coul_long.h | 2 +- src/USER-MISC/pair_lj_mdf.h | 2 +- src/USER-MISC/pair_lj_sf_dipole_sf.h | 2 +- src/USER-MISC/pair_local_density.h | 2 +- src/USER-MISC/pair_meam_spline.h | 2 +- src/USER-MISC/pair_meam_sw_spline.h | 2 +- src/USER-MISC/pair_momb.h | 2 +- src/USER-MISC/pair_morse_smooth_linear.h | 2 +- src/USER-MISC/pair_srp.h | 2 +- src/USER-MISC/pair_tersoff_table.h | 2 +- src/USER-MISC/pair_wf_cut.h | 2 +- src/USER-MISC/temper_grem.h | 2 +- src/USER-MISC/temper_npt.h | 2 +- src/USER-MOFFF/angle_class2_p6.h | 2 +- src/USER-MOFFF/angle_cosine_buck6d.h | 2 +- src/USER-MOFFF/improper_inversion_harmonic.h | 2 +- src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h | 2 +- src/USER-MOFFF/pair_buck6d_coul_gauss_long.h | 2 +- src/USER-MOLFILE/dump_molfile.h | 2 +- src/USER-MOLFILE/reader_molfile.h | 2 +- src/USER-NETCDF/dump_netcdf.h | 2 +- src/USER-NETCDF/dump_netcdf_mpiio.h | 2 +- src/USER-OMP/angle_charmm_omp.h | 2 +- src/USER-OMP/angle_class2_omp.h | 2 +- src/USER-OMP/angle_cosine_delta_omp.h | 2 +- src/USER-OMP/angle_cosine_omp.h | 2 +- src/USER-OMP/angle_cosine_periodic_omp.h | 2 +- src/USER-OMP/angle_cosine_shift_exp_omp.h | 2 +- src/USER-OMP/angle_cosine_shift_omp.h | 2 +- src/USER-OMP/angle_cosine_squared_omp.h | 2 +- src/USER-OMP/angle_dipole_omp.h | 2 +- src/USER-OMP/angle_fourier_omp.h | 2 +- src/USER-OMP/angle_fourier_simple_omp.h | 2 +- src/USER-OMP/angle_harmonic_omp.h | 2 +- src/USER-OMP/angle_quartic_omp.h | 2 +- src/USER-OMP/angle_sdk_omp.h | 2 +- src/USER-OMP/angle_table_omp.h | 2 +- src/USER-OMP/bond_class2_omp.h | 2 +- src/USER-OMP/bond_fene_expand_omp.h | 2 +- src/USER-OMP/bond_fene_omp.h | 2 +- src/USER-OMP/bond_gromos_omp.h | 2 +- src/USER-OMP/bond_harmonic_omp.h | 2 +- src/USER-OMP/bond_harmonic_shift_cut_omp.h | 2 +- src/USER-OMP/bond_harmonic_shift_omp.h | 2 +- src/USER-OMP/bond_morse_omp.h | 2 +- src/USER-OMP/bond_nonlinear_omp.h | 2 +- src/USER-OMP/bond_quartic_omp.h | 2 +- src/USER-OMP/bond_table_omp.h | 2 +- src/USER-OMP/dihedral_charmm_omp.h | 2 +- src/USER-OMP/dihedral_class2_omp.h | 2 +- src/USER-OMP/dihedral_cosine_shift_exp_omp.h | 2 +- src/USER-OMP/dihedral_fourier_omp.h | 2 +- src/USER-OMP/dihedral_harmonic_omp.h | 2 +- src/USER-OMP/dihedral_helix_omp.h | 2 +- src/USER-OMP/dihedral_multi_harmonic_omp.h | 2 +- src/USER-OMP/dihedral_nharmonic_omp.h | 2 +- src/USER-OMP/dihedral_opls_omp.h | 2 +- src/USER-OMP/dihedral_quadratic_omp.h | 2 +- src/USER-OMP/dihedral_table_omp.h | 2 +- src/USER-OMP/ewald_omp.h | 2 +- src/USER-OMP/fix_gravity_omp.h | 2 +- src/USER-OMP/fix_neigh_history_omp.h | 2 +- src/USER-OMP/fix_nph_asphere_omp.h | 2 +- src/USER-OMP/fix_nph_omp.h | 2 +- src/USER-OMP/fix_nph_sphere_omp.h | 2 +- src/USER-OMP/fix_npt_asphere_omp.h | 2 +- src/USER-OMP/fix_npt_omp.h | 2 +- src/USER-OMP/fix_npt_sphere_omp.h | 2 +- src/USER-OMP/fix_nve_omp.h | 2 +- src/USER-OMP/fix_nve_sphere_omp.h | 2 +- src/USER-OMP/fix_nvt_asphere_omp.h | 2 +- src/USER-OMP/fix_nvt_omp.h | 2 +- src/USER-OMP/fix_nvt_sllod_omp.h | 2 +- src/USER-OMP/fix_nvt_sphere_omp.h | 2 +- src/USER-OMP/fix_omp.h | 2 +- src/USER-OMP/fix_peri_neigh_omp.h | 2 +- src/USER-OMP/fix_qeq_comb_omp.h | 2 +- src/USER-OMP/fix_qeq_reax_omp.h | 2 +- src/USER-OMP/fix_rigid_nph_omp.h | 2 +- src/USER-OMP/fix_rigid_npt_omp.h | 2 +- src/USER-OMP/fix_rigid_nve_omp.h | 2 +- src/USER-OMP/fix_rigid_nvt_omp.h | 2 +- src/USER-OMP/fix_rigid_omp.h | 2 +- src/USER-OMP/fix_rigid_small_omp.h | 2 +- src/USER-OMP/improper_class2_omp.h | 2 +- src/USER-OMP/improper_cossq_omp.h | 2 +- src/USER-OMP/improper_cvff_omp.h | 2 +- src/USER-OMP/improper_fourier_omp.h | 2 +- src/USER-OMP/improper_harmonic_omp.h | 2 +- src/USER-OMP/improper_ring_omp.h | 2 +- src/USER-OMP/improper_umbrella_omp.h | 2 +- src/USER-OMP/msm_cg_omp.h | 2 +- src/USER-OMP/msm_omp.h | 2 +- src/USER-OMP/pair_adp_omp.h | 2 +- src/USER-OMP/pair_agni_omp.h | 2 +- src/USER-OMP/pair_airebo_morse_omp.h | 2 +- src/USER-OMP/pair_airebo_omp.h | 2 +- src/USER-OMP/pair_beck_omp.h | 2 +- src/USER-OMP/pair_born_coul_long_omp.h | 2 +- src/USER-OMP/pair_born_coul_msm_omp.h | 2 +- src/USER-OMP/pair_born_coul_wolf_omp.h | 2 +- src/USER-OMP/pair_born_omp.h | 2 +- src/USER-OMP/pair_brownian_omp.h | 2 +- src/USER-OMP/pair_brownian_poly_omp.h | 2 +- src/USER-OMP/pair_buck_coul_cut_omp.h | 2 +- src/USER-OMP/pair_buck_coul_long_omp.h | 2 +- src/USER-OMP/pair_buck_coul_msm_omp.h | 2 +- src/USER-OMP/pair_buck_long_coul_long_omp.h | 2 +- src/USER-OMP/pair_buck_omp.h | 2 +- src/USER-OMP/pair_colloid_omp.h | 2 +- src/USER-OMP/pair_comb_omp.h | 2 +- src/USER-OMP/pair_coul_cut_global_omp.h | 2 +- src/USER-OMP/pair_coul_cut_omp.h | 2 +- src/USER-OMP/pair_coul_cut_soft_omp.h | 2 +- src/USER-OMP/pair_coul_debye_omp.h | 2 +- src/USER-OMP/pair_coul_diel_omp.h | 2 +- src/USER-OMP/pair_coul_dsf_omp.h | 2 +- src/USER-OMP/pair_coul_long_omp.h | 2 +- src/USER-OMP/pair_coul_long_soft_omp.h | 2 +- src/USER-OMP/pair_coul_msm_omp.h | 2 +- src/USER-OMP/pair_coul_wolf_omp.h | 2 +- src/USER-OMP/pair_dpd_omp.h | 2 +- src/USER-OMP/pair_dpd_tstat_omp.h | 2 +- src/USER-OMP/pair_eam_alloy_omp.h | 2 +- src/USER-OMP/pair_eam_fs_omp.h | 2 +- src/USER-OMP/pair_eam_omp.h | 2 +- src/USER-OMP/pair_edip_omp.h | 2 +- src/USER-OMP/pair_eim_omp.h | 2 +- src/USER-OMP/pair_gauss_cut_omp.h | 2 +- src/USER-OMP/pair_gauss_omp.h | 2 +- src/USER-OMP/pair_gayberne_omp.h | 2 +- src/USER-OMP/pair_gran_hertz_history_omp.h | 2 +- src/USER-OMP/pair_gran_hooke_history_omp.h | 2 +- src/USER-OMP/pair_gran_hooke_omp.h | 2 +- src/USER-OMP/pair_hbond_dreiding_lj_omp.h | 2 +- src/USER-OMP/pair_hbond_dreiding_morse_omp.h | 2 +- src/USER-OMP/pair_lj96_cut_omp.h | 2 +- .../pair_lj_charmm_coul_charmm_implicit_omp.h | 2 +- src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h | 2 +- src/USER-OMP/pair_lj_charmm_coul_long_omp.h | 2 +- src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h | 2 +- src/USER-OMP/pair_lj_charmm_coul_msm_omp.h | 2 +- src/USER-OMP/pair_lj_class2_coul_cut_omp.h | 2 +- src/USER-OMP/pair_lj_class2_coul_long_omp.h | 2 +- src/USER-OMP/pair_lj_class2_omp.h | 2 +- src/USER-OMP/pair_lj_cubic_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_cut_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_debye_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_dsf_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_long_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_msm_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_wolf_omp.h | 2 +- src/USER-OMP/pair_lj_cut_dipole_cut_omp.h | 2 +- src/USER-OMP/pair_lj_cut_omp.h | 2 +- src/USER-OMP/pair_lj_cut_soft_omp.h | 2 +- src/USER-OMP/pair_lj_cut_thole_long_omp.h | 2 +- src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h | 2 +- src/USER-OMP/pair_lj_cut_tip4p_long_omp.h | 2 +- src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h | 2 +- src/USER-OMP/pair_lj_expand_omp.h | 2 +- src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h | 2 +- src/USER-OMP/pair_lj_gromacs_omp.h | 2 +- src/USER-OMP/pair_lj_long_coul_long_omp.h | 2 +- src/USER-OMP/pair_lj_long_tip4p_long_omp.h | 2 +- src/USER-OMP/pair_lj_relres_omp.h | 2 +- src/USER-OMP/pair_lj_sdk_coul_long_omp.h | 2 +- src/USER-OMP/pair_lj_sdk_coul_msm_omp.h | 2 +- src/USER-OMP/pair_lj_sdk_omp.h | 2 +- src/USER-OMP/pair_lj_sf_dipole_sf_omp.h | 2 +- src/USER-OMP/pair_lj_smooth_linear_omp.h | 4 ++-- src/USER-OMP/pair_lj_smooth_omp.h | 2 +- src/USER-OMP/pair_lubricate_omp.h | 2 +- src/USER-OMP/pair_lubricate_poly_omp.h | 2 +- src/USER-OMP/pair_meam_spline_omp.h | 2 +- src/USER-OMP/pair_morse_omp.h | 2 +- src/USER-OMP/pair_morse_smooth_linear_omp.h | 2 +- src/USER-OMP/pair_nm_cut_coul_cut_omp.h | 2 +- src/USER-OMP/pair_nm_cut_coul_long_omp.h | 2 +- src/USER-OMP/pair_nm_cut_omp.h | 2 +- src/USER-OMP/pair_peri_lps_omp.h | 2 +- src/USER-OMP/pair_peri_pmb_omp.h | 2 +- src/USER-OMP/pair_reaxc_omp.h | 2 +- src/USER-OMP/pair_rebo_omp.h | 2 +- src/USER-OMP/pair_resquared_omp.h | 2 +- src/USER-OMP/pair_soft_omp.h | 2 +- src/USER-OMP/pair_sw_omp.h | 2 +- src/USER-OMP/pair_table_omp.h | 2 +- src/USER-OMP/pair_tersoff_mod_c_omp.h | 2 +- src/USER-OMP/pair_tersoff_mod_omp.h | 2 +- src/USER-OMP/pair_tersoff_omp.h | 2 +- src/USER-OMP/pair_tersoff_table_omp.h | 2 +- src/USER-OMP/pair_tersoff_zbl_omp.h | 2 +- src/USER-OMP/pair_tip4p_cut_omp.h | 2 +- src/USER-OMP/pair_tip4p_long_omp.h | 2 +- src/USER-OMP/pair_tip4p_long_soft_omp.h | 2 +- src/USER-OMP/pair_ufm_omp.h | 2 +- src/USER-OMP/pair_vashishta_omp.h | 2 +- src/USER-OMP/pair_vashishta_table_omp.h | 2 +- src/USER-OMP/pair_yukawa_colloid_omp.h | 2 +- src/USER-OMP/pair_yukawa_omp.h | 2 +- src/USER-OMP/pair_zbl_omp.h | 2 +- src/USER-OMP/pppm_cg_omp.h | 2 +- src/USER-OMP/pppm_disp_omp.h | 2 +- src/USER-OMP/pppm_disp_tip4p_omp.h | 2 +- src/USER-OMP/pppm_omp.h | 2 +- src/USER-OMP/pppm_tip4p_omp.h | 2 +- src/USER-OMP/respa_omp.h | 2 +- src/USER-PACE/pair_pace.h | 2 +- src/USER-PHONON/dynamical_matrix.h | 2 +- src/USER-PHONON/fix_phonon.h | 2 +- src/USER-PHONON/third_order.h | 2 +- src/USER-PLUMED/fix_plumed.h | 2 +- src/USER-PTM/compute_ptm_atom.h | 2 +- src/USER-QMMM/fix_qmmm.h | 2 +- src/USER-QTB/fix_qbmsst.h | 2 +- src/USER-QTB/fix_qtb.h | 2 +- src/USER-QUIP/pair_quip.h | 2 +- src/USER-REACTION/fix_bond_react.h | 2 +- src/USER-REAXC/compute_spec_atom.h | 2 +- src/USER-REAXC/fix_qeq_reax.h | 2 +- src/USER-REAXC/fix_reaxc.h | 2 +- src/USER-REAXC/fix_reaxc_bonds.h | 2 +- src/USER-REAXC/fix_reaxc_species.h | 2 +- src/USER-REAXC/pair_reaxc.h | 2 +- src/USER-SCAFACOS/scafacos.h | 2 +- src/USER-SDPD/fix_meso_move.h | 2 +- src/USER-SDPD/fix_rigid_meso.h | 2 +- src/USER-SDPD/pair_sdpd_taitwater_isothermal.h | 2 +- src/USER-SMD/atom_vec_smd.h | 2 +- src/USER-SMD/compute_smd_contact_radius.h | 2 +- src/USER-SMD/compute_smd_damage.h | 2 +- src/USER-SMD/compute_smd_hourglass_error.h | 2 +- src/USER-SMD/compute_smd_internal_energy.h | 2 +- src/USER-SMD/compute_smd_plastic_strain.h | 2 +- src/USER-SMD/compute_smd_plastic_strain_rate.h | 2 +- src/USER-SMD/compute_smd_rho.h | 2 +- src/USER-SMD/compute_smd_tlsph_defgrad.h | 2 +- src/USER-SMD/compute_smd_tlsph_dt.h | 2 +- src/USER-SMD/compute_smd_tlsph_num_neighs.h | 2 +- src/USER-SMD/compute_smd_tlsph_shape.h | 2 +- src/USER-SMD/compute_smd_tlsph_strain.h | 2 +- src/USER-SMD/compute_smd_tlsph_strain_rate.h | 2 +- src/USER-SMD/compute_smd_tlsph_stress.h | 2 +- src/USER-SMD/compute_smd_triangle_vertices.h | 2 +- src/USER-SMD/compute_smd_ulsph_effm.h | 2 +- src/USER-SMD/compute_smd_ulsph_num_neighs.h | 2 +- src/USER-SMD/compute_smd_ulsph_strain.h | 2 +- src/USER-SMD/compute_smd_ulsph_strain_rate.h | 2 +- src/USER-SMD/compute_smd_ulsph_stress.h | 2 +- src/USER-SMD/compute_smd_vol.h | 2 +- src/USER-SMD/fix_smd_adjust_dt.h | 2 +- src/USER-SMD/fix_smd_integrate_tlsph.h | 2 +- src/USER-SMD/fix_smd_integrate_ulsph.h | 2 +- src/USER-SMD/fix_smd_move_triangulated_surface.h | 2 +- src/USER-SMD/fix_smd_setvel.h | 2 +- .../fix_smd_tlsph_reference_configuration.h | 2 +- src/USER-SMD/fix_smd_wall_surface.h | 2 +- src/USER-SMD/pair_smd_hertz.h | 2 +- src/USER-SMD/pair_smd_tlsph.h | 2 +- src/USER-SMD/pair_smd_triangulated_surface.h | 2 +- src/USER-SMD/pair_smd_ulsph.h | 2 +- src/USER-SMTBQ/pair_smtbq.h | 2 +- src/USER-SPH/atom_vec_sph.h | 2 +- src/USER-SPH/compute_sph_e_atom.h | 2 +- src/USER-SPH/compute_sph_rho_atom.h | 2 +- src/USER-SPH/compute_sph_t_atom.h | 2 +- src/USER-SPH/fix_sph.h | 2 +- src/USER-SPH/fix_sph_stationary.h | 2 +- src/USER-SPH/pair_sph_heatconduction.h | 2 +- src/USER-SPH/pair_sph_idealgas.h | 2 +- src/USER-SPH/pair_sph_lj.h | 2 +- src/USER-SPH/pair_sph_rhosum.h | 2 +- src/USER-SPH/pair_sph_taitwater.h | 2 +- src/USER-SPH/pair_sph_taitwater_morris.h | 2 +- src/USER-TALLY/compute_force_tally.h | 2 +- src/USER-TALLY/compute_heat_flux_tally.h | 2 +- src/USER-TALLY/compute_pe_mol_tally.h | 2 +- src/USER-TALLY/compute_pe_tally.h | 2 +- src/USER-TALLY/compute_stress_tally.h | 2 +- src/USER-UEF/compute_pressure_uef.h | 2 +- src/USER-UEF/compute_temp_uef.h | 2 +- src/USER-UEF/dump_cfg_uef.h | 2 +- src/USER-UEF/fix_npt_uef.h | 2 +- src/USER-UEF/fix_nvt_uef.h | 2 +- src/USER-VTK/dump_vtk.h | 2 +- src/USER-YAFF/angle_cross.h | 2 +- src/USER-YAFF/angle_mm3.h | 2 +- src/USER-YAFF/bond_mm3.h | 2 +- src/USER-YAFF/improper_distharm.h | 2 +- src/USER-YAFF/improper_sqdistharm.h | 2 +- src/USER-YAFF/pair_lj_switch3_coulgauss_long.h | 2 +- src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h | 2 +- src/VORONOI/compute_voronoi_atom.h | 2 +- src/angle_deprecated.h | 2 +- src/angle_hybrid.h | 2 +- src/angle_zero.h | 2 +- src/atom_vec_atomic.h | 2 +- src/atom_vec_body.cpp | 8 +++++--- src/atom_vec_body.h | 2 +- src/atom_vec_charge.h | 2 +- src/atom_vec_ellipsoid.h | 2 +- src/atom_vec_hybrid.h | 2 +- src/atom_vec_line.h | 2 +- src/atom_vec_sphere.h | 2 +- src/atom_vec_tri.h | 2 +- src/balance.h | 2 +- src/bond_deprecated.h | 2 +- src/bond_hybrid.h | 2 +- src/bond_zero.h | 2 +- src/change_box.h | 2 +- src/compute_adf.h | 2 +- src/compute_aggregate_atom.h | 2 +- src/compute_angle.h | 2 +- src/compute_angle_local.h | 2 +- src/compute_angmom_chunk.h | 2 +- src/compute_bond.h | 2 +- src/compute_bond_local.h | 2 +- src/compute_centro_atom.h | 2 +- src/compute_centroid_stress_atom.h | 2 +- src/compute_chunk_atom.h | 2 +- src/compute_chunk_spread_atom.h | 2 +- src/compute_cluster_atom.h | 2 +- src/compute_cna_atom.h | 2 +- src/compute_com.h | 2 +- src/compute_com_chunk.h | 2 +- src/compute_contact_atom.h | 2 +- src/compute_coord_atom.h | 2 +- src/compute_deprecated.h | 2 +- src/compute_dihedral.h | 2 +- src/compute_dihedral_local.h | 2 +- src/compute_dipole_chunk.h | 2 +- src/compute_displace_atom.h | 2 +- src/compute_erotate_sphere.h | 2 +- src/compute_erotate_sphere_atom.h | 2 +- src/compute_fragment_atom.h | 2 +- src/compute_global_atom.h | 2 +- src/compute_group_group.h | 2 +- src/compute_gyration.h | 2 +- src/compute_gyration_chunk.h | 2 +- src/compute_heat_flux.h | 2 +- src/compute_hexorder_atom.h | 2 +- src/compute_improper.h | 2 +- src/compute_improper_local.h | 2 +- src/compute_inertia_chunk.h | 2 +- src/compute_ke.h | 2 +- src/compute_ke_atom.h | 2 +- src/compute_msd.h | 2 +- src/compute_msd_chunk.h | 2 +- src/compute_omega_chunk.h | 2 +- src/compute_orientorder_atom.h | 2 +- src/compute_pair.h | 2 +- src/compute_pair_local.h | 2 +- src/compute_pe.h | 2 +- src/compute_pe_atom.h | 2 +- src/compute_pressure.h | 2 +- src/compute_property_atom.h | 2 +- src/compute_property_chunk.h | 2 +- src/compute_property_local.h | 2 +- src/compute_rdf.h | 2 +- src/compute_reduce.h | 2 +- src/compute_reduce_chunk.h | 2 +- src/compute_reduce_region.h | 2 +- src/compute_slice.h | 2 +- src/compute_stress_atom.h | 2 +- src/compute_temp.h | 2 +- src/compute_temp_chunk.h | 2 +- src/compute_temp_com.h | 2 +- src/compute_temp_deform.h | 2 +- src/compute_temp_partial.h | 2 +- src/compute_temp_profile.h | 2 +- src/compute_temp_ramp.h | 2 +- src/compute_temp_region.h | 2 +- src/compute_temp_sphere.h | 2 +- src/compute_torque_chunk.h | 2 +- src/compute_vacf.h | 2 +- src/compute_vcm_chunk.h | 2 +- src/create_atoms.h | 2 +- src/create_bonds.h | 2 +- src/create_box.h | 2 +- src/delete_atoms.h | 2 +- src/delete_bonds.h | 2 +- src/deprecated.h | 14 +++++++------- src/dihedral_deprecated.h | 2 +- src/dihedral_hybrid.h | 2 +- src/dihedral_zero.h | 2 +- src/displace_atoms.h | 2 +- src/dump_atom.h | 2 +- src/dump_cfg.h | 2 +- src/dump_custom.h | 2 +- src/dump_dcd.h | 2 +- src/dump_deprecated.h | 2 +- src/dump_image.h | 2 +- src/dump_local.h | 2 +- src/dump_movie.h | 2 +- src/dump_xyz.h | 2 +- src/fix_adapt.h | 2 +- src/fix_addforce.h | 2 +- src/fix_ave_atom.h | 2 +- src/fix_ave_chunk.h | 2 +- src/fix_ave_correlate.h | 2 +- src/fix_ave_histo.h | 2 +- src/fix_ave_histo_weight.h | 2 +- src/fix_ave_time.h | 2 +- src/fix_aveforce.h | 2 +- src/fix_balance.h | 2 +- src/fix_box_relax.h | 2 +- src/fix_controller.h | 2 +- src/fix_deform.h | 2 +- src/fix_deprecated.h | 6 +++--- src/fix_drag.h | 2 +- src/fix_dt_reset.h | 2 +- src/fix_dummy.h | 2 +- src/fix_enforce2d.h | 2 +- src/fix_external.h | 2 +- src/fix_gravity.h | 2 +- src/fix_group.h | 2 +- src/fix_halt.h | 2 +- src/fix_heat.h | 2 +- src/fix_indent.h | 2 +- src/fix_langevin.h | 2 +- src/fix_lineforce.h | 2 +- src/fix_minimize.h | 2 +- src/fix_momentum.h | 2 +- src/fix_move.h | 2 +- src/fix_neigh_history.h | 2 +- src/fix_nph.h | 2 +- src/fix_nph_sphere.h | 2 +- src/fix_npt.h | 2 +- src/fix_npt_sphere.h | 2 +- src/fix_numdiff.h | 2 +- src/fix_nve.h | 2 +- src/fix_nve_limit.h | 2 +- src/fix_nve_noforce.h | 2 +- src/fix_nve_sphere.h | 2 +- src/fix_nvt.h | 2 +- src/fix_nvt_sllod.h | 2 +- src/fix_nvt_sphere.h | 2 +- src/fix_planeforce.h | 2 +- src/fix_press_berendsen.h | 2 +- src/fix_print.h | 2 +- src/fix_property_atom.h | 2 +- src/fix_read_restart.h | 2 +- src/fix_recenter.h | 2 +- src/fix_respa.h | 2 +- src/fix_restrain.h | 2 +- src/fix_setforce.h | 2 +- src/fix_spring.h | 2 +- src/fix_spring_chunk.h | 2 +- src/fix_spring_rg.h | 2 +- src/fix_spring_self.h | 2 +- src/fix_store.h | 2 +- src/fix_store_force.h | 2 +- src/fix_store_state.h | 2 +- src/fix_temp_berendsen.h | 2 +- src/fix_temp_csld.h | 2 +- src/fix_temp_csvr.h | 2 +- src/fix_temp_rescale.h | 2 +- src/fix_tmd.h | 2 +- src/fix_vector.h | 2 +- src/fix_viscous.h | 2 +- src/fix_wall_harmonic.h | 2 +- src/fix_wall_lj1043.h | 2 +- src/fix_wall_lj126.h | 2 +- src/fix_wall_lj93.h | 2 +- src/fix_wall_morse.h | 2 +- src/fix_wall_reflect.h | 2 +- src/fix_wall_region.h | 2 +- src/improper_deprecated.h | 2 +- src/improper_hybrid.h | 2 +- src/improper_zero.h | 2 +- src/info.h | 2 +- src/kspace_deprecated.h | 2 +- src/min_cg.h | 2 +- src/min_fire.h | 2 +- src/min_fire_old.h | 2 +- src/min_hftn.h | 2 +- src/min_quickmin.h | 2 +- src/min_sd.h | 2 +- src/minimize.h | 2 +- src/ntopo_angle_all.h | 2 +- src/ntopo_angle_partial.h | 2 +- src/ntopo_angle_template.h | 2 +- src/ntopo_bond_all.h | 2 +- src/ntopo_bond_partial.h | 2 +- src/ntopo_bond_template.h | 2 +- src/ntopo_dihedral_all.h | 2 +- src/ntopo_dihedral_partial.h | 2 +- src/ntopo_dihedral_template.h | 2 +- src/ntopo_improper_all.h | 2 +- src/ntopo_improper_partial.h | 2 +- src/ntopo_improper_template.h | 2 +- src/pair_beck.h | 2 +- src/pair_born.h | 2 +- src/pair_born_coul_dsf.h | 2 +- src/pair_born_coul_wolf.h | 2 +- src/pair_buck.h | 2 +- src/pair_buck_coul_cut.h | 2 +- src/pair_coul_cut.h | 2 +- src/pair_coul_cut_global.h | 2 +- src/pair_coul_debye.h | 2 +- src/pair_coul_dsf.h | 2 +- src/pair_coul_streitz.h | 2 +- src/pair_coul_wolf.h | 2 +- src/pair_deprecated.h | 4 ++-- src/pair_dpd.h | 2 +- src/pair_dpd_tstat.h | 2 +- src/pair_gauss.h | 2 +- src/pair_hybrid.h | 2 +- src/pair_hybrid_overlay.h | 2 +- src/pair_hybrid_scaled.h | 2 +- src/pair_lj96_cut.h | 2 +- src/pair_lj_cubic.h | 2 +- src/pair_lj_cut.h | 2 +- src/pair_lj_cut_coul_cut.h | 2 +- src/pair_lj_cut_coul_debye.h | 2 +- src/pair_lj_cut_coul_dsf.h | 2 +- src/pair_lj_cut_coul_wolf.h | 2 +- src/pair_lj_expand.h | 2 +- src/pair_lj_gromacs.h | 2 +- src/pair_lj_gromacs_coul_gromacs.h | 2 +- src/pair_lj_relres.h | 2 +- src/pair_lj_smooth.h | 2 +- src/pair_lj_smooth_linear.h | 4 ++-- src/pair_mie_cut.h | 2 +- src/pair_morse.h | 2 +- src/pair_soft.h | 2 +- src/pair_table.h | 2 +- src/pair_ufm.h | 2 +- src/pair_yukawa.h | 2 +- src/pair_zbl.h | 2 +- src/pair_zero.h | 2 +- src/read_data.h | 2 +- src/read_dump.cpp | 11 ++++++----- src/read_dump.h | 2 +- src/read_restart.h | 2 +- src/reader_native.h | 2 +- src/reader_xyz.h | 2 +- src/region_block.h | 2 +- src/region_cone.h | 2 +- src/region_cylinder.h | 2 +- src/region_deprecated.h | 2 +- src/region_intersect.h | 2 +- src/region_plane.h | 2 +- src/region_prism.h | 2 +- src/region_sphere.h | 2 +- src/region_union.h | 2 +- src/replicate.h | 2 +- src/rerun.h | 2 +- src/reset_atom_ids.h | 2 +- src/reset_mol_ids.h | 2 +- src/respa.h | 2 +- src/run.h | 2 +- src/set.h | 2 +- src/velocity.h | 2 +- src/verlet.h | 2 +- src/write_coeff.h | 2 +- src/write_data.h | 2 +- src/write_dump.cpp | 8 +++++--- src/write_dump.h | 2 +- src/write_restart.h | 2 +- 1259 files changed, 1486 insertions(+), 1481 deletions(-) diff --git a/src/ASPHERE/compute_erotate_asphere.h b/src/ASPHERE/compute_erotate_asphere.h index 016b11b1cb..998c1d43c7 100644 --- a/src/ASPHERE/compute_erotate_asphere.h +++ b/src/ASPHERE/compute_erotate_asphere.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(erotate/asphere,ComputeERotateAsphere) +ComputeStyle(erotate/asphere,ComputeERotateAsphere); // clang-format on #else diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h index f2277483d7..3365cf9562 100644 --- a/src/ASPHERE/compute_temp_asphere.h +++ b/src/ASPHERE/compute_temp_asphere.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/asphere,ComputeTempAsphere) +ComputeStyle(temp/asphere,ComputeTempAsphere); // clang-format on #else diff --git a/src/ASPHERE/fix_nph_asphere.h b/src/ASPHERE/fix_nph_asphere.h index c6796da3a4..5591181cf1 100644 --- a/src/ASPHERE/fix_nph_asphere.h +++ b/src/ASPHERE/fix_nph_asphere.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nph/asphere,FixNPHAsphere) +FixStyle(nph/asphere,FixNPHAsphere); // clang-format on #else diff --git a/src/ASPHERE/fix_npt_asphere.h b/src/ASPHERE/fix_npt_asphere.h index 0d05602c5c..ea1cecd3c5 100644 --- a/src/ASPHERE/fix_npt_asphere.h +++ b/src/ASPHERE/fix_npt_asphere.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/asphere,FixNPTAsphere) +FixStyle(npt/asphere,FixNPTAsphere); // clang-format on #else diff --git a/src/ASPHERE/fix_nve_asphere.h b/src/ASPHERE/fix_nve_asphere.h index 073ad9c154..1b53f61999 100644 --- a/src/ASPHERE/fix_nve_asphere.h +++ b/src/ASPHERE/fix_nve_asphere.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/asphere,FixNVEAsphere) +FixStyle(nve/asphere,FixNVEAsphere); // clang-format on #else diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h index 2183e8701d..3d65740725 100644 --- a/src/ASPHERE/fix_nve_asphere_noforce.h +++ b/src/ASPHERE/fix_nve_asphere_noforce.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/asphere/noforce,FixNVEAsphereNoforce) +FixStyle(nve/asphere/noforce,FixNVEAsphereNoforce); // clang-format on #else diff --git a/src/ASPHERE/fix_nve_line.h b/src/ASPHERE/fix_nve_line.h index 35ab56c350..215d91947b 100644 --- a/src/ASPHERE/fix_nve_line.h +++ b/src/ASPHERE/fix_nve_line.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/line,FixNVELine) +FixStyle(nve/line,FixNVELine); // clang-format on #else diff --git a/src/ASPHERE/fix_nve_tri.h b/src/ASPHERE/fix_nve_tri.h index f62d7cc827..24e7243029 100644 --- a/src/ASPHERE/fix_nve_tri.h +++ b/src/ASPHERE/fix_nve_tri.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/tri,FixNVETri) +FixStyle(nve/tri,FixNVETri); // clang-format on #else diff --git a/src/ASPHERE/fix_nvt_asphere.h b/src/ASPHERE/fix_nvt_asphere.h index d04fea9902..4f315932a2 100644 --- a/src/ASPHERE/fix_nvt_asphere.h +++ b/src/ASPHERE/fix_nvt_asphere.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/asphere,FixNVTAsphere) +FixStyle(nvt/asphere,FixNVTAsphere); // clang-format on #else diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h index c8e68ac8ec..00329d38f1 100644 --- a/src/ASPHERE/pair_gayberne.h +++ b/src/ASPHERE/pair_gayberne.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gayberne,PairGayBerne) +PairStyle(gayberne,PairGayBerne); // clang-format on #else diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h index 4e488fb76f..1e22a95434 100644 --- a/src/ASPHERE/pair_line_lj.h +++ b/src/ASPHERE/pair_line_lj.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(line/lj,PairLineLJ) +PairStyle(line/lj,PairLineLJ); // clang-format on #else diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h index c2fbbec3c9..f0c0319628 100644 --- a/src/ASPHERE/pair_resquared.h +++ b/src/ASPHERE/pair_resquared.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(resquared,PairRESquared) +PairStyle(resquared,PairRESquared); // clang-format on #else diff --git a/src/ASPHERE/pair_tri_lj.h b/src/ASPHERE/pair_tri_lj.h index 0684b86aab..1246ae6b18 100644 --- a/src/ASPHERE/pair_tri_lj.h +++ b/src/ASPHERE/pair_tri_lj.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tri/lj,PairTriLJ) +PairStyle(tri/lj,PairTriLJ); // clang-format on #else diff --git a/src/BODY/body_nparticle.h b/src/BODY/body_nparticle.h index c8cf53c5d2..822b920c74 100644 --- a/src/BODY/body_nparticle.h +++ b/src/BODY/body_nparticle.h @@ -13,7 +13,7 @@ #ifdef BODY_CLASS // clang-format off -BodyStyle(nparticle,BodyNparticle) +BodyStyle(nparticle,BodyNparticle); // clang-format on #else diff --git a/src/BODY/body_rounded_polygon.h b/src/BODY/body_rounded_polygon.h index bb042e3809..d10135f641 100644 --- a/src/BODY/body_rounded_polygon.h +++ b/src/BODY/body_rounded_polygon.h @@ -13,7 +13,7 @@ #ifdef BODY_CLASS // clang-format off -BodyStyle(rounded/polygon,BodyRoundedPolygon) +BodyStyle(rounded/polygon,BodyRoundedPolygon); // clang-format on #else diff --git a/src/BODY/body_rounded_polyhedron.h b/src/BODY/body_rounded_polyhedron.h index 429fe3b6c9..f2c5a770fb 100644 --- a/src/BODY/body_rounded_polyhedron.h +++ b/src/BODY/body_rounded_polyhedron.h @@ -13,7 +13,7 @@ #ifdef BODY_CLASS // clang-format off -BodyStyle(rounded/polyhedron,BodyRoundedPolyhedron) +BodyStyle(rounded/polyhedron,BodyRoundedPolyhedron); // clang-format on #else diff --git a/src/BODY/compute_body_local.h b/src/BODY/compute_body_local.h index 01beea44f1..72dddb4b80 100644 --- a/src/BODY/compute_body_local.h +++ b/src/BODY/compute_body_local.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(body/local,ComputeBodyLocal) +ComputeStyle(body/local,ComputeBodyLocal); // clang-format on #else diff --git a/src/BODY/compute_temp_body.h b/src/BODY/compute_temp_body.h index c7201e1f7b..0847eb33f5 100644 --- a/src/BODY/compute_temp_body.h +++ b/src/BODY/compute_temp_body.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/body,ComputeTempBody) +ComputeStyle(temp/body,ComputeTempBody); // clang-format on #else diff --git a/src/BODY/fix_nph_body.h b/src/BODY/fix_nph_body.h index be3ce8f23d..ead72561e9 100644 --- a/src/BODY/fix_nph_body.h +++ b/src/BODY/fix_nph_body.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nph/body,FixNPHBody) +FixStyle(nph/body,FixNPHBody); // clang-format on #else diff --git a/src/BODY/fix_npt_body.h b/src/BODY/fix_npt_body.h index f0a96a8784..665362b291 100644 --- a/src/BODY/fix_npt_body.h +++ b/src/BODY/fix_npt_body.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/body,FixNPTBody) +FixStyle(npt/body,FixNPTBody); // clang-format on #else diff --git a/src/BODY/fix_nve_body.h b/src/BODY/fix_nve_body.h index 2e0aca2c63..b28f2cd399 100644 --- a/src/BODY/fix_nve_body.h +++ b/src/BODY/fix_nve_body.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/body,FixNVEBody) +FixStyle(nve/body,FixNVEBody); // clang-format on #else diff --git a/src/BODY/fix_nvt_body.h b/src/BODY/fix_nvt_body.h index 7f457ce773..ab45cf8fad 100644 --- a/src/BODY/fix_nvt_body.h +++ b/src/BODY/fix_nvt_body.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/body,FixNVTBody) +FixStyle(nvt/body,FixNVTBody); // clang-format on #else diff --git a/src/BODY/fix_wall_body_polygon.h b/src/BODY/fix_wall_body_polygon.h index dc66065ee6..0cb3e05e21 100644 --- a/src/BODY/fix_wall_body_polygon.h +++ b/src/BODY/fix_wall_body_polygon.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/body/polygon,FixWallBodyPolygon) +FixStyle(wall/body/polygon,FixWallBodyPolygon); // clang-format on #else diff --git a/src/BODY/fix_wall_body_polyhedron.h b/src/BODY/fix_wall_body_polyhedron.h index 5621c639e1..193f333511 100644 --- a/src/BODY/fix_wall_body_polyhedron.h +++ b/src/BODY/fix_wall_body_polyhedron.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/body/polyhedron,FixWallBodyPolyhedron) +FixStyle(wall/body/polyhedron,FixWallBodyPolyhedron); // clang-format on #else diff --git a/src/BODY/pair_body_nparticle.h b/src/BODY/pair_body_nparticle.h index 9040bd6077..b228553ab7 100644 --- a/src/BODY/pair_body_nparticle.h +++ b/src/BODY/pair_body_nparticle.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(body/nparticle,PairBodyNparticle) +PairStyle(body/nparticle,PairBodyNparticle); // clang-format on #else diff --git a/src/BODY/pair_body_rounded_polygon.h b/src/BODY/pair_body_rounded_polygon.h index 9afc8225ab..8bda39982b 100644 --- a/src/BODY/pair_body_rounded_polygon.h +++ b/src/BODY/pair_body_rounded_polygon.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(body/rounded/polygon,PairBodyRoundedPolygon) +PairStyle(body/rounded/polygon,PairBodyRoundedPolygon); // clang-format on #else diff --git a/src/BODY/pair_body_rounded_polyhedron.h b/src/BODY/pair_body_rounded_polyhedron.h index dd0297db43..58a3c5e7f9 100644 --- a/src/BODY/pair_body_rounded_polyhedron.h +++ b/src/BODY/pair_body_rounded_polyhedron.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(body/rounded/polyhedron,PairBodyRoundedPolyhedron) +PairStyle(body/rounded/polyhedron,PairBodyRoundedPolyhedron); // clang-format on #else diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h index b3c3851000..94f997f32d 100644 --- a/src/CLASS2/angle_class2.h +++ b/src/CLASS2/angle_class2.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(class2,AngleClass2) +AngleStyle(class2,AngleClass2); // clang-format on #else diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h index 35ded59f2a..a39d2adcf7 100644 --- a/src/CLASS2/bond_class2.h +++ b/src/CLASS2/bond_class2.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(class2,BondClass2) +BondStyle(class2,BondClass2); // clang-format on #else diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index 58b34a65a3..edfe37b4b9 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(class2,DihedralClass2) +DihedralStyle(class2,DihedralClass2); // clang-format on #else diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index 94dd9f525a..30242e6b16 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(class2,ImproperClass2) +ImproperStyle(class2,ImproperClass2); // clang-format on #else diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h index af224638f0..585a82e17d 100644 --- a/src/CLASS2/pair_lj_class2.h +++ b/src/CLASS2/pair_lj_class2.h @@ -11,7 +11,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2,PairLJClass2) +PairStyle(lj/class2,PairLJClass2); // clang-format on #else diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index 7badf39cd6..06452260f0 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/coul/cut,PairLJClass2CoulCut) +PairStyle(lj/class2/coul/cut,PairLJClass2CoulCut); // clang-format on #else diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index 1f9da21e58..30291ce7a4 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/coul/long,PairLJClass2CoulLong) +PairStyle(lj/class2/coul/long,PairLJClass2CoulLong); // clang-format on #else diff --git a/src/COLLOID/fix_wall_colloid.h b/src/COLLOID/fix_wall_colloid.h index de8362ba0b..b35b96995e 100644 --- a/src/COLLOID/fix_wall_colloid.h +++ b/src/COLLOID/fix_wall_colloid.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/colloid,FixWallColloid) +FixStyle(wall/colloid,FixWallColloid); // clang-format on #else diff --git a/src/COLLOID/pair_brownian.h b/src/COLLOID/pair_brownian.h index 95b2b3a3c8..eb08ce5412 100644 --- a/src/COLLOID/pair_brownian.h +++ b/src/COLLOID/pair_brownian.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(brownian,PairBrownian) +PairStyle(brownian,PairBrownian); // clang-format on #else diff --git a/src/COLLOID/pair_brownian_poly.h b/src/COLLOID/pair_brownian_poly.h index c0f3f724fc..a52d394b55 100644 --- a/src/COLLOID/pair_brownian_poly.h +++ b/src/COLLOID/pair_brownian_poly.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(brownian/poly,PairBrownianPoly) +PairStyle(brownian/poly,PairBrownianPoly); // clang-format on #else diff --git a/src/COLLOID/pair_colloid.h b/src/COLLOID/pair_colloid.h index 8a955cc953..75ac2c4165 100644 --- a/src/COLLOID/pair_colloid.h +++ b/src/COLLOID/pair_colloid.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(colloid,PairColloid) +PairStyle(colloid,PairColloid); // clang-format on #else diff --git a/src/COLLOID/pair_lubricate.h b/src/COLLOID/pair_lubricate.h index f6cadbe4c8..5e83808889 100644 --- a/src/COLLOID/pair_lubricate.h +++ b/src/COLLOID/pair_lubricate.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lubricate,PairLubricate) +PairStyle(lubricate,PairLubricate); // clang-format on #else diff --git a/src/COLLOID/pair_lubricateU.h b/src/COLLOID/pair_lubricateU.h index 7f393ab258..ee9e9465b8 100644 --- a/src/COLLOID/pair_lubricateU.h +++ b/src/COLLOID/pair_lubricateU.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lubricateU,PairLubricateU) +PairStyle(lubricateU,PairLubricateU); // clang-format on #else diff --git a/src/COLLOID/pair_lubricateU_poly.h b/src/COLLOID/pair_lubricateU_poly.h index 505c063879..9f18708c9b 100644 --- a/src/COLLOID/pair_lubricateU_poly.h +++ b/src/COLLOID/pair_lubricateU_poly.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lubricateU/poly,PairLubricateUPoly) +PairStyle(lubricateU/poly,PairLubricateUPoly); // clang-format on #else diff --git a/src/COLLOID/pair_lubricate_poly.h b/src/COLLOID/pair_lubricate_poly.h index dc3d03aa2f..b76f28a557 100644 --- a/src/COLLOID/pair_lubricate_poly.h +++ b/src/COLLOID/pair_lubricate_poly.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lubricate/poly,PairLubricatePoly) +PairStyle(lubricate/poly,PairLubricatePoly); // clang-format on #else diff --git a/src/COLLOID/pair_yukawa_colloid.h b/src/COLLOID/pair_yukawa_colloid.h index 0423ad2318..7e379c07d9 100644 --- a/src/COLLOID/pair_yukawa_colloid.h +++ b/src/COLLOID/pair_yukawa_colloid.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(yukawa/colloid,PairYukawaColloid) +PairStyle(yukawa/colloid,PairYukawaColloid); // clang-format on #else diff --git a/src/COMPRESS/dump_atom_gz.h b/src/COMPRESS/dump_atom_gz.h index fcd091118b..4a255dba13 100644 --- a/src/COMPRESS/dump_atom_gz.h +++ b/src/COMPRESS/dump_atom_gz.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(atom/gz,DumpAtomGZ) +DumpStyle(atom/gz,DumpAtomGZ); // clang-format on #else diff --git a/src/COMPRESS/dump_atom_zstd.h b/src/COMPRESS/dump_atom_zstd.h index ab2b4ba7ce..827fefce36 100644 --- a/src/COMPRESS/dump_atom_zstd.h +++ b/src/COMPRESS/dump_atom_zstd.h @@ -19,7 +19,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(atom/zstd,DumpAtomZstd) +DumpStyle(atom/zstd,DumpAtomZstd); // clang-format on #else diff --git a/src/COMPRESS/dump_cfg_gz.h b/src/COMPRESS/dump_cfg_gz.h index 3b3abfe400..2c4ef3bffa 100644 --- a/src/COMPRESS/dump_cfg_gz.h +++ b/src/COMPRESS/dump_cfg_gz.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(cfg/gz,DumpCFGGZ) +DumpStyle(cfg/gz,DumpCFGGZ); // clang-format on #else diff --git a/src/COMPRESS/dump_cfg_zstd.h b/src/COMPRESS/dump_cfg_zstd.h index 93caff2023..3c56c321d2 100644 --- a/src/COMPRESS/dump_cfg_zstd.h +++ b/src/COMPRESS/dump_cfg_zstd.h @@ -18,7 +18,7 @@ #ifdef LAMMPS_ZSTD #ifdef DUMP_CLASS // clang-format off -DumpStyle(cfg/zstd,DumpCFGZstd) +DumpStyle(cfg/zstd,DumpCFGZstd); // clang-format on #else diff --git a/src/COMPRESS/dump_custom_gz.h b/src/COMPRESS/dump_custom_gz.h index e02a5c2be9..9c172df09a 100644 --- a/src/COMPRESS/dump_custom_gz.h +++ b/src/COMPRESS/dump_custom_gz.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(custom/gz,DumpCustomGZ) +DumpStyle(custom/gz,DumpCustomGZ); // clang-format on #else diff --git a/src/COMPRESS/dump_custom_zstd.h b/src/COMPRESS/dump_custom_zstd.h index 7ff21f708b..053bf52935 100644 --- a/src/COMPRESS/dump_custom_zstd.h +++ b/src/COMPRESS/dump_custom_zstd.h @@ -19,7 +19,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(custom/zstd,DumpCustomZstd) +DumpStyle(custom/zstd,DumpCustomZstd); // clang-format on #else diff --git a/src/COMPRESS/dump_local_gz.h b/src/COMPRESS/dump_local_gz.h index 6a28cc6fe0..f5d29f0d3f 100644 --- a/src/COMPRESS/dump_local_gz.h +++ b/src/COMPRESS/dump_local_gz.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(local/gz,DumpLocalGZ) +DumpStyle(local/gz,DumpLocalGZ); // clang-format on #else diff --git a/src/COMPRESS/dump_local_zstd.h b/src/COMPRESS/dump_local_zstd.h index 4cbb4c0275..6aaca15495 100644 --- a/src/COMPRESS/dump_local_zstd.h +++ b/src/COMPRESS/dump_local_zstd.h @@ -19,7 +19,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(local/zstd,DumpLocalZstd) +DumpStyle(local/zstd,DumpLocalZstd); // clang-format on #else diff --git a/src/COMPRESS/dump_xyz_gz.h b/src/COMPRESS/dump_xyz_gz.h index d293b667c4..5588ad3d10 100644 --- a/src/COMPRESS/dump_xyz_gz.h +++ b/src/COMPRESS/dump_xyz_gz.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(xyz/gz,DumpXYZGZ) +DumpStyle(xyz/gz,DumpXYZGZ); // clang-format on #else diff --git a/src/COMPRESS/dump_xyz_zstd.h b/src/COMPRESS/dump_xyz_zstd.h index 898c0b1d32..e5db9e763d 100644 --- a/src/COMPRESS/dump_xyz_zstd.h +++ b/src/COMPRESS/dump_xyz_zstd.h @@ -19,7 +19,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(xyz/zstd,DumpXYZZstd) +DumpStyle(xyz/zstd,DumpXYZZstd); // clang-format on #else diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h index 57b6dfe7fd..47da61a79b 100644 --- a/src/CORESHELL/compute_temp_cs.h +++ b/src/CORESHELL/compute_temp_cs.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/cs,ComputeTempCS) +ComputeStyle(temp/cs,ComputeTempCS); // clang-format on #else diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.h b/src/CORESHELL/pair_born_coul_dsf_cs.h index 8438b1c299..2666445d44 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.h +++ b/src/CORESHELL/pair_born_coul_dsf_cs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/dsf/cs,PairBornCoulDSFCS) +PairStyle(born/coul/dsf/cs,PairBornCoulDSFCS); // clang-format on #else diff --git a/src/CORESHELL/pair_born_coul_long_cs.h b/src/CORESHELL/pair_born_coul_long_cs.h index 8543cbba12..f239c11d15 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.h +++ b/src/CORESHELL/pair_born_coul_long_cs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/long/cs,PairBornCoulLongCS) +PairStyle(born/coul/long/cs,PairBornCoulLongCS); // clang-format on #else diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.h b/src/CORESHELL/pair_born_coul_wolf_cs.h index f09792b39a..72bc3d2037 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.h +++ b/src/CORESHELL/pair_born_coul_wolf_cs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/wolf/cs,PairBornCoulWolfCS) +PairStyle(born/coul/wolf/cs,PairBornCoulWolfCS); // clang-format on #else diff --git a/src/CORESHELL/pair_buck_coul_long_cs.h b/src/CORESHELL/pair_buck_coul_long_cs.h index 6ace9fc654..49a4bbc2f8 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.h +++ b/src/CORESHELL/pair_buck_coul_long_cs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/long/cs,PairBuckCoulLongCS) +PairStyle(buck/coul/long/cs,PairBuckCoulLongCS); // clang-format on #else diff --git a/src/CORESHELL/pair_coul_long_cs.h b/src/CORESHELL/pair_coul_long_cs.h index b67c2d2ee8..8a58936e2b 100644 --- a/src/CORESHELL/pair_coul_long_cs.h +++ b/src/CORESHELL/pair_coul_long_cs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/long/cs,PairCoulLongCS) +PairStyle(coul/long/cs,PairCoulLongCS); // clang-format on #else diff --git a/src/CORESHELL/pair_coul_wolf_cs.h b/src/CORESHELL/pair_coul_wolf_cs.h index d44113ecf6..2049ff4b64 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.h +++ b/src/CORESHELL/pair_coul_wolf_cs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/wolf/cs,PairCoulWolfCS) +PairStyle(coul/wolf/cs,PairCoulWolfCS); // clang-format on #else diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.h b/src/CORESHELL/pair_lj_class2_coul_long_cs.h index 806804b220..0152d8e724 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/coul/long/cs,PairLJClass2CoulLongCS) +PairStyle(lj/class2/coul/long/cs,PairLJClass2CoulLongCS); // clang-format on #else diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.h b/src/CORESHELL/pair_lj_cut_coul_long_cs.h index efbba74105..f0dc27b8a1 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/long/cs,PairLJCutCoulLongCS) +PairStyle(lj/cut/coul/long/cs,PairLJCutCoulLongCS); // clang-format on #else diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index d3a43cc68e..b238343f6d 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(dipole,AtomVecDipole) +AtomStyle(dipole,AtomVecDipole); // clang-format on #else diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.h b/src/DIPOLE/pair_lj_cut_dipole_cut.h index 3c07d173af..b73d36dfc5 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.h +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/dipole/cut,PairLJCutDipoleCut) +PairStyle(lj/cut/dipole/cut,PairLJCutDipoleCut); // clang-format on #else diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.h b/src/DIPOLE/pair_lj_cut_dipole_long.h index 4639748a89..1aa2d9215b 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_long.h +++ b/src/DIPOLE/pair_lj_cut_dipole_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/dipole/long,PairLJCutDipoleLong) +PairStyle(lj/cut/dipole/long,PairLJCutDipoleLong); // clang-format on #else diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h index ccdc081fd9..b39eabdd6c 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.h +++ b/src/DIPOLE/pair_lj_long_dipole_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/long/dipole/long,PairLJLongDipoleLong) +PairStyle(lj/long/dipole/long,PairLJLongDipoleLong); // clang-format on #else diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index d7bfa587d6..804eb3fba7 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(GPU,FixGPU) +FixStyle(GPU,FixGPU); // clang-format on #else diff --git a/src/GPU/fix_npt_gpu.h b/src/GPU/fix_npt_gpu.h index 4c6398d442..0b28b5d14c 100644 --- a/src/GPU/fix_npt_gpu.h +++ b/src/GPU/fix_npt_gpu.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/gpu,FixNPTGPU) +FixStyle(npt/gpu,FixNPTGPU); // clang-format on #else diff --git a/src/GPU/fix_nve_asphere_gpu.h b/src/GPU/fix_nve_asphere_gpu.h index aa9beaf03b..ba37dd7673 100644 --- a/src/GPU/fix_nve_asphere_gpu.h +++ b/src/GPU/fix_nve_asphere_gpu.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/asphere/gpu,FixNVEAsphereGPU) +FixStyle(nve/asphere/gpu,FixNVEAsphereGPU); // clang-format on #else diff --git a/src/GPU/fix_nve_gpu.h b/src/GPU/fix_nve_gpu.h index a5c142bd02..3ed88d87a4 100644 --- a/src/GPU/fix_nve_gpu.h +++ b/src/GPU/fix_nve_gpu.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/gpu,FixNVEGPU) +FixStyle(nve/gpu,FixNVEGPU); // clang-format on #else diff --git a/src/GPU/fix_nvt_gpu.h b/src/GPU/fix_nvt_gpu.h index 598497336f..af1a45e116 100644 --- a/src/GPU/fix_nvt_gpu.h +++ b/src/GPU/fix_nvt_gpu.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/gpu,FixNVTGPU) +FixStyle(nvt/gpu,FixNVTGPU); // clang-format on #else diff --git a/src/GPU/pair_beck_gpu.h b/src/GPU/pair_beck_gpu.h index fa6e81a556..4c4d172387 100644 --- a/src/GPU/pair_beck_gpu.h +++ b/src/GPU/pair_beck_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(beck/gpu,PairBeckGPU) +PairStyle(beck/gpu,PairBeckGPU); // clang-format on #else diff --git a/src/GPU/pair_born_coul_long_cs_gpu.h b/src/GPU/pair_born_coul_long_cs_gpu.h index f403fbe5c4..5c197691db 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.h +++ b/src/GPU/pair_born_coul_long_cs_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/long/cs/gpu,PairBornCoulLongCSGPU) +PairStyle(born/coul/long/cs/gpu,PairBornCoulLongCSGPU); // clang-format on #else diff --git a/src/GPU/pair_born_coul_long_gpu.h b/src/GPU/pair_born_coul_long_gpu.h index 46f100b776..010677011d 100644 --- a/src/GPU/pair_born_coul_long_gpu.h +++ b/src/GPU/pair_born_coul_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/long/gpu,PairBornCoulLongGPU) +PairStyle(born/coul/long/gpu,PairBornCoulLongGPU); // clang-format on #else diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.h b/src/GPU/pair_born_coul_wolf_cs_gpu.h index ab252c82c3..27bc387f99 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.h +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/wolf/cs/gpu,PairBornCoulWolfCSGPU) +PairStyle(born/coul/wolf/cs/gpu,PairBornCoulWolfCSGPU); // clang-format on #else diff --git a/src/GPU/pair_born_coul_wolf_gpu.h b/src/GPU/pair_born_coul_wolf_gpu.h index 0365fb1d44..ab0580e8a3 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.h +++ b/src/GPU/pair_born_coul_wolf_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/wolf/gpu,PairBornCoulWolfGPU) +PairStyle(born/coul/wolf/gpu,PairBornCoulWolfGPU); // clang-format on #else diff --git a/src/GPU/pair_born_gpu.h b/src/GPU/pair_born_gpu.h index 048fe8e1aa..27a21a3159 100644 --- a/src/GPU/pair_born_gpu.h +++ b/src/GPU/pair_born_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/gpu,PairBornGPU) +PairStyle(born/gpu,PairBornGPU); // clang-format on #else diff --git a/src/GPU/pair_buck_coul_cut_gpu.h b/src/GPU/pair_buck_coul_cut_gpu.h index 094835dd6c..2fae4d4e3d 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.h +++ b/src/GPU/pair_buck_coul_cut_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/cut/gpu,PairBuckCoulCutGPU) +PairStyle(buck/coul/cut/gpu,PairBuckCoulCutGPU); // clang-format on #else diff --git a/src/GPU/pair_buck_coul_long_gpu.h b/src/GPU/pair_buck_coul_long_gpu.h index 32bc0f57f8..8809d07497 100644 --- a/src/GPU/pair_buck_coul_long_gpu.h +++ b/src/GPU/pair_buck_coul_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/long/gpu,PairBuckCoulLongGPU) +PairStyle(buck/coul/long/gpu,PairBuckCoulLongGPU); // clang-format on #else diff --git a/src/GPU/pair_buck_gpu.h b/src/GPU/pair_buck_gpu.h index 1718863a3d..79cd545987 100644 --- a/src/GPU/pair_buck_gpu.h +++ b/src/GPU/pair_buck_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/gpu,PairBuckGPU) +PairStyle(buck/gpu,PairBuckGPU); // clang-format on #else diff --git a/src/GPU/pair_colloid_gpu.h b/src/GPU/pair_colloid_gpu.h index c5acfd0bd7..7bcdbaa6b9 100644 --- a/src/GPU/pair_colloid_gpu.h +++ b/src/GPU/pair_colloid_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(colloid/gpu,PairColloidGPU) +PairStyle(colloid/gpu,PairColloidGPU); // clang-format on #else diff --git a/src/GPU/pair_coul_cut_gpu.h b/src/GPU/pair_coul_cut_gpu.h index 20a16d00f2..b50814b897 100644 --- a/src/GPU/pair_coul_cut_gpu.h +++ b/src/GPU/pair_coul_cut_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/cut/gpu,PairCoulCutGPU) +PairStyle(coul/cut/gpu,PairCoulCutGPU); // clang-format on #else diff --git a/src/GPU/pair_coul_debye_gpu.h b/src/GPU/pair_coul_debye_gpu.h index e54bc659b2..70c48a5f62 100644 --- a/src/GPU/pair_coul_debye_gpu.h +++ b/src/GPU/pair_coul_debye_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/debye/gpu,PairCoulDebyeGPU) +PairStyle(coul/debye/gpu,PairCoulDebyeGPU); // clang-format on #else diff --git a/src/GPU/pair_coul_dsf_gpu.h b/src/GPU/pair_coul_dsf_gpu.h index 9de9f0be55..629f9c3c39 100644 --- a/src/GPU/pair_coul_dsf_gpu.h +++ b/src/GPU/pair_coul_dsf_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/dsf/gpu,PairCoulDSFGPU) +PairStyle(coul/dsf/gpu,PairCoulDSFGPU); // clang-format on #else diff --git a/src/GPU/pair_coul_long_cs_gpu.h b/src/GPU/pair_coul_long_cs_gpu.h index e3b261bbd9..500ef5e44b 100644 --- a/src/GPU/pair_coul_long_cs_gpu.h +++ b/src/GPU/pair_coul_long_cs_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/long/cs/gpu,PairCoulLongCSGPU) +PairStyle(coul/long/cs/gpu,PairCoulLongCSGPU); // clang-format on #else diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h index 5da1ed4012..3089d15db6 100644 --- a/src/GPU/pair_coul_long_gpu.h +++ b/src/GPU/pair_coul_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/long/gpu,PairCoulLongGPU) +PairStyle(coul/long/gpu,PairCoulLongGPU); // clang-format on #else diff --git a/src/GPU/pair_dpd_gpu.h b/src/GPU/pair_dpd_gpu.h index 3dea2e5153..be19d5a06d 100644 --- a/src/GPU/pair_dpd_gpu.h +++ b/src/GPU/pair_dpd_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/gpu,PairDPDGPU) +PairStyle(dpd/gpu,PairDPDGPU); // clang-format on #else diff --git a/src/GPU/pair_dpd_tstat_gpu.h b/src/GPU/pair_dpd_tstat_gpu.h index 689087a8d1..cbca8d1828 100644 --- a/src/GPU/pair_dpd_tstat_gpu.h +++ b/src/GPU/pair_dpd_tstat_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/tstat/gpu,PairDPDTstatGPU) +PairStyle(dpd/tstat/gpu,PairDPDTstatGPU); // clang-format on #else diff --git a/src/GPU/pair_eam_alloy_gpu.h b/src/GPU/pair_eam_alloy_gpu.h index 5f02d87c76..1f5c905157 100644 --- a/src/GPU/pair_eam_alloy_gpu.h +++ b/src/GPU/pair_eam_alloy_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/alloy/gpu,PairEAMAlloyGPU) +PairStyle(eam/alloy/gpu,PairEAMAlloyGPU); // clang-format on #else diff --git a/src/GPU/pair_eam_fs_gpu.h b/src/GPU/pair_eam_fs_gpu.h index e4141b793a..eadd283139 100644 --- a/src/GPU/pair_eam_fs_gpu.h +++ b/src/GPU/pair_eam_fs_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/fs/gpu,PairEAMFSGPU) +PairStyle(eam/fs/gpu,PairEAMFSGPU); // clang-format on #else diff --git a/src/GPU/pair_eam_gpu.h b/src/GPU/pair_eam_gpu.h index 8dc5d8b3a9..91476440a2 100644 --- a/src/GPU/pair_eam_gpu.h +++ b/src/GPU/pair_eam_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/gpu,PairEAMGPU) +PairStyle(eam/gpu,PairEAMGPU); // clang-format on #else diff --git a/src/GPU/pair_gauss_gpu.h b/src/GPU/pair_gauss_gpu.h index 56b42dd995..fa4fbb642d 100644 --- a/src/GPU/pair_gauss_gpu.h +++ b/src/GPU/pair_gauss_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gauss/gpu,PairGaussGPU) +PairStyle(gauss/gpu,PairGaussGPU); // clang-format on #else diff --git a/src/GPU/pair_gayberne_gpu.h b/src/GPU/pair_gayberne_gpu.h index 8c90d36964..c8aba590a4 100644 --- a/src/GPU/pair_gayberne_gpu.h +++ b/src/GPU/pair_gayberne_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gayberne/gpu,PairGayBerneGPU) +PairStyle(gayberne/gpu,PairGayBerneGPU); // clang-format on #else diff --git a/src/GPU/pair_lj96_cut_gpu.h b/src/GPU/pair_lj96_cut_gpu.h index 6e1d5b92ec..6acc333e2e 100644 --- a/src/GPU/pair_lj96_cut_gpu.h +++ b/src/GPU/pair_lj96_cut_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj96/cut/gpu,PairLJ96CutGPU) +PairStyle(lj96/cut/gpu,PairLJ96CutGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h index b0115ec746..8746d3e9e6 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/charmm/gpu,PairLJCharmmCoulCharmmGPU) +PairStyle(lj/charmm/coul/charmm/gpu,PairLJCharmmCoulCharmmGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h index 03e92ffd52..7531273553 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/long/gpu,PairLJCharmmCoulLongGPU) +PairStyle(lj/charmm/coul/long/gpu,PairLJCharmmCoulLongGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h index 2a5e9d86e8..ac89c1c431 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.h +++ b/src/GPU/pair_lj_class2_coul_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/coul/long/gpu,PairLJClass2CoulLongGPU) +PairStyle(lj/class2/coul/long/gpu,PairLJClass2CoulLongGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_class2_gpu.h b/src/GPU/pair_lj_class2_gpu.h index 7af392104e..3a73d2916c 100644 --- a/src/GPU/pair_lj_class2_gpu.h +++ b/src/GPU/pair_lj_class2_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/gpu,PairLJClass2GPU) +PairStyle(lj/class2/gpu,PairLJClass2GPU); // clang-format on #else diff --git a/src/GPU/pair_lj_cubic_gpu.h b/src/GPU/pair_lj_cubic_gpu.h index bc308fafc6..4fca08f677 100644 --- a/src/GPU/pair_lj_cubic_gpu.h +++ b/src/GPU/pair_lj_cubic_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cubic/gpu,PairLJCubicGPU) +PairStyle(lj/cubic/gpu,PairLJCubicGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.h b/src/GPU/pair_lj_cut_coul_cut_gpu.h index 3216880518..71fda8a9ed 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.h +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/cut/gpu,PairLJCutCoulCutGPU) +PairStyle(lj/cut/coul/cut/gpu,PairLJCutCoulCutGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.h b/src/GPU/pair_lj_cut_coul_debye_gpu.h index 5daef3aa78..e048cbe16d 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.h +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/debye/gpu,PairLJCutCoulDebyeGPU) +PairStyle(lj/cut/coul/debye/gpu,PairLJCutCoulDebyeGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.h b/src/GPU/pair_lj_cut_coul_dsf_gpu.h index 5cfc98d3a8..49fa37cd46 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.h +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/dsf/gpu,PairLJCutCoulDSFGPU) +PairStyle(lj/cut/coul/dsf/gpu,PairLJCutCoulDSFGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h index f4df9b4759..46ad42967e 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.h +++ b/src/GPU/pair_lj_cut_coul_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/long/gpu,PairLJCutCoulLongGPU) +PairStyle(lj/cut/coul/long/gpu,PairLJCutCoulLongGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.h b/src/GPU/pair_lj_cut_coul_msm_gpu.h index cf26d3502b..0869ab47b5 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.h +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/msm/gpu,PairLJCutCoulMSMGPU) +PairStyle(lj/cut/coul/msm/gpu,PairLJCutCoulMSMGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.h b/src/GPU/pair_lj_cut_dipole_cut_gpu.h index cce1f109ba..ef0f69a4ee 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/dipole/cut/gpu,PairLJCutDipoleCutGPU) +PairStyle(lj/cut/dipole/cut/gpu,PairLJCutDipoleCutGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.h b/src/GPU/pair_lj_cut_dipole_long_gpu.h index aa7bd83ed8..f2b280ab35 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/dipole/long/gpu,PairLJCutDipoleLongGPU) +PairStyle(lj/cut/dipole/long/gpu,PairLJCutDipoleLongGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_cut_gpu.h b/src/GPU/pair_lj_cut_gpu.h index b4cfa07db2..57ac0a3721 100644 --- a/src/GPU/pair_lj_cut_gpu.h +++ b/src/GPU/pair_lj_cut_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/gpu,PairLJCutGPU) +PairStyle(lj/cut/gpu,PairLJCutGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h index 3624dc449a..b7d9ce2bb1 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.h +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/tip4p/long/gpu,PairLJCutTIP4PLongGPU) +PairStyle(lj/cut/tip4p/long/gpu,PairLJCutTIP4PLongGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.h b/src/GPU/pair_lj_expand_coul_long_gpu.h index 29578a2ad6..11d8e5a974 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.h +++ b/src/GPU/pair_lj_expand_coul_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/expand/coul/long/gpu,PairLJExpandCoulLongGPU) +PairStyle(lj/expand/coul/long/gpu,PairLJExpandCoulLongGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_expand_gpu.h b/src/GPU/pair_lj_expand_gpu.h index ea54108b6a..8bfa59cf2b 100644 --- a/src/GPU/pair_lj_expand_gpu.h +++ b/src/GPU/pair_lj_expand_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/expand/gpu,PairLJExpandGPU) +PairStyle(lj/expand/gpu,PairLJExpandGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_gromacs_gpu.h b/src/GPU/pair_lj_gromacs_gpu.h index 9779aae14d..f5a487059c 100644 --- a/src/GPU/pair_lj_gromacs_gpu.h +++ b/src/GPU/pair_lj_gromacs_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/gromacs/gpu,PairLJGromacsGPU) +PairStyle(lj/gromacs/gpu,PairLJGromacsGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.h b/src/GPU/pair_lj_sdk_coul_long_gpu.h index 5d28bbbb3f..7027449535 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.h +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/coul/long/gpu,PairLJSDKCoulLongGPU) +PairStyle(lj/sdk/coul/long/gpu,PairLJSDKCoulLongGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_sdk_gpu.h b/src/GPU/pair_lj_sdk_gpu.h index b26d188abd..c654cb59fa 100644 --- a/src/GPU/pair_lj_sdk_gpu.h +++ b/src/GPU/pair_lj_sdk_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/gpu,PairLJSDKGPU) +PairStyle(lj/sdk/gpu,PairLJSDKGPU); // clang-format on #else diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.h b/src/GPU/pair_lj_sf_dipole_sf_gpu.h index a6fd5f0d69..e710ef8b95 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.h +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sf/dipole/sf/gpu,PairLJSFDipoleSFGPU) +PairStyle(lj/sf/dipole/sf/gpu,PairLJSFDipoleSFGPU); // clang-format on #else diff --git a/src/GPU/pair_mie_cut_gpu.h b/src/GPU/pair_mie_cut_gpu.h index a9ffbc76ef..efe85c3538 100644 --- a/src/GPU/pair_mie_cut_gpu.h +++ b/src/GPU/pair_mie_cut_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(mie/cut/gpu,PairMIECutGPU) +PairStyle(mie/cut/gpu,PairMIECutGPU); // clang-format on #else diff --git a/src/GPU/pair_morse_gpu.h b/src/GPU/pair_morse_gpu.h index 5fc2739b09..ad14ea49bf 100644 --- a/src/GPU/pair_morse_gpu.h +++ b/src/GPU/pair_morse_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(morse/gpu,PairMorseGPU) +PairStyle(morse/gpu,PairMorseGPU); // clang-format on #else diff --git a/src/GPU/pair_resquared_gpu.h b/src/GPU/pair_resquared_gpu.h index c6c634ff22..033432fae5 100644 --- a/src/GPU/pair_resquared_gpu.h +++ b/src/GPU/pair_resquared_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(resquared/gpu,PairRESquaredGPU) +PairStyle(resquared/gpu,PairRESquaredGPU); // clang-format on #else diff --git a/src/GPU/pair_soft_gpu.h b/src/GPU/pair_soft_gpu.h index 7519b8fecc..23d9b8e384 100644 --- a/src/GPU/pair_soft_gpu.h +++ b/src/GPU/pair_soft_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(soft/gpu,PairSoftGPU) +PairStyle(soft/gpu,PairSoftGPU); // clang-format on #else diff --git a/src/GPU/pair_sw_gpu.h b/src/GPU/pair_sw_gpu.h index 02afd6729e..842dfbf690 100644 --- a/src/GPU/pair_sw_gpu.h +++ b/src/GPU/pair_sw_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sw/gpu,PairSWGPU) +PairStyle(sw/gpu,PairSWGPU); // clang-format on #else diff --git a/src/GPU/pair_table_gpu.h b/src/GPU/pair_table_gpu.h index ef13209ba0..dbc033669f 100644 --- a/src/GPU/pair_table_gpu.h +++ b/src/GPU/pair_table_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(table/gpu,PairTableGPU) +PairStyle(table/gpu,PairTableGPU); // clang-format on #else diff --git a/src/GPU/pair_tersoff_gpu.h b/src/GPU/pair_tersoff_gpu.h index 5790b649e4..143d24ad55 100644 --- a/src/GPU/pair_tersoff_gpu.h +++ b/src/GPU/pair_tersoff_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/gpu,PairTersoffGPU) +PairStyle(tersoff/gpu,PairTersoffGPU); // clang-format on #else diff --git a/src/GPU/pair_tersoff_mod_gpu.h b/src/GPU/pair_tersoff_mod_gpu.h index ff10d03876..989e2a1d6f 100644 --- a/src/GPU/pair_tersoff_mod_gpu.h +++ b/src/GPU/pair_tersoff_mod_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/mod/gpu,PairTersoffMODGPU) +PairStyle(tersoff/mod/gpu,PairTersoffMODGPU); // clang-format on #else diff --git a/src/GPU/pair_tersoff_zbl_gpu.h b/src/GPU/pair_tersoff_zbl_gpu.h index 893653c8cb..05a2d5dad4 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.h +++ b/src/GPU/pair_tersoff_zbl_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/zbl/gpu,PairTersoffZBLGPU) +PairStyle(tersoff/zbl/gpu,PairTersoffZBLGPU); // clang-format on #else diff --git a/src/GPU/pair_ufm_gpu.h b/src/GPU/pair_ufm_gpu.h index a0098b5398..77e3aaa576 100644 --- a/src/GPU/pair_ufm_gpu.h +++ b/src/GPU/pair_ufm_gpu.h @@ -19,7 +19,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(ufm/gpu,PairUFMGPU) +PairStyle(ufm/gpu,PairUFMGPU); // clang-format on #else diff --git a/src/GPU/pair_vashishta_gpu.h b/src/GPU/pair_vashishta_gpu.h index e4d8b17581..e26e4211a6 100644 --- a/src/GPU/pair_vashishta_gpu.h +++ b/src/GPU/pair_vashishta_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(vashishta/gpu,PairVashishtaGPU) +PairStyle(vashishta/gpu,PairVashishtaGPU); // clang-format on #else diff --git a/src/GPU/pair_yukawa_colloid_gpu.h b/src/GPU/pair_yukawa_colloid_gpu.h index a2b21377dd..5f9c8b8c53 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.h +++ b/src/GPU/pair_yukawa_colloid_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(yukawa/colloid/gpu,PairYukawaColloidGPU) +PairStyle(yukawa/colloid/gpu,PairYukawaColloidGPU); // clang-format on #else diff --git a/src/GPU/pair_yukawa_gpu.h b/src/GPU/pair_yukawa_gpu.h index ee38b57c33..dfe3822384 100644 --- a/src/GPU/pair_yukawa_gpu.h +++ b/src/GPU/pair_yukawa_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(yukawa/gpu,PairYukawaGPU) +PairStyle(yukawa/gpu,PairYukawaGPU); // clang-format on #else diff --git a/src/GPU/pair_zbl_gpu.h b/src/GPU/pair_zbl_gpu.h index ddecda4625..492abf9d37 100644 --- a/src/GPU/pair_zbl_gpu.h +++ b/src/GPU/pair_zbl_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(zbl/gpu,PairZBLGPU) +PairStyle(zbl/gpu,PairZBLGPU); // clang-format on #else diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h index 690d03a650..1fd4145830 100644 --- a/src/GPU/pppm_gpu.h +++ b/src/GPU/pppm_gpu.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/gpu,PPPMGPU) +KSpaceStyle(pppm/gpu,PPPMGPU); // clang-format on #else diff --git a/src/GRANULAR/fix_freeze.h b/src/GRANULAR/fix_freeze.h index 0ec0a601f5..cf84fc9e62 100644 --- a/src/GRANULAR/fix_freeze.h +++ b/src/GRANULAR/fix_freeze.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(freeze,FixFreeze) +FixStyle(freeze,FixFreeze); // clang-format on #else diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 534e6031ca..e56599a3f6 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(pour,FixPour) +FixStyle(pour,FixPour); // clang-format on #else diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index 29fdbbe7ca..6cc95a72e1 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/gran,FixWallGran) +FixStyle(wall/gran,FixWallGran); // clang-format on #else diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index 012efefee6..55bf6a95ea 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/gran/region,FixWallGranRegion) +FixStyle(wall/gran/region,FixWallGranRegion); // clang-format on #else diff --git a/src/GRANULAR/pair_gran_hertz_history.h b/src/GRANULAR/pair_gran_hertz_history.h index d5ba742aaa..71624ded80 100644 --- a/src/GRANULAR/pair_gran_hertz_history.h +++ b/src/GRANULAR/pair_gran_hertz_history.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gran/hertz/history,PairGranHertzHistory) +PairStyle(gran/hertz/history,PairGranHertzHistory); // clang-format on #else diff --git a/src/GRANULAR/pair_gran_hooke.h b/src/GRANULAR/pair_gran_hooke.h index 64ee046bb6..c418a1ffa5 100644 --- a/src/GRANULAR/pair_gran_hooke.h +++ b/src/GRANULAR/pair_gran_hooke.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gran/hooke,PairGranHooke) +PairStyle(gran/hooke,PairGranHooke); // clang-format on #else diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h index 9eda3bc03e..e2601e4134 100644 --- a/src/GRANULAR/pair_gran_hooke_history.h +++ b/src/GRANULAR/pair_gran_hooke_history.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gran/hooke/history,PairGranHookeHistory) +PairStyle(gran/hooke/history,PairGranHookeHistory); // clang-format on #else diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index e7dd30177e..255e6df2c5 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(granular,PairGranular) +PairStyle(granular,PairGranular); // clang-format on #else diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h index 3e707e4ee1..b35e7f13ad 100644 --- a/src/KIM/fix_store_kim.h +++ b/src/KIM/fix_store_kim.h @@ -57,7 +57,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(STORE/KIM,FixStoreKIM) +FixStyle(STORE/KIM,FixStoreKIM); // clang-format on #else diff --git a/src/KIM/kim_command.h b/src/KIM/kim_command.h index 33cb2d4478..f0e5960dab 100644 --- a/src/KIM/kim_command.h +++ b/src/KIM/kim_command.h @@ -55,7 +55,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(kim,KimCommand) +CommandStyle(kim,KimCommand); // clang-format on #else diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index c6f0e9de19..ae6d0ea3bb 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -55,7 +55,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(kim,PairKIM) +PairStyle(kim,PairKIM); // clang-format on #else diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h index 6157a4001a..1276d69a76 100644 --- a/src/KOKKOS/angle_charmm_kokkos.h +++ b/src/KOKKOS/angle_charmm_kokkos.h @@ -13,9 +13,9 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(charmm/kk,AngleCharmmKokkos) -AngleStyle(charmm/kk/device,AngleCharmmKokkos) -AngleStyle(charmm/kk/host,AngleCharmmKokkos) +AngleStyle(charmm/kk,AngleCharmmKokkos); +AngleStyle(charmm/kk/device,AngleCharmmKokkos); +AngleStyle(charmm/kk/host,AngleCharmmKokkos); // clang-format on #else diff --git a/src/KOKKOS/angle_class2_kokkos.h b/src/KOKKOS/angle_class2_kokkos.h index 9749631b7a..a61af5a428 100644 --- a/src/KOKKOS/angle_class2_kokkos.h +++ b/src/KOKKOS/angle_class2_kokkos.h @@ -13,9 +13,9 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(class2/kk,AngleClass2Kokkos) -AngleStyle(class2/kk/device,AngleClass2Kokkos) -AngleStyle(class2/kk/host,AngleClass2Kokkos) +AngleStyle(class2/kk,AngleClass2Kokkos); +AngleStyle(class2/kk/device,AngleClass2Kokkos); +AngleStyle(class2/kk/host,AngleClass2Kokkos); // clang-format on #else diff --git a/src/KOKKOS/angle_cosine_kokkos.h b/src/KOKKOS/angle_cosine_kokkos.h index 1f6f965c60..e8f6d76dc0 100644 --- a/src/KOKKOS/angle_cosine_kokkos.h +++ b/src/KOKKOS/angle_cosine_kokkos.h @@ -13,9 +13,9 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/kk,AngleCosineKokkos) -AngleStyle(cosine/kk/device,AngleCosineKokkos) -AngleStyle(cosine/kk/host,AngleCosineKokkos) +AngleStyle(cosine/kk,AngleCosineKokkos); +AngleStyle(cosine/kk/device,AngleCosineKokkos); +AngleStyle(cosine/kk/host,AngleCosineKokkos); // clang-format on #else diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h index b8f7f3cc3f..424ebf97ce 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.h +++ b/src/KOKKOS/angle_harmonic_kokkos.h @@ -13,9 +13,9 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(harmonic/kk,AngleHarmonicKokkos) -AngleStyle(harmonic/kk/device,AngleHarmonicKokkos) -AngleStyle(harmonic/kk/host,AngleHarmonicKokkos) +AngleStyle(harmonic/kk,AngleHarmonicKokkos); +AngleStyle(harmonic/kk/device,AngleHarmonicKokkos); +AngleStyle(harmonic/kk/host,AngleHarmonicKokkos); // clang-format on #else diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index 0539ac401b..33d48f1d9a 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -13,9 +13,9 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(angle/kk,AtomVecAngleKokkos) -AtomStyle(angle/kk/device,AtomVecAngleKokkos) -AtomStyle(angle/kk/host,AtomVecAngleKokkos) +AtomStyle(angle/kk,AtomVecAngleKokkos); +AtomStyle(angle/kk/device,AtomVecAngleKokkos); +AtomStyle(angle/kk/host,AtomVecAngleKokkos); // clang-format on #else diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index c3b6981c9b..c46aaac96a 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -13,9 +13,9 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(atomic/kk,AtomVecAtomicKokkos) -AtomStyle(atomic/kk/device,AtomVecAtomicKokkos) -AtomStyle(atomic/kk/host,AtomVecAtomicKokkos) +AtomStyle(atomic/kk,AtomVecAtomicKokkos); +AtomStyle(atomic/kk/device,AtomVecAtomicKokkos); +AtomStyle(atomic/kk/host,AtomVecAtomicKokkos); // clang-format on #else diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index d9bf0b84f7..38fbf95147 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -13,9 +13,9 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(bond/kk,AtomVecBondKokkos) -AtomStyle(bond/kk/device,AtomVecBondKokkos) -AtomStyle(bond/kk/host,AtomVecBondKokkos) +AtomStyle(bond/kk,AtomVecBondKokkos); +AtomStyle(bond/kk/device,AtomVecBondKokkos); +AtomStyle(bond/kk/host,AtomVecBondKokkos); // clang-format on #else diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index cfa3ced57c..be8334d909 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -13,9 +13,9 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(charge/kk,AtomVecChargeKokkos) -AtomStyle(charge/kk/device,AtomVecChargeKokkos) -AtomStyle(charge/kk/host,AtomVecChargeKokkos) +AtomStyle(charge/kk,AtomVecChargeKokkos); +AtomStyle(charge/kk/device,AtomVecChargeKokkos); +AtomStyle(charge/kk/host,AtomVecChargeKokkos); // clang-format on #else diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h index 6643b1e2ec..d0acf8a654 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.h +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -13,9 +13,9 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(dpd/kk,AtomVecDPDKokkos) -AtomStyle(dpd/kk/device,AtomVecDPDKokkos) -AtomStyle(dpd/kk/host,AtomVecDPDKokkos) +AtomStyle(dpd/kk,AtomVecDPDKokkos); +AtomStyle(dpd/kk/device,AtomVecDPDKokkos); +AtomStyle(dpd/kk/host,AtomVecDPDKokkos); // clang-format on #else diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index e2b91d07d1..65a587a894 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -13,9 +13,9 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(full/kk,AtomVecFullKokkos) -AtomStyle(full/kk/device,AtomVecFullKokkos) -AtomStyle(full/kk/host,AtomVecFullKokkos) +AtomStyle(full/kk,AtomVecFullKokkos); +AtomStyle(full/kk/device,AtomVecFullKokkos); +AtomStyle(full/kk/host,AtomVecFullKokkos); // clang-format on #else diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index f44ba22a32..611bc13ee1 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(hybrid/kk,AtomVecHybridKokkos) +AtomStyle(hybrid/kk,AtomVecHybridKokkos); // clang-format on #else diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index f464377b8f..52506f11d5 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -13,9 +13,9 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(molecular/kk,AtomVecMolecularKokkos) -AtomStyle(molecular/kk/device,AtomVecMolecularKokkos) -AtomStyle(molecular/kk/host,AtomVecMolecularKokkos) +AtomStyle(molecular/kk,AtomVecMolecularKokkos); +AtomStyle(molecular/kk/device,AtomVecMolecularKokkos); +AtomStyle(molecular/kk/host,AtomVecMolecularKokkos); // clang-format on #else diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h index 862490c3a6..6716cad63d 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.h +++ b/src/KOKKOS/atom_vec_sphere_kokkos.h @@ -13,9 +13,9 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(sphere/kk,AtomVecSphereKokkos) -AtomStyle(sphere/kk/device,AtomVecSphereKokkos) -AtomStyle(sphere/kk/host,AtomVecSphereKokkos) +AtomStyle(sphere/kk,AtomVecSphereKokkos); +AtomStyle(sphere/kk/device,AtomVecSphereKokkos); +AtomStyle(sphere/kk/host,AtomVecSphereKokkos); // clang-format on #else diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h index 922a34e0ef..755471d1b9 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -13,9 +13,9 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(spin/kk,AtomVecSpinKokkos) -AtomStyle(spin/kk/device,AtomVecSpinKokkos) -AtomStyle(spin/kk/host,AtomVecSpinKokkos) +AtomStyle(spin/kk,AtomVecSpinKokkos); +AtomStyle(spin/kk/device,AtomVecSpinKokkos); +AtomStyle(spin/kk/host,AtomVecSpinKokkos); // clang-format on #else diff --git a/src/KOKKOS/bond_class2_kokkos.h b/src/KOKKOS/bond_class2_kokkos.h index c65d3a4ca7..2374680b42 100644 --- a/src/KOKKOS/bond_class2_kokkos.h +++ b/src/KOKKOS/bond_class2_kokkos.h @@ -13,9 +13,9 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(class2/kk,BondClass2Kokkos) -BondStyle(class2/kk/device,BondClass2Kokkos) -BondStyle(class2/kk/host,BondClass2Kokkos) +BondStyle(class2/kk,BondClass2Kokkos); +BondStyle(class2/kk/device,BondClass2Kokkos); +BondStyle(class2/kk/host,BondClass2Kokkos); // clang-format on #else diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index c828c5da89..2d606474f9 100644 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -13,9 +13,9 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(fene/kk,BondFENEKokkos) -BondStyle(fene/kk/device,BondFENEKokkos) -BondStyle(fene/kk/host,BondFENEKokkos) +BondStyle(fene/kk,BondFENEKokkos); +BondStyle(fene/kk/device,BondFENEKokkos); +BondStyle(fene/kk/host,BondFENEKokkos); // clang-format on #else diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h index 5809e20b37..ce436aaa06 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.h +++ b/src/KOKKOS/bond_harmonic_kokkos.h @@ -13,9 +13,9 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(harmonic/kk,BondHarmonicKokkos) -BondStyle(harmonic/kk/device,BondHarmonicKokkos) -BondStyle(harmonic/kk/host,BondHarmonicKokkos) +BondStyle(harmonic/kk,BondHarmonicKokkos); +BondStyle(harmonic/kk/device,BondHarmonicKokkos); +BondStyle(harmonic/kk/host,BondHarmonicKokkos); // clang-format on #else diff --git a/src/KOKKOS/compute_coord_atom_kokkos.h b/src/KOKKOS/compute_coord_atom_kokkos.h index ba94a88cd0..3fcd5cb1f4 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.h +++ b/src/KOKKOS/compute_coord_atom_kokkos.h @@ -13,9 +13,9 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(coord/atom/kk,ComputeCoordAtomKokkos) -ComputeStyle(coord/atom/kk/device,ComputeCoordAtomKokkos) -ComputeStyle(coord/atom/kk/host,ComputeCoordAtomKokkos) +ComputeStyle(coord/atom/kk,ComputeCoordAtomKokkos); +ComputeStyle(coord/atom/kk/device,ComputeCoordAtomKokkos); +ComputeStyle(coord/atom/kk/host,ComputeCoordAtomKokkos); // clang-format on #else diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index a9c356e24a..d55f7dc264 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -13,9 +13,9 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(orientorder/atom/kk,ComputeOrientOrderAtomKokkos) -ComputeStyle(orientorder/atom/kk/device,ComputeOrientOrderAtomKokkos) -ComputeStyle(orientorder/atom/kk/host,ComputeOrientOrderAtomKokkos) +ComputeStyle(orientorder/atom/kk,ComputeOrientOrderAtomKokkos); +ComputeStyle(orientorder/atom/kk/device,ComputeOrientOrderAtomKokkos); +ComputeStyle(orientorder/atom/kk/host,ComputeOrientOrderAtomKokkos); // clang-format on #else diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h index 63bc259a28..4016bfadfd 100644 --- a/src/KOKKOS/compute_temp_kokkos.h +++ b/src/KOKKOS/compute_temp_kokkos.h @@ -13,9 +13,9 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/kk,ComputeTempKokkos) -ComputeStyle(temp/kk/device,ComputeTempKokkos) -ComputeStyle(temp/kk/host,ComputeTempKokkos) +ComputeStyle(temp/kk,ComputeTempKokkos); +ComputeStyle(temp/kk/device,ComputeTempKokkos); +ComputeStyle(temp/kk/host,ComputeTempKokkos); // clang-format on #else diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h index 0676668a8c..5e26ce08fd 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.h +++ b/src/KOKKOS/dihedral_charmm_kokkos.h @@ -13,9 +13,9 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(charmm/kk,DihedralCharmmKokkos) -DihedralStyle(charmm/kk/device,DihedralCharmmKokkos) -DihedralStyle(charmm/kk/host,DihedralCharmmKokkos) +DihedralStyle(charmm/kk,DihedralCharmmKokkos); +DihedralStyle(charmm/kk/device,DihedralCharmmKokkos); +DihedralStyle(charmm/kk/host,DihedralCharmmKokkos); // clang-format on #else diff --git a/src/KOKKOS/dihedral_class2_kokkos.h b/src/KOKKOS/dihedral_class2_kokkos.h index 1303ca79dd..e6410dbe09 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.h +++ b/src/KOKKOS/dihedral_class2_kokkos.h @@ -13,9 +13,9 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(class2/kk,DihedralClass2Kokkos) -DihedralStyle(class2/kk/device,DihedralClass2Kokkos) -DihedralStyle(class2/kk/host,DihedralClass2Kokkos) +DihedralStyle(class2/kk,DihedralClass2Kokkos); +DihedralStyle(class2/kk/device,DihedralClass2Kokkos); +DihedralStyle(class2/kk/host,DihedralClass2Kokkos); // clang-format on #else diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.h b/src/KOKKOS/dihedral_harmonic_kokkos.h index fadefe02b4..26d5d8f91a 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.h +++ b/src/KOKKOS/dihedral_harmonic_kokkos.h @@ -13,9 +13,9 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(harmonic/kk,DihedralHarmonicKokkos) -DihedralStyle(harmonic/kk/device,DihedralHarmonicKokkos) -DihedralStyle(harmonic/kk/host,DihedralHarmonicKokkos) +DihedralStyle(harmonic/kk,DihedralHarmonicKokkos); +DihedralStyle(harmonic/kk/device,DihedralHarmonicKokkos); +DihedralStyle(harmonic/kk/host,DihedralHarmonicKokkos); // clang-format on #else diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h index a43fb5dcc0..dd5579a678 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.h +++ b/src/KOKKOS/dihedral_opls_kokkos.h @@ -13,9 +13,9 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(opls/kk,DihedralOPLSKokkos) -DihedralStyle(opls/kk/device,DihedralOPLSKokkos) -DihedralStyle(opls/kk/host,DihedralOPLSKokkos) +DihedralStyle(opls/kk,DihedralOPLSKokkos); +DihedralStyle(opls/kk/device,DihedralOPLSKokkos); +DihedralStyle(opls/kk/host,DihedralOPLSKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 3e187953fa..3d30813b76 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(deform/kk,FixDeformKokkos) -FixStyle(deform/kk/device,FixDeformKokkos) -FixStyle(deform/kk/host,FixDeformKokkos) +FixStyle(deform/kk,FixDeformKokkos); +FixStyle(deform/kk/device,FixDeformKokkos); +FixStyle(deform/kk/host,FixDeformKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index 25f2b8d381..d209bf3592 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(dpd/energy/kk,FixDPDenergyKokkos) -FixStyle(dpd/energy/kk/device,FixDPDenergyKokkos) -FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos) +FixStyle(dpd/energy/kk,FixDPDenergyKokkos); +FixStyle(dpd/energy/kk/device,FixDPDenergyKokkos); +FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_enforce2d_kokkos.h b/src/KOKKOS/fix_enforce2d_kokkos.h index 12a8233ee3..a89cc57e84 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.h +++ b/src/KOKKOS/fix_enforce2d_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(enforce2d/kk,FixEnforce2DKokkos) -FixStyle(enforce2d/kk/device,FixEnforce2DKokkos) -FixStyle(enforce2d/kk/host,FixEnforce2DKokkos) +FixStyle(enforce2d/kk,FixEnforce2DKokkos); +FixStyle(enforce2d/kk/device,FixEnforce2DKokkos); +FixStyle(enforce2d/kk/host,FixEnforce2DKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 8269a60451..97c0c4b252 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(eos/table/rx/kk,FixEOStableRXKokkos) -FixStyle(eos/table/rx/kk/device,FixEOStableRXKokkos) -FixStyle(eos/table/rx/kk/host,FixEOStableRXKokkos) +FixStyle(eos/table/rx/kk,FixEOStableRXKokkos); +FixStyle(eos/table/rx/kk/device,FixEOStableRXKokkos); +FixStyle(eos/table/rx/kk/host,FixEOStableRXKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_freeze_kokkos.h b/src/KOKKOS/fix_freeze_kokkos.h index 675477ae1a..03ccbdc634 100644 --- a/src/KOKKOS/fix_freeze_kokkos.h +++ b/src/KOKKOS/fix_freeze_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(freeze/kk,FixFreezeKokkos) -FixStyle(freeze/kk/device,FixFreezeKokkos) -FixStyle(freeze/kk/host,FixFreezeKokkos) +FixStyle(freeze/kk,FixFreezeKokkos); +FixStyle(freeze/kk/device,FixFreezeKokkos); +FixStyle(freeze/kk/host,FixFreezeKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_gravity_kokkos.h b/src/KOKKOS/fix_gravity_kokkos.h index 1a22e84018..b7f9508aa3 100644 --- a/src/KOKKOS/fix_gravity_kokkos.h +++ b/src/KOKKOS/fix_gravity_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(gravity/kk,FixGravityKokkos) -FixStyle(gravity/kk/device,FixGravityKokkos) -FixStyle(gravity/kk/host,FixGravityKokkos) +FixStyle(gravity/kk,FixGravityKokkos); +FixStyle(gravity/kk/device,FixGravityKokkos); +FixStyle(gravity/kk/host,FixGravityKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index b05ecd87da..61ead51b6c 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(langevin/kk,FixLangevinKokkos) -FixStyle(langevin/kk/device,FixLangevinKokkos) -FixStyle(langevin/kk/host,FixLangevinKokkos) +FixStyle(langevin/kk,FixLangevinKokkos); +FixStyle(langevin/kk/device,FixLangevinKokkos); +FixStyle(langevin/kk/host,FixLangevinKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_minimize_kokkos.h b/src/KOKKOS/fix_minimize_kokkos.h index 9b2e6db6ce..b8412d4b0e 100644 --- a/src/KOKKOS/fix_minimize_kokkos.h +++ b/src/KOKKOS/fix_minimize_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(MINIMIZE/kk,FixMinimizeKokkos) -FixStyle(MINIMIZE/kk/device,FixMinimizeKokkos) -FixStyle(MINIMIZE/kk/host,FixMinimizeKokkos) +FixStyle(MINIMIZE/kk,FixMinimizeKokkos); +FixStyle(MINIMIZE/kk/device,FixMinimizeKokkos); +FixStyle(MINIMIZE/kk/host,FixMinimizeKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_momentum_kokkos.h b/src/KOKKOS/fix_momentum_kokkos.h index b97695bdf3..5e96ef7235 100644 --- a/src/KOKKOS/fix_momentum_kokkos.h +++ b/src/KOKKOS/fix_momentum_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(momentum/kk,FixMomentumKokkos) -FixStyle(momentum/kk/device,FixMomentumKokkos) -FixStyle(momentum/kk/host,FixMomentumKokkos) +FixStyle(momentum/kk,FixMomentumKokkos); +FixStyle(momentum/kk/device,FixMomentumKokkos); +FixStyle(momentum/kk/host,FixMomentumKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_neigh_history_kokkos.h b/src/KOKKOS/fix_neigh_history_kokkos.h index 2461a2c353..63ba997aa3 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.h +++ b/src/KOKKOS/fix_neigh_history_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(NEIGH_HISTORY/KK,FixNeighHistoryKokkos) -FixStyle(NEIGH_HISTORY/KK/DEVICE,FixNeighHistoryKokkos) -FixStyle(NEIGH_HISTORY/KK/HOST,FixNeighHistoryKokkos) +FixStyle(NEIGH_HISTORY/KK,FixNeighHistoryKokkos); +FixStyle(NEIGH_HISTORY/KK/DEVICE,FixNeighHistoryKokkos); +FixStyle(NEIGH_HISTORY/KK/HOST,FixNeighHistoryKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_nph_kokkos.h b/src/KOKKOS/fix_nph_kokkos.h index 9b70ee03e4..09e5240472 100644 --- a/src/KOKKOS/fix_nph_kokkos.h +++ b/src/KOKKOS/fix_nph_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nph/kk,FixNPHKokkos) -FixStyle(nph/kk/device,FixNPHKokkos) -FixStyle(nph/kk/host,FixNPHKokkos) +FixStyle(nph/kk,FixNPHKokkos); +FixStyle(nph/kk/device,FixNPHKokkos); +FixStyle(nph/kk/host,FixNPHKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_npt_kokkos.h b/src/KOKKOS/fix_npt_kokkos.h index 79e9b52853..30e0c17e66 100644 --- a/src/KOKKOS/fix_npt_kokkos.h +++ b/src/KOKKOS/fix_npt_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/kk,FixNPTKokkos) -FixStyle(npt/kk/device,FixNPTKokkos) -FixStyle(npt/kk/host,FixNPTKokkos) +FixStyle(npt/kk,FixNPTKokkos); +FixStyle(npt/kk/device,FixNPTKokkos); +FixStyle(npt/kk/host,FixNPTKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_nve_kokkos.h b/src/KOKKOS/fix_nve_kokkos.h index f12979dfbc..ea8c54324b 100644 --- a/src/KOKKOS/fix_nve_kokkos.h +++ b/src/KOKKOS/fix_nve_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/kk,FixNVEKokkos) -FixStyle(nve/kk/device,FixNVEKokkos) -FixStyle(nve/kk/host,FixNVEKokkos) +FixStyle(nve/kk,FixNVEKokkos); +FixStyle(nve/kk/device,FixNVEKokkos); +FixStyle(nve/kk/host,FixNVEKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.h b/src/KOKKOS/fix_nve_sphere_kokkos.h index 4f896e449e..88edc2a586 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.h +++ b/src/KOKKOS/fix_nve_sphere_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/sphere/kk,FixNVESphereKokkos) -FixStyle(nve/sphere/kk/device,FixNVESphereKokkos) -FixStyle(nve/sphere/kk/host,FixNVESphereKokkos) +FixStyle(nve/sphere/kk,FixNVESphereKokkos); +FixStyle(nve/sphere/kk/device,FixNVESphereKokkos); +FixStyle(nve/sphere/kk/host,FixNVESphereKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_nvt_kokkos.h b/src/KOKKOS/fix_nvt_kokkos.h index 85f0a26bc3..0db4f65b46 100644 --- a/src/KOKKOS/fix_nvt_kokkos.h +++ b/src/KOKKOS/fix_nvt_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/kk,FixNVTKokkos) -FixStyle(nvt/kk/device,FixNVTKokkos) -FixStyle(nvt/kk/host,FixNVTKokkos) +FixStyle(nvt/kk,FixNVTKokkos); +FixStyle(nvt/kk/device,FixNVTKokkos); +FixStyle(nvt/kk/host,FixNVTKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_property_atom_kokkos.h b/src/KOKKOS/fix_property_atom_kokkos.h index c8900a8edd..4b10d4b4aa 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.h +++ b/src/KOKKOS/fix_property_atom_kokkos.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(property/atom/kk,FixPropertyAtomKokkos) +FixStyle(property/atom/kk,FixPropertyAtomKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h index 94aa33516b..5fbac65d80 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.h +++ b/src/KOKKOS/fix_qeq_reax_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/reax/kk,FixQEqReaxKokkos) -FixStyle(qeq/reax/kk/device,FixQEqReaxKokkos) -FixStyle(qeq/reax/kk/host,FixQEqReaxKokkos) +FixStyle(qeq/reax/kk,FixQEqReaxKokkos); +FixStyle(qeq/reax/kk/device,FixQEqReaxKokkos); +FixStyle(qeq/reax/kk/host,FixQEqReaxKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.h b/src/KOKKOS/fix_reaxc_bonds_kokkos.h index 9a07cc0eb7..31a7b6e714 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.h +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(reax/c/bonds/kk,FixReaxCBondsKokkos) -FixStyle(reax/c/bonds/kk/device,FixReaxCBondsKokkos) -FixStyle(reax/c/bonds/kk/host,FixReaxCBondsKokkos) +FixStyle(reax/c/bonds/kk,FixReaxCBondsKokkos); +FixStyle(reax/c/bonds/kk/device,FixReaxCBondsKokkos); +FixStyle(reax/c/bonds/kk/host,FixReaxCBondsKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.h b/src/KOKKOS/fix_reaxc_species_kokkos.h index e92d3f6f9c..eb9dd99187 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.h +++ b/src/KOKKOS/fix_reaxc_species_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(reax/c/species/kk,FixReaxCSpeciesKokkos) -FixStyle(reax/c/species/kk/device,FixReaxCSpeciesKokkos) -FixStyle(reax/c/species/kk/host,FixReaxCSpeciesKokkos) +FixStyle(reax/c/species/kk,FixReaxCSpeciesKokkos); +FixStyle(reax/c/species/kk/device,FixReaxCSpeciesKokkos); +FixStyle(reax/c/species/kk/host,FixReaxCSpeciesKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index f6e33f316f..1a4f74eda0 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rx/kk,FixRxKokkos) -FixStyle(rx/kk/device,FixRxKokkos) -FixStyle(rx/kk/host,FixRxKokkos) +FixStyle(rx/kk,FixRxKokkos); +FixStyle(rx/kk/device,FixRxKokkos); +FixStyle(rx/kk/host,FixRxKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h index 1e6fbf5e13..25ccc2bab9 100644 --- a/src/KOKKOS/fix_setforce_kokkos.h +++ b/src/KOKKOS/fix_setforce_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(setforce/kk,FixSetForceKokkos) -FixStyle(setforce/kk/device,FixSetForceKokkos) -FixStyle(setforce/kk/host,FixSetForceKokkos) +FixStyle(setforce/kk,FixSetForceKokkos); +FixStyle(setforce/kk/device,FixSetForceKokkos); +FixStyle(setforce/kk/host,FixSetForceKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h index 30c6e6974b..601e287252 100644 --- a/src/KOKKOS/fix_shake_kokkos.h +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(shake/kk,FixShakeKokkos) -FixStyle(shake/kk/device,FixShakeKokkos) -FixStyle(shake/kk/host,FixShakeKokkos) +FixStyle(shake/kk,FixShakeKokkos); +FixStyle(shake/kk/device,FixShakeKokkos); +FixStyle(shake/kk/host,FixShakeKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index f2d99d1d01..1f55d25b0e 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(shardlow/kk,FixShardlowKokkos) -FixStyle(shardlow/kk/device,FixShardlowKokkos) -FixStyle(shardlow/kk/host,FixShardlowKokkos) +FixStyle(shardlow/kk,FixShardlowKokkos); +FixStyle(shardlow/kk/device,FixShardlowKokkos); +FixStyle(shardlow/kk/host,FixShardlowKokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index ce830ababf..21ce6db6f0 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/lj93/kk,FixWallLJ93Kokkos) -FixStyle(wall/lj93/kk/device,FixWallLJ93Kokkos) -FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos) +FixStyle(wall/lj93/kk,FixWallLJ93Kokkos); +FixStyle(wall/lj93/kk/device,FixWallLJ93Kokkos); +FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos); // clang-format on #else diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.h b/src/KOKKOS/fix_wall_reflect_kokkos.h index d25fcd10d5..0733096047 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.h +++ b/src/KOKKOS/fix_wall_reflect_kokkos.h @@ -13,9 +13,9 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/reflect/kk,FixWallReflectKokkos) -FixStyle(wall/reflect/kk/device,FixWallReflectKokkos) -FixStyle(wall/reflect/kk/host,FixWallReflectKokkos) +FixStyle(wall/reflect/kk,FixWallReflectKokkos); +FixStyle(wall/reflect/kk/device,FixWallReflectKokkos); +FixStyle(wall/reflect/kk/host,FixWallReflectKokkos); // clang-format on #else diff --git a/src/KOKKOS/improper_class2_kokkos.h b/src/KOKKOS/improper_class2_kokkos.h index 4f8686a1a6..3f57a3c5ac 100644 --- a/src/KOKKOS/improper_class2_kokkos.h +++ b/src/KOKKOS/improper_class2_kokkos.h @@ -13,9 +13,9 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(class2/kk,ImproperClass2Kokkos) -ImproperStyle(class2/kk/device,ImproperClass2Kokkos) -ImproperStyle(class2/kk/host,ImproperClass2Kokkos) +ImproperStyle(class2/kk,ImproperClass2Kokkos); +ImproperStyle(class2/kk/device,ImproperClass2Kokkos); +ImproperStyle(class2/kk/host,ImproperClass2Kokkos); // clang-format on #else diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h index c2d037cae1..4f2ff10126 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.h +++ b/src/KOKKOS/improper_harmonic_kokkos.h @@ -13,9 +13,9 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(harmonic/kk,ImproperHarmonicKokkos) -ImproperStyle(harmonic/kk/device,ImproperHarmonicKokkos) -ImproperStyle(harmonic/kk/host,ImproperHarmonicKokkos) +ImproperStyle(harmonic/kk,ImproperHarmonicKokkos); +ImproperStyle(harmonic/kk/device,ImproperHarmonicKokkos); +ImproperStyle(harmonic/kk/host,ImproperHarmonicKokkos); // clang-format on #else diff --git a/src/KOKKOS/min_cg_kokkos.h b/src/KOKKOS/min_cg_kokkos.h index 2b5fa16ee2..62cf16e3af 100644 --- a/src/KOKKOS/min_cg_kokkos.h +++ b/src/KOKKOS/min_cg_kokkos.h @@ -13,9 +13,9 @@ #ifdef MINIMIZE_CLASS // clang-format off -MinimizeStyle(cg/kk,MinCGKokkos) -MinimizeStyle(cg/kk/device,MinCGKokkos) -MinimizeStyle(cg/kk/host,MinCGKokkos) +MinimizeStyle(cg/kk,MinCGKokkos); +MinimizeStyle(cg/kk/device,MinCGKokkos); +MinimizeStyle(cg/kk/host,MinCGKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h index cdfab9ef36..893ad4beda 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/cut/kk,PairBuckCoulCutKokkos) -PairStyle(buck/coul/cut/kk/device,PairBuckCoulCutKokkos) -PairStyle(buck/coul/cut/kk/host,PairBuckCoulCutKokkos) +PairStyle(buck/coul/cut/kk,PairBuckCoulCutKokkos); +PairStyle(buck/coul/cut/kk/device,PairBuckCoulCutKokkos); +PairStyle(buck/coul/cut/kk/host,PairBuckCoulCutKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h index e125b1405f..44d3adf3b4 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/long/kk,PairBuckCoulLongKokkos) -PairStyle(buck/coul/long/kk/device,PairBuckCoulLongKokkos) -PairStyle(buck/coul/long/kk/host,PairBuckCoulLongKokkos) +PairStyle(buck/coul/long/kk,PairBuckCoulLongKokkos); +PairStyle(buck/coul/long/kk/device,PairBuckCoulLongKokkos); +PairStyle(buck/coul/long/kk/host,PairBuckCoulLongKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h index 1697ab4150..65878f9839 100644 --- a/src/KOKKOS/pair_buck_kokkos.h +++ b/src/KOKKOS/pair_buck_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/kk,PairBuckKokkos) -PairStyle(buck/kk/device,PairBuckKokkos) -PairStyle(buck/kk/host,PairBuckKokkos) +PairStyle(buck/kk,PairBuckKokkos); +PairStyle(buck/kk/device,PairBuckKokkos); +PairStyle(buck/kk/host,PairBuckKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h index ea5e57189b..3f268f472e 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_coul_cut_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/cut/kk,PairCoulCutKokkos) -PairStyle(coul/cut/kk/device,PairCoulCutKokkos) -PairStyle(coul/cut/kk/host,PairCoulCutKokkos) +PairStyle(coul/cut/kk,PairCoulCutKokkos); +PairStyle(coul/cut/kk/device,PairCoulCutKokkos); +PairStyle(coul/cut/kk/host,PairCoulCutKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h index b46f9c9bc7..0b91a09578 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_coul_debye_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/debye/kk,PairCoulDebyeKokkos) -PairStyle(coul/debye/kk/device,PairCoulDebyeKokkos) -PairStyle(coul/debye/kk/host,PairCoulDebyeKokkos) +PairStyle(coul/debye/kk,PairCoulDebyeKokkos); +PairStyle(coul/debye/kk/device,PairCoulDebyeKokkos); +PairStyle(coul/debye/kk/host,PairCoulDebyeKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h index 824eb5acbd..976bc8516c 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_coul_dsf_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/dsf/kk,PairCoulDSFKokkos) -PairStyle(coul/dsf/kk/device,PairCoulDSFKokkos) -PairStyle(coul/dsf/kk/host,PairCoulDSFKokkos) +PairStyle(coul/dsf/kk,PairCoulDSFKokkos); +PairStyle(coul/dsf/kk/device,PairCoulDSFKokkos); +PairStyle(coul/dsf/kk/host,PairCoulDSFKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h index 9289639224..4d94885a01 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.h +++ b/src/KOKKOS/pair_coul_long_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/long/kk,PairCoulLongKokkos) -PairStyle(coul/long/kk/device,PairCoulLongKokkos) -PairStyle(coul/long/kk/host,PairCoulLongKokkos) +PairStyle(coul/long/kk,PairCoulLongKokkos); +PairStyle(coul/long/kk/device,PairCoulLongKokkos); +PairStyle(coul/long/kk/host,PairCoulLongKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h index ec1736cda7..480129af02 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.h +++ b/src/KOKKOS/pair_coul_wolf_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/wolf/kk,PairCoulWolfKokkos) -PairStyle(coul/wolf/kk/device,PairCoulWolfKokkos) -PairStyle(coul/wolf/kk/host,PairCoulWolfKokkos) +PairStyle(coul/wolf/kk,PairCoulWolfKokkos); +PairStyle(coul/wolf/kk/device,PairCoulWolfKokkos); +PairStyle(coul/wolf/kk/host,PairCoulWolfKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index b84ef0ce85..a494322963 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/fdt/energy/kk,PairDPDfdtEnergyKokkos) -PairStyle(dpd/fdt/energy/kk/device,PairDPDfdtEnergyKokkos) -PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) +PairStyle(dpd/fdt/energy/kk,PairDPDfdtEnergyKokkos); +PairStyle(dpd/fdt/energy/kk/device,PairDPDfdtEnergyKokkos); +PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index 6debac1a62..48b33501e2 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -14,9 +14,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/alloy/kk,PairEAMAlloyKokkos) -PairStyle(eam/alloy/kk/device,PairEAMAlloyKokkos) -PairStyle(eam/alloy/kk/host,PairEAMAlloyKokkos) +PairStyle(eam/alloy/kk,PairEAMAlloyKokkos); +PairStyle(eam/alloy/kk/device,PairEAMAlloyKokkos); +PairStyle(eam/alloy/kk/host,PairEAMAlloyKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index 055499266f..6fc69a5c26 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -14,9 +14,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/fs/kk,PairEAMFSKokkos) -PairStyle(eam/fs/kk/device,PairEAMFSKokkos) -PairStyle(eam/fs/kk/host,PairEAMFSKokkos) +PairStyle(eam/fs/kk,PairEAMFSKokkos); +PairStyle(eam/fs/kk/device,PairEAMFSKokkos); +PairStyle(eam/fs/kk/host,PairEAMFSKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index 381dcba194..8a1abd8755 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -14,9 +14,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/kk,PairEAMKokkos) -PairStyle(eam/kk/device,PairEAMKokkos) -PairStyle(eam/kk/host,PairEAMKokkos) +PairStyle(eam/kk,PairEAMKokkos); +PairStyle(eam/kk/device,PairEAMKokkos); +PairStyle(eam/kk/host,PairEAMKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index c6b602afe3..920caef4ca 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(exp6/rx/kk,PairExp6rxKokkos) -PairStyle(exp6/rx/kk/device,PairExp6rxKokkos) -PairStyle(exp6/rx/kk/host,PairExp6rxKokkos) +PairStyle(exp6/rx/kk,PairExp6rxKokkos); +PairStyle(exp6/rx/kk/device,PairExp6rxKokkos); +PairStyle(exp6/rx/kk/host,PairExp6rxKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h index a889c05f20..351913d2ef 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gran/hooke/history/kk,PairGranHookeHistoryKokkos) -PairStyle(gran/hooke/history/kk/device,PairGranHookeHistoryKokkos) -PairStyle(gran/hooke/history/kk/host,PairGranHookeHistoryKokkos) +PairStyle(gran/hooke/history/kk,PairGranHookeHistoryKokkos); +PairStyle(gran/hooke/history/kk/device,PairGranHookeHistoryKokkos); +PairStyle(gran/hooke/history/kk/host,PairGranHookeHistoryKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h index 9cc1245787..baf141d4ca 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.h +++ b/src/KOKKOS/pair_hybrid_kokkos.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(hybrid/kk,PairHybridKokkos) +PairStyle(hybrid/kk,PairHybridKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h index 3f6fa135fc..423bd48ea1 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(hybrid/overlay/kk,PairHybridOverlayKokkos) +PairStyle(hybrid/overlay/kk,PairHybridOverlayKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h index 81d2792770..7122584b29 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/charmm/implicit/kk,PairLJCharmmCoulCharmmImplicitKokkos) -PairStyle(lj/charmm/coul/charmm/implicit/kk/device,PairLJCharmmCoulCharmmImplicitKokkos) -PairStyle(lj/charmm/coul/charmm/implicit/kk/host,PairLJCharmmCoulCharmmImplicitKokkos) +PairStyle(lj/charmm/coul/charmm/implicit/kk,PairLJCharmmCoulCharmmImplicitKokkos); +PairStyle(lj/charmm/coul/charmm/implicit/kk/device,PairLJCharmmCoulCharmmImplicitKokkos); +PairStyle(lj/charmm/coul/charmm/implicit/kk/host,PairLJCharmmCoulCharmmImplicitKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h index 46813f6a76..f13a641b1b 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/charmm/kk,PairLJCharmmCoulCharmmKokkos) -PairStyle(lj/charmm/coul/charmm/kk/device,PairLJCharmmCoulCharmmKokkos) -PairStyle(lj/charmm/coul/charmm/kk/host,PairLJCharmmCoulCharmmKokkos) +PairStyle(lj/charmm/coul/charmm/kk,PairLJCharmmCoulCharmmKokkos); +PairStyle(lj/charmm/coul/charmm/kk/device,PairLJCharmmCoulCharmmKokkos); +PairStyle(lj/charmm/coul/charmm/kk/host,PairLJCharmmCoulCharmmKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h index 1e8f05addc..089fcb9ebb 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/long/kk,PairLJCharmmCoulLongKokkos) -PairStyle(lj/charmm/coul/long/kk/device,PairLJCharmmCoulLongKokkos) -PairStyle(lj/charmm/coul/long/kk/host,PairLJCharmmCoulLongKokkos) +PairStyle(lj/charmm/coul/long/kk,PairLJCharmmCoulLongKokkos); +PairStyle(lj/charmm/coul/long/kk/device,PairLJCharmmCoulLongKokkos); +PairStyle(lj/charmm/coul/long/kk/host,PairLJCharmmCoulLongKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h index f78c373b70..756fb5d896 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/coul/cut/kk,PairLJClass2CoulCutKokkos) -PairStyle(lj/class2/coul/cut/kk/device,PairLJClass2CoulCutKokkos) -PairStyle(lj/class2/coul/cut/kk/host,PairLJClass2CoulCutKokkos) +PairStyle(lj/class2/coul/cut/kk,PairLJClass2CoulCutKokkos); +PairStyle(lj/class2/coul/cut/kk/device,PairLJClass2CoulCutKokkos); +PairStyle(lj/class2/coul/cut/kk/host,PairLJClass2CoulCutKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h index dec556fbe0..3a7b9f6066 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/coul/long/kk,PairLJClass2CoulLongKokkos) -PairStyle(lj/class2/coul/long/kk/device,PairLJClass2CoulLongKokkos) -PairStyle(lj/class2/coul/long/kk/host,PairLJClass2CoulLongKokkos) +PairStyle(lj/class2/coul/long/kk,PairLJClass2CoulLongKokkos); +PairStyle(lj/class2/coul/long/kk/device,PairLJClass2CoulLongKokkos); +PairStyle(lj/class2/coul/long/kk/host,PairLJClass2CoulLongKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h index 980a70a37a..cc7304a8ee 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/kk,PairLJClass2Kokkos) -PairStyle(lj/class2/kk/device,PairLJClass2Kokkos) -PairStyle(lj/class2/kk/host,PairLJClass2Kokkos) +PairStyle(lj/class2/kk,PairLJClass2Kokkos); +PairStyle(lj/class2/kk/device,PairLJClass2Kokkos); +PairStyle(lj/class2/kk/host,PairLJClass2Kokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h index 14b2b289c3..b6e16bb1a8 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/cut/kk,PairLJCutCoulCutKokkos) -PairStyle(lj/cut/coul/cut/kk/device,PairLJCutCoulCutKokkos) -PairStyle(lj/cut/coul/cut/kk/host,PairLJCutCoulCutKokkos) +PairStyle(lj/cut/coul/cut/kk,PairLJCutCoulCutKokkos); +PairStyle(lj/cut/coul/cut/kk/device,PairLJCutCoulCutKokkos); +PairStyle(lj/cut/coul/cut/kk/host,PairLJCutCoulCutKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h index f7536b1fec..0f903d0474 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/debye/kk,PairLJCutCoulDebyeKokkos) -PairStyle(lj/cut/coul/debye/kk/device,PairLJCutCoulDebyeKokkos) -PairStyle(lj/cut/coul/debye/kk/host,PairLJCutCoulDebyeKokkos) +PairStyle(lj/cut/coul/debye/kk,PairLJCutCoulDebyeKokkos); +PairStyle(lj/cut/coul/debye/kk/device,PairLJCutCoulDebyeKokkos); +PairStyle(lj/cut/coul/debye/kk/host,PairLJCutCoulDebyeKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h index c5051ae6de..71e8ed60df 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/dsf/kk,PairLJCutCoulDSFKokkos) -PairStyle(lj/cut/coul/dsf/kk/device,PairLJCutCoulDSFKokkos) -PairStyle(lj/cut/coul/dsf/kk/host,PairLJCutCoulDSFKokkos) +PairStyle(lj/cut/coul/dsf/kk,PairLJCutCoulDSFKokkos); +PairStyle(lj/cut/coul/dsf/kk/device,PairLJCutCoulDSFKokkos); +PairStyle(lj/cut/coul/dsf/kk/host,PairLJCutCoulDSFKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h index 399365e867..1cd6904770 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/long/kk,PairLJCutCoulLongKokkos) -PairStyle(lj/cut/coul/long/kk/device,PairLJCutCoulLongKokkos) -PairStyle(lj/cut/coul/long/kk/host,PairLJCutCoulLongKokkos) +PairStyle(lj/cut/coul/long/kk,PairLJCutCoulLongKokkos); +PairStyle(lj/cut/coul/long/kk/device,PairLJCutCoulLongKokkos); +PairStyle(lj/cut/coul/long/kk/host,PairLJCutCoulLongKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h index f27aeaf052..2ddeb48289 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/kk,PairLJCutKokkos) -PairStyle(lj/cut/kk/device,PairLJCutKokkos) -PairStyle(lj/cut/kk/host,PairLJCutKokkos) +PairStyle(lj/cut/kk,PairLJCutKokkos); +PairStyle(lj/cut/kk/device,PairLJCutKokkos); +PairStyle(lj/cut/kk/host,PairLJCutKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h index bcc8c07230..fa3ec3908b 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.h +++ b/src/KOKKOS/pair_lj_expand_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/expand/kk,PairLJExpandKokkos) -PairStyle(lj/expand/kk/device,PairLJExpandKokkos) -PairStyle(lj/expand/kk/host,PairLJExpandKokkos) +PairStyle(lj/expand/kk,PairLJExpandKokkos); +PairStyle(lj/expand/kk/device,PairLJExpandKokkos); +PairStyle(lj/expand/kk/host,PairLJExpandKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h index cb3ae498dd..0c3cd86acf 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/gromacs/coul/gromacs/kk,PairLJGromacsCoulGromacsKokkos) -PairStyle(lj/gromacs/coul/gromacs/kk/device,PairLJGromacsCoulGromacsKokkos) -PairStyle(lj/gromacs/coul/gromacs/kk/host,PairLJGromacsCoulGromacsKokkos) +PairStyle(lj/gromacs/coul/gromacs/kk,PairLJGromacsCoulGromacsKokkos); +PairStyle(lj/gromacs/coul/gromacs/kk/device,PairLJGromacsCoulGromacsKokkos); +PairStyle(lj/gromacs/coul/gromacs/kk/host,PairLJGromacsCoulGromacsKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h index 40acb9b80b..a89362533f 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/gromacs/kk,PairLJGromacsKokkos) -PairStyle(lj/gromacs/kk/device,PairLJGromacsKokkos) -PairStyle(lj/gromacs/kk/host,PairLJGromacsKokkos) +PairStyle(lj/gromacs/kk,PairLJGromacsKokkos); +PairStyle(lj/gromacs/kk/device,PairLJGromacsKokkos); +PairStyle(lj/gromacs/kk/host,PairLJGromacsKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_sdk_kokkos.h index 42ac26c163..51c60cb796 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.h +++ b/src/KOKKOS/pair_lj_sdk_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/kk,PairLJSDKKokkos) -PairStyle(lj/sdk/kk/device,PairLJSDKKokkos) -PairStyle(lj/sdk/kk/host,PairLJSDKKokkos) +PairStyle(lj/sdk/kk,PairLJSDKKokkos); +PairStyle(lj/sdk/kk/device,PairLJSDKKokkos); +PairStyle(lj/sdk/kk/host,PairLJSDKKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_morse_kokkos.h b/src/KOKKOS/pair_morse_kokkos.h index abeb5aabae..b4e2a8d7a7 100644 --- a/src/KOKKOS/pair_morse_kokkos.h +++ b/src/KOKKOS/pair_morse_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(morse/kk,PairMorseKokkos) -PairStyle(morse/kk/device,PairMorseKokkos) -PairStyle(morse/kk/host,PairMorseKokkos) +PairStyle(morse/kk,PairMorseKokkos); +PairStyle(morse/kk/device,PairMorseKokkos); +PairStyle(morse/kk/host,PairMorseKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index 389e260667..1db4d61c52 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(multi/lucy/rx/kk,PairMultiLucyRXKokkos) -PairStyle(multi/lucy/rx/kk/device,PairMultiLucyRXKokkos) -PairStyle(multi/lucy/rx/kk/host,PairMultiLucyRXKokkos) +PairStyle(multi/lucy/rx/kk,PairMultiLucyRXKokkos); +PairStyle(multi/lucy/rx/kk/device,PairMultiLucyRXKokkos); +PairStyle(multi/lucy/rx/kk/host,PairMultiLucyRXKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h index 802ffcd0fa..b7e99d914b 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxc_kokkos.h @@ -14,9 +14,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(reax/c/kk,PairReaxCKokkos) -PairStyle(reax/c/kk/device,PairReaxCKokkos) -PairStyle(reax/c/kk/host,PairReaxCKokkos) +PairStyle(reax/c/kk,PairReaxCKokkos); +PairStyle(reax/c/kk/device,PairReaxCKokkos); +PairStyle(reax/c/kk/host,PairReaxCKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 58429963a6..000b9fb38b 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -13,12 +13,12 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(snap/kk,PairSNAPKokkosDevice) -PairStyle(snap/kk/device,PairSNAPKokkosDevice) +PairStyle(snap/kk,PairSNAPKokkosDevice); +PairStyle(snap/kk/device,PairSNAPKokkosDevice); #ifdef LMP_KOKKOS_GPU -PairStyle(snap/kk/host,PairSNAPKokkosHost) +PairStyle(snap/kk/host,PairSNAPKokkosHost); #else -PairStyle(snap/kk/host,PairSNAPKokkosDevice) +PairStyle(snap/kk/host,PairSNAPKokkosDevice); #endif // clang-format on #else diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h index ebe90e3276..fbe676a35a 100644 --- a/src/KOKKOS/pair_sw_kokkos.h +++ b/src/KOKKOS/pair_sw_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sw/kk,PairSWKokkos) -PairStyle(sw/kk/device,PairSWKokkos) -PairStyle(sw/kk/host,PairSWKokkos) +PairStyle(sw/kk,PairSWKokkos); +PairStyle(sw/kk/device,PairSWKokkos); +PairStyle(sw/kk/host,PairSWKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index f84bbd3a13..d1cc7705b9 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(table/kk,PairTableKokkos) -PairStyle(table/kk/device,PairTableKokkos) -PairStyle(table/kk/host,PairTableKokkos) +PairStyle(table/kk,PairTableKokkos); +PairStyle(table/kk/device,PairTableKokkos); +PairStyle(table/kk/host,PairTableKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 8cc6ee4bdd..c1d79ab96a 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(table/rx/kk,PairTableRXKokkos) -PairStyle(table/rx/kk/device,PairTableRXKokkos) -PairStyle(table/rx/kk/host,PairTableRXKokkos) +PairStyle(table/rx/kk,PairTableRXKokkos); +PairStyle(table/rx/kk/device,PairTableRXKokkos); +PairStyle(table/rx/kk/host,PairTableRXKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h index e13acf289e..88cf8fcd04 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.h +++ b/src/KOKKOS/pair_tersoff_kokkos.h @@ -14,9 +14,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/kk,PairTersoffKokkos) -PairStyle(tersoff/kk/device,PairTersoffKokkos) -PairStyle(tersoff/kk/host,PairTersoffKokkos) +PairStyle(tersoff/kk,PairTersoffKokkos); +PairStyle(tersoff/kk/device,PairTersoffKokkos); +PairStyle(tersoff/kk/host,PairTersoffKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h index dd6fc1ca41..f3a8d1c655 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.h +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h @@ -14,9 +14,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/mod/kk,PairTersoffMODKokkos) -PairStyle(tersoff/mod/kk/device,PairTersoffMODKokkos) -PairStyle(tersoff/mod/kk/host,PairTersoffMODKokkos) +PairStyle(tersoff/mod/kk,PairTersoffMODKokkos); +PairStyle(tersoff/mod/kk/device,PairTersoffMODKokkos); +PairStyle(tersoff/mod/kk/host,PairTersoffMODKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h index a9c97a088b..5b19e5f325 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h @@ -14,9 +14,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/zbl/kk,PairTersoffZBLKokkos) -PairStyle(tersoff/zbl/kk/device,PairTersoffZBLKokkos) -PairStyle(tersoff/zbl/kk/host,PairTersoffZBLKokkos) +PairStyle(tersoff/zbl/kk,PairTersoffZBLKokkos); +PairStyle(tersoff/zbl/kk/device,PairTersoffZBLKokkos); +PairStyle(tersoff/zbl/kk/host,PairTersoffZBLKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h index 7dfc709759..79ec7e5454 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.h +++ b/src/KOKKOS/pair_vashishta_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(vashishta/kk,PairVashishtaKokkos) -PairStyle(vashishta/kk/device,PairVashishtaKokkos) -PairStyle(vashishta/kk/host,PairVashishtaKokkos) +PairStyle(vashishta/kk,PairVashishtaKokkos); +PairStyle(vashishta/kk/device,PairVashishtaKokkos); +PairStyle(vashishta/kk/host,PairVashishtaKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h index 7d6239a06a..52de7fa1d8 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.h +++ b/src/KOKKOS/pair_yukawa_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(yukawa/kk,PairYukawaKokkos) -PairStyle(yukawa/kk/device,PairYukawaKokkos) -PairStyle(yukawa/kk/host,PairYukawaKokkos) +PairStyle(yukawa/kk,PairYukawaKokkos); +PairStyle(yukawa/kk/device,PairYukawaKokkos); +PairStyle(yukawa/kk/host,PairYukawaKokkos); // clang-format on #else diff --git a/src/KOKKOS/pair_zbl_kokkos.h b/src/KOKKOS/pair_zbl_kokkos.h index c900824c48..fa33e7db2a 100644 --- a/src/KOKKOS/pair_zbl_kokkos.h +++ b/src/KOKKOS/pair_zbl_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(zbl/kk,PairZBLKokkos) -PairStyle(zbl/kk/device,PairZBLKokkos) -PairStyle(zbl/kk/host,PairZBLKokkos) +PairStyle(zbl/kk,PairZBLKokkos); +PairStyle(zbl/kk/device,PairZBLKokkos); +PairStyle(zbl/kk/host,PairZBLKokkos); // clang-format on #else diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h index de079bb0e9..aa4f46235a 100644 --- a/src/KOKKOS/pppm_kokkos.h +++ b/src/KOKKOS/pppm_kokkos.h @@ -13,9 +13,9 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/kk,PPPMKokkos) -KSpaceStyle(pppm/kk/device,PPPMKokkos) -KSpaceStyle(pppm/kk/host,PPPMKokkos) +KSpaceStyle(pppm/kk,PPPMKokkos); +KSpaceStyle(pppm/kk/device,PPPMKokkos); +KSpaceStyle(pppm/kk/host,PPPMKokkos); // clang-format on #else diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h index 24570b479d..1e5f6d063c 100644 --- a/src/KOKKOS/region_block_kokkos.h +++ b/src/KOKKOS/region_block_kokkos.h @@ -13,9 +13,9 @@ #ifdef REGION_CLASS // clang-format off -RegionStyle(block/kk,RegBlockKokkos) -RegionStyle(block/kk/device,RegBlockKokkos) -RegionStyle(block/kk/host,RegBlockKokkos) +RegionStyle(block/kk,RegBlockKokkos); +RegionStyle(block/kk/device,RegBlockKokkos); +RegionStyle(block/kk/host,RegBlockKokkos); // clang-format on #else diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index fe382ea594..e10d65f7d2 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -13,9 +13,9 @@ #ifdef INTEGRATE_CLASS // clang-format off -IntegrateStyle(verlet/kk,VerletKokkos) -IntegrateStyle(verlet/kk/device,VerletKokkos) -IntegrateStyle(verlet/kk/host,VerletKokkos) +IntegrateStyle(verlet/kk,VerletKokkos); +IntegrateStyle(verlet/kk/device,VerletKokkos); +IntegrateStyle(verlet/kk/host,VerletKokkos); // clang-format on #else diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index ec7c5fe474..86212eb084 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(ewald,Ewald) +KSpaceStyle(ewald,Ewald); // clang-format on #else diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h index abca5418f8..14b9870de1 100644 --- a/src/KSPACE/ewald_dipole.h +++ b/src/KSPACE/ewald_dipole.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(ewald/dipole,EwaldDipole) +KSpaceStyle(ewald/dipole,EwaldDipole); // clang-format on #else diff --git a/src/KSPACE/ewald_dipole_spin.h b/src/KSPACE/ewald_dipole_spin.h index 064b5f0153..34e673f11e 100644 --- a/src/KSPACE/ewald_dipole_spin.h +++ b/src/KSPACE/ewald_dipole_spin.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(ewald/dipole/spin,EwaldDipoleSpin) +KSpaceStyle(ewald/dipole/spin,EwaldDipoleSpin); // clang-format on #else diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index 355f8ccfc5..f932a98af1 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(ewald/disp,EwaldDisp) +KSpaceStyle(ewald/disp,EwaldDisp); // clang-format on #else diff --git a/src/KSPACE/fix_tune_kspace.h b/src/KSPACE/fix_tune_kspace.h index d3beac6d94..b5e8fe8237 100644 --- a/src/KSPACE/fix_tune_kspace.h +++ b/src/KSPACE/fix_tune_kspace.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(tune/kspace,FixTuneKspace) +FixStyle(tune/kspace,FixTuneKspace); // clang-format on #else diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h index c87db4819d..7ef5171dea 100644 --- a/src/KSPACE/msm.h +++ b/src/KSPACE/msm.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(msm,MSM) +KSpaceStyle(msm,MSM); // clang-format on #else diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h index 235535f0bb..5fbba79244 100644 --- a/src/KSPACE/msm_cg.h +++ b/src/KSPACE/msm_cg.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(msm/cg,MSMCG) +KSpaceStyle(msm/cg,MSMCG); // clang-format on #else diff --git a/src/KSPACE/pair_born_coul_long.h b/src/KSPACE/pair_born_coul_long.h index 6f93b29b8f..221ac69b56 100644 --- a/src/KSPACE/pair_born_coul_long.h +++ b/src/KSPACE/pair_born_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/long,PairBornCoulLong) +PairStyle(born/coul/long,PairBornCoulLong); // clang-format on #else diff --git a/src/KSPACE/pair_born_coul_msm.h b/src/KSPACE/pair_born_coul_msm.h index 18c83e0390..15ae294bd7 100644 --- a/src/KSPACE/pair_born_coul_msm.h +++ b/src/KSPACE/pair_born_coul_msm.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/msm,PairBornCoulMSM) +PairStyle(born/coul/msm,PairBornCoulMSM); // clang-format on #else diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h index 69aa1f4ea2..82db847d48 100644 --- a/src/KSPACE/pair_buck_coul_long.h +++ b/src/KSPACE/pair_buck_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/long,PairBuckCoulLong) +PairStyle(buck/coul/long,PairBuckCoulLong); // clang-format on #else diff --git a/src/KSPACE/pair_buck_coul_msm.h b/src/KSPACE/pair_buck_coul_msm.h index 0c6eb3a4b0..b4c615419c 100644 --- a/src/KSPACE/pair_buck_coul_msm.h +++ b/src/KSPACE/pair_buck_coul_msm.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/msm,PairBuckCoulMSM) +PairStyle(buck/coul/msm,PairBuckCoulMSM); // clang-format on #else diff --git a/src/KSPACE/pair_buck_long_coul_long.h b/src/KSPACE/pair_buck_long_coul_long.h index c6a8f6279b..3b620a07ac 100644 --- a/src/KSPACE/pair_buck_long_coul_long.h +++ b/src/KSPACE/pair_buck_long_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/long/coul/long,PairBuckLongCoulLong) +PairStyle(buck/long/coul/long,PairBuckLongCoulLong); // clang-format on #else diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h index 75e5be849d..2774309669 100644 --- a/src/KSPACE/pair_coul_long.h +++ b/src/KSPACE/pair_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/long,PairCoulLong) +PairStyle(coul/long,PairCoulLong); // clang-format on #else diff --git a/src/KSPACE/pair_coul_msm.h b/src/KSPACE/pair_coul_msm.h index a98f51b18f..ef52a90e4e 100644 --- a/src/KSPACE/pair_coul_msm.h +++ b/src/KSPACE/pair_coul_msm.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/msm,PairCoulMSM) +PairStyle(coul/msm,PairCoulMSM); // clang-format on #else diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h index 0887cf3613..7bec7892ac 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.h +++ b/src/KSPACE/pair_lj_charmm_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/long,PairLJCharmmCoulLong) +PairStyle(lj/charmm/coul/long,PairLJCharmmCoulLong); // clang-format on #else diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.h b/src/KSPACE/pair_lj_charmm_coul_msm.h index 15ad182def..1101e35fb6 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.h +++ b/src/KSPACE/pair_lj_charmm_coul_msm.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/msm,PairLJCharmmCoulMSM) +PairStyle(lj/charmm/coul/msm,PairLJCharmmCoulMSM); // clang-format on #else diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.h b/src/KSPACE/pair_lj_charmmfsw_coul_long.h index 23ab014d57..c67d374441 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.h +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmmfsw/coul/long,PairLJCharmmfswCoulLong) +PairStyle(lj/charmmfsw/coul/long,PairLJCharmmfswCoulLong); // clang-format on #else diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h index b8fe098a4d..c6f71dea71 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.h +++ b/src/KSPACE/pair_lj_cut_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/long,PairLJCutCoulLong) +PairStyle(lj/cut/coul/long,PairLJCutCoulLong); // clang-format on #else diff --git a/src/KSPACE/pair_lj_cut_coul_msm.h b/src/KSPACE/pair_lj_cut_coul_msm.h index e3fb12a28b..b2dc1546f5 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.h +++ b/src/KSPACE/pair_lj_cut_coul_msm.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/msm,PairLJCutCoulMSM) +PairStyle(lj/cut/coul/msm,PairLJCutCoulMSM); // clang-format on #else diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.h b/src/KSPACE/pair_lj_cut_tip4p_long.h index f6d96bf179..207134060f 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.h +++ b/src/KSPACE/pair_lj_cut_tip4p_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/tip4p/long,PairLJCutTIP4PLong) +PairStyle(lj/cut/tip4p/long,PairLJCutTIP4PLong); // clang-format on #else diff --git a/src/KSPACE/pair_lj_long_coul_long.h b/src/KSPACE/pair_lj_long_coul_long.h index 09fbb8a366..fd43753cd4 100644 --- a/src/KSPACE/pair_lj_long_coul_long.h +++ b/src/KSPACE/pair_lj_long_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/long/coul/long,PairLJLongCoulLong) +PairStyle(lj/long/coul/long,PairLJLongCoulLong); // clang-format on #else diff --git a/src/KSPACE/pair_lj_long_tip4p_long.h b/src/KSPACE/pair_lj_long_tip4p_long.h index 6d6eb504dd..a65ebf67fb 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.h +++ b/src/KSPACE/pair_lj_long_tip4p_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/long/tip4p/long,PairLJLongTIP4PLong) +PairStyle(lj/long/tip4p/long,PairLJLongTIP4PLong); // clang-format on #else diff --git a/src/KSPACE/pair_tip4p_long.h b/src/KSPACE/pair_tip4p_long.h index 4110a4b4dd..40ab2a8d7e 100644 --- a/src/KSPACE/pair_tip4p_long.h +++ b/src/KSPACE/pair_tip4p_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tip4p/long,PairTIP4PLong) +PairStyle(tip4p/long,PairTIP4PLong); // clang-format on #else diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index b624d61270..d1c1e8f863 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm,PPPM) +KSpaceStyle(pppm,PPPM); // clang-format on #else diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h index 5197a116ec..f84a28615a 100644 --- a/src/KSPACE/pppm_cg.h +++ b/src/KSPACE/pppm_cg.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/cg,PPPMCG) +KSpaceStyle(pppm/cg,PPPMCG); // clang-format on #else diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h index 5578f6ef20..f1783c5e07 100644 --- a/src/KSPACE/pppm_dipole.h +++ b/src/KSPACE/pppm_dipole.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/dipole,PPPMDipole) +KSpaceStyle(pppm/dipole,PPPMDipole); // clang-format on #else diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h index c9cf7c2ab6..f9fb5ffa20 100644 --- a/src/KSPACE/pppm_dipole_spin.h +++ b/src/KSPACE/pppm_dipole_spin.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/dipole/spin,PPPMDipoleSpin) +KSpaceStyle(pppm/dipole/spin,PPPMDipoleSpin); // clang-format on #else diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index 4553b55946..f4c5e3c6a9 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/disp,PPPMDisp) +KSpaceStyle(pppm/disp,PPPMDisp); // clang-format on #else diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h index 41d1624424..462ccb0c96 100644 --- a/src/KSPACE/pppm_disp_tip4p.h +++ b/src/KSPACE/pppm_disp_tip4p.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/disp/tip4p,PPPMDispTIP4P) +KSpaceStyle(pppm/disp/tip4p,PPPMDispTIP4P); // clang-format on #else diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h index 0a4e215530..c0d4b7d413 100644 --- a/src/KSPACE/pppm_stagger.h +++ b/src/KSPACE/pppm_stagger.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/stagger,PPPMStagger) +KSpaceStyle(pppm/stagger,PPPMStagger); // clang-format on #else diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h index e72833ca22..1347fe99d2 100644 --- a/src/KSPACE/pppm_tip4p.h +++ b/src/KSPACE/pppm_tip4p.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/tip4p,PPPMTIP4P) +KSpaceStyle(pppm/tip4p,PPPMTIP4P); // clang-format on #else diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h index 0939cb95ca..ff986c0e66 100644 --- a/src/LATTE/fix_latte.h +++ b/src/LATTE/fix_latte.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(latte,FixLatte) +FixStyle(latte,FixLatte); // clang-format on #else diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h index 2029c4c815..6196f30bba 100644 --- a/src/MANYBODY/fix_qeq_comb.h +++ b/src/MANYBODY/fix_qeq_comb.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/comb,FixQEQComb) +FixStyle(qeq/comb,FixQEQComb); // clang-format on #else diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index c773c06034..0e0e711379 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(adp,PairADP) +PairStyle(adp,PairADP); // clang-format on #else diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index 788f875070..aafeffe253 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(airebo,PairAIREBO) +PairStyle(airebo,PairAIREBO); // clang-format on #else diff --git a/src/MANYBODY/pair_airebo_morse.h b/src/MANYBODY/pair_airebo_morse.h index 0e3b1b29af..408f4a98c1 100644 --- a/src/MANYBODY/pair_airebo_morse.h +++ b/src/MANYBODY/pair_airebo_morse.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(airebo/morse,PairAIREBOMorse) +PairStyle(airebo/morse,PairAIREBOMorse); // clang-format on #else diff --git a/src/MANYBODY/pair_atm.h b/src/MANYBODY/pair_atm.h index 7ceb54902a..8141797489 100644 --- a/src/MANYBODY/pair_atm.h +++ b/src/MANYBODY/pair_atm.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(atm,PairATM) +PairStyle(atm,PairATM); // clang-format on #else diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index 199ea80a88..9e3e2d23ef 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -18,7 +18,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(bop,PairBOP) +PairStyle(bop,PairBOP); // clang-format on #else diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index 8937471f8d..a639e9e1ab 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(comb,PairComb) +PairStyle(comb,PairComb); // clang-format on #else diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h index b01164ea30..581f3946bf 100644 --- a/src/MANYBODY/pair_comb3.h +++ b/src/MANYBODY/pair_comb3.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(comb3,PairComb3) +PairStyle(comb3,PairComb3); // clang-format on #else diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index 5c82c551a6..d38aba85c5 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam,PairEAM) +PairStyle(eam,PairEAM); // clang-format on #else diff --git a/src/MANYBODY/pair_eam_alloy.h b/src/MANYBODY/pair_eam_alloy.h index 3de5ba5eab..bb271972fb 100644 --- a/src/MANYBODY/pair_eam_alloy.h +++ b/src/MANYBODY/pair_eam_alloy.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/alloy,PairEAMAlloy) +PairStyle(eam/alloy,PairEAMAlloy); // clang-format on #else diff --git a/src/MANYBODY/pair_eam_cd.h b/src/MANYBODY/pair_eam_cd.h index 20607be553..1d99641a48 100644 --- a/src/MANYBODY/pair_eam_cd.h +++ b/src/MANYBODY/pair_eam_cd.h @@ -13,8 +13,8 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/cd,PairEAMCD_OneSite) -PairStyle(eam/cd/old,PairEAMCD_TwoSite) +PairStyle(eam/cd,PairEAMCD_OneSite); +PairStyle(eam/cd/old,PairEAMCD_TwoSite); // clang-format on #else diff --git a/src/MANYBODY/pair_eam_fs.h b/src/MANYBODY/pair_eam_fs.h index 1d6a06d403..3494eaa1b1 100644 --- a/src/MANYBODY/pair_eam_fs.h +++ b/src/MANYBODY/pair_eam_fs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/fs,PairEAMFS) +PairStyle(eam/fs,PairEAMFS); // clang-format on #else diff --git a/src/MANYBODY/pair_eam_he.h b/src/MANYBODY/pair_eam_he.h index 85aaa6904a..7a18a65ea7 100644 --- a/src/MANYBODY/pair_eam_he.h +++ b/src/MANYBODY/pair_eam_he.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/he,PairEAMHE) +PairStyle(eam/he,PairEAMHE); // clang-format on #else diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index fcfb74efb6..af13fff74c 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eim,PairEIM) +PairStyle(eim,PairEIM); // clang-format on #else diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h index 66b715ede6..bca785b230 100644 --- a/src/MANYBODY/pair_gw.h +++ b/src/MANYBODY/pair_gw.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gw,PairGW) +PairStyle(gw,PairGW); // clang-format on #else diff --git a/src/MANYBODY/pair_gw_zbl.h b/src/MANYBODY/pair_gw_zbl.h index 7d16f50cab..dd109bcfc7 100644 --- a/src/MANYBODY/pair_gw_zbl.h +++ b/src/MANYBODY/pair_gw_zbl.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gw/zbl,PairGWZBL) +PairStyle(gw/zbl,PairGWZBL); // clang-format on #else diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h index 51b01bf04a..b9e760d9ce 100644 --- a/src/MANYBODY/pair_lcbop.h +++ b/src/MANYBODY/pair_lcbop.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lcbop,PairLCBOP) +PairStyle(lcbop,PairLCBOP); // clang-format on #else diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index 5ec92bdb92..70e317115d 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(nb3b/harmonic,PairNb3bHarmonic) +PairStyle(nb3b/harmonic,PairNb3bHarmonic); // clang-format on #else diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index 4b7d84424f..208af4bd4d 100644 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(polymorphic,PairPolymorphic) +PairStyle(polymorphic,PairPolymorphic); // clang-format on #else diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h index 7cfce3db46..89896a9a24 100644 --- a/src/MANYBODY/pair_rebo.h +++ b/src/MANYBODY/pair_rebo.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(rebo,PairREBO) +PairStyle(rebo,PairREBO); // clang-format on #else diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index dcf8d34139..cf3f9ae86a 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sw,PairSW) +PairStyle(sw,PairSW); // clang-format on #else diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index 0b02ee1035..7244f7ed61 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff,PairTersoff) +PairStyle(tersoff,PairTersoff); // clang-format on #else diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index d5bb10e6e9..56a5e95477 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/mod,PairTersoffMOD) +PairStyle(tersoff/mod,PairTersoffMOD); // clang-format on #else diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h index c2b9982607..1bf5d64cbf 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.h +++ b/src/MANYBODY/pair_tersoff_mod_c.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/mod/c,PairTersoffMODC) +PairStyle(tersoff/mod/c,PairTersoffMODC); // clang-format on #else diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h index 51b3304a03..d2f41e962f 100644 --- a/src/MANYBODY/pair_tersoff_zbl.h +++ b/src/MANYBODY/pair_tersoff_zbl.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/zbl,PairTersoffZBL) +PairStyle(tersoff/zbl,PairTersoffZBL); // clang-format on #else diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h index 71964295a1..99ffec4be4 100644 --- a/src/MANYBODY/pair_vashishta.h +++ b/src/MANYBODY/pair_vashishta.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(vashishta,PairVashishta) +PairStyle(vashishta,PairVashishta); // clang-format on #else diff --git a/src/MANYBODY/pair_vashishta_table.h b/src/MANYBODY/pair_vashishta_table.h index 37eaac43a3..16e7de1704 100644 --- a/src/MANYBODY/pair_vashishta_table.h +++ b/src/MANYBODY/pair_vashishta_table.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(vashishta/table,PairVashishtaTable) +PairStyle(vashishta/table,PairVashishtaTable); // clang-format on #else diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h index 16db2c695e..8617634c59 100644 --- a/src/MC/fix_atom_swap.h +++ b/src/MC/fix_atom_swap.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(atom/swap,FixAtomSwap) +FixStyle(atom/swap,FixAtomSwap); // clang-format on #else diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h index 9c2ae01674..4f08e4e240 100644 --- a/src/MC/fix_bond_break.h +++ b/src/MC/fix_bond_break.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(bond/break,FixBondBreak) +FixStyle(bond/break,FixBondBreak); // clang-format on #else diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index b189d108c6..0a459c8517 100644 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(bond/create,FixBondCreate) +FixStyle(bond/create,FixBondCreate); // clang-format on #else diff --git a/src/MC/fix_bond_create_angle.h b/src/MC/fix_bond_create_angle.h index 69973394ac..f3de10b3ff 100644 --- a/src/MC/fix_bond_create_angle.h +++ b/src/MC/fix_bond_create_angle.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(bond/create/angle,FixBondCreateAngle) +FixStyle(bond/create/angle,FixBondCreateAngle); // clang-format on #else diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h index 96ae936d95..8843414e37 100644 --- a/src/MC/fix_bond_swap.h +++ b/src/MC/fix_bond_swap.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(bond/swap,FixBondSwap) +FixStyle(bond/swap,FixBondSwap); // clang-format on #else diff --git a/src/MC/fix_charge_regulation.h b/src/MC/fix_charge_regulation.h index 3bcbc93b1a..fcf9129ea3 100644 --- a/src/MC/fix_charge_regulation.h +++ b/src/MC/fix_charge_regulation.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(charge/regulation,FixChargeRegulation) +FixStyle(charge/regulation,FixChargeRegulation); // clang-format on #else diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 23cdedd224..3ff653a88d 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(gcmc,FixGCMC) +FixStyle(gcmc,FixGCMC); // clang-format on #else diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h index c80b6d5a0d..ada50f8677 100644 --- a/src/MC/fix_tfmc.h +++ b/src/MC/fix_tfmc.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(tfmc,FixTFMC) +FixStyle(tfmc,FixTFMC); // clang-format on #else diff --git a/src/MC/fix_widom.h b/src/MC/fix_widom.h index 93043cc9e5..af91846844 100644 --- a/src/MC/fix_widom.h +++ b/src/MC/fix_widom.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(widom,FixWidom) +FixStyle(widom,FixWidom); // clang-format on #else diff --git a/src/MC/pair_dsmc.h b/src/MC/pair_dsmc.h index ec85a64a11..4c21e5ae70 100644 --- a/src/MC/pair_dsmc.h +++ b/src/MC/pair_dsmc.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dsmc,PairDSMC) +PairStyle(dsmc,PairDSMC); // clang-format on #else diff --git a/src/MESSAGE/fix_client_md.h b/src/MESSAGE/fix_client_md.h index aad7673b81..0360ba5beb 100644 --- a/src/MESSAGE/fix_client_md.h +++ b/src/MESSAGE/fix_client_md.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(client/md,FixClientMD) +FixStyle(client/md,FixClientMD); // clang-format on #else diff --git a/src/MESSAGE/message.h b/src/MESSAGE/message.h index 3eb0ad4a93..129d3be31f 100644 --- a/src/MESSAGE/message.h +++ b/src/MESSAGE/message.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(message,Message) +CommandStyle(message,Message); // clang-format on #else diff --git a/src/MESSAGE/server.h b/src/MESSAGE/server.h index ffe2e59991..d9c47c7b1d 100644 --- a/src/MESSAGE/server.h +++ b/src/MESSAGE/server.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(server,Server) +CommandStyle(server,Server); // clang-format on #else diff --git a/src/MISC/compute_msd_nongauss.h b/src/MISC/compute_msd_nongauss.h index 3673eb4e81..eb14bd0790 100644 --- a/src/MISC/compute_msd_nongauss.h +++ b/src/MISC/compute_msd_nongauss.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(msd/nongauss,ComputeMSDNonGauss) +ComputeStyle(msd/nongauss,ComputeMSDNonGauss); // clang-format on #else diff --git a/src/MISC/compute_ti.h b/src/MISC/compute_ti.h index 17ffc40425..257f9ddbf8 100644 --- a/src/MISC/compute_ti.h +++ b/src/MISC/compute_ti.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(ti,ComputeTI) +ComputeStyle(ti,ComputeTI); // clang-format on #else diff --git a/src/MISC/dump_xtc.h b/src/MISC/dump_xtc.h index 4f1e5e8e2d..205d8731ab 100644 --- a/src/MISC/dump_xtc.h +++ b/src/MISC/dump_xtc.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(xtc,DumpXTC) +DumpStyle(xtc,DumpXTC); // clang-format on #else diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h index b314824658..71ba15685f 100644 --- a/src/MISC/fix_deposit.h +++ b/src/MISC/fix_deposit.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(deposit,FixDeposit) +FixStyle(deposit,FixDeposit); // clang-format on #else diff --git a/src/MISC/fix_efield.h b/src/MISC/fix_efield.h index 5701a71bd4..5be15a8176 100644 --- a/src/MISC/fix_efield.h +++ b/src/MISC/fix_efield.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(efield,FixEfield) +FixStyle(efield,FixEfield); // clang-format on #else diff --git a/src/MISC/fix_evaporate.h b/src/MISC/fix_evaporate.h index 926c40ce50..e7c004ff29 100644 --- a/src/MISC/fix_evaporate.h +++ b/src/MISC/fix_evaporate.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(evaporate,FixEvaporate) +FixStyle(evaporate,FixEvaporate); // clang-format on #else diff --git a/src/MISC/fix_gld.h b/src/MISC/fix_gld.h index edbfdb7d0b..bbe79da976 100644 --- a/src/MISC/fix_gld.h +++ b/src/MISC/fix_gld.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(gld,FixGLD) +FixStyle(gld,FixGLD); // clang-format on #else diff --git a/src/MISC/fix_oneway.h b/src/MISC/fix_oneway.h index 917dba3d66..131aee1e57 100644 --- a/src/MISC/fix_oneway.h +++ b/src/MISC/fix_oneway.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(oneway,FixOneWay) +FixStyle(oneway,FixOneWay); // clang-format on #else diff --git a/src/MISC/fix_orient_bcc.h b/src/MISC/fix_orient_bcc.h index 5b0f33b8c2..42b9a5d2f5 100644 --- a/src/MISC/fix_orient_bcc.h +++ b/src/MISC/fix_orient_bcc.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(orient/bcc,FixOrientBCC) +FixStyle(orient/bcc,FixOrientBCC); // clang-format on #else diff --git a/src/MISC/fix_orient_fcc.h b/src/MISC/fix_orient_fcc.h index 48d1ffb1dc..4b551be561 100644 --- a/src/MISC/fix_orient_fcc.h +++ b/src/MISC/fix_orient_fcc.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(orient/fcc,FixOrientFCC) +FixStyle(orient/fcc,FixOrientFCC); // clang-format on #else diff --git a/src/MISC/fix_thermal_conductivity.h b/src/MISC/fix_thermal_conductivity.h index 98b3055583..77f888480a 100644 --- a/src/MISC/fix_thermal_conductivity.h +++ b/src/MISC/fix_thermal_conductivity.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(thermal/conductivity,FixThermalConductivity) +FixStyle(thermal/conductivity,FixThermalConductivity); // clang-format on #else diff --git a/src/MISC/fix_ttm.h b/src/MISC/fix_ttm.h index 9af69b6e5b..522eeff2f5 100644 --- a/src/MISC/fix_ttm.h +++ b/src/MISC/fix_ttm.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ttm,FixTTM) +FixStyle(ttm,FixTTM); // clang-format on #else diff --git a/src/MISC/fix_viscosity.h b/src/MISC/fix_viscosity.h index d5778043de..58d456cd99 100644 --- a/src/MISC/fix_viscosity.h +++ b/src/MISC/fix_viscosity.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(viscosity,FixViscosity) +FixStyle(viscosity,FixViscosity); // clang-format on #else diff --git a/src/MISC/pair_nm_cut.h b/src/MISC/pair_nm_cut.h index 82b4760a9e..e1f1680bb5 100644 --- a/src/MISC/pair_nm_cut.h +++ b/src/MISC/pair_nm_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(nm/cut,PairNMCut) +PairStyle(nm/cut,PairNMCut); // clang-format on #else diff --git a/src/MISC/pair_nm_cut_coul_cut.h b/src/MISC/pair_nm_cut_coul_cut.h index 14764ce698..12c876ac3e 100644 --- a/src/MISC/pair_nm_cut_coul_cut.h +++ b/src/MISC/pair_nm_cut_coul_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(nm/cut/coul/cut,PairNMCutCoulCut) +PairStyle(nm/cut/coul/cut,PairNMCutCoulCut); // clang-format on #else diff --git a/src/MISC/pair_nm_cut_coul_long.h b/src/MISC/pair_nm_cut_coul_long.h index 9c0b0f2039..e41f9f9688 100644 --- a/src/MISC/pair_nm_cut_coul_long.h +++ b/src/MISC/pair_nm_cut_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(nm/cut/coul/long,PairNMCutCoulLong) +PairStyle(nm/cut/coul/long,PairNMCutCoulLong); // clang-format on #else diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h index eb485ab6fc..4110d5b32e 100644 --- a/src/MLIAP/compute_mliap.h +++ b/src/MLIAP/compute_mliap.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(mliap,ComputeMLIAP) +ComputeStyle(mliap,ComputeMLIAP); // clang-format on #else diff --git a/src/MLIAP/pair_mliap.h b/src/MLIAP/pair_mliap.h index b3d4d33ca3..becd5a3b21 100644 --- a/src/MLIAP/pair_mliap.h +++ b/src/MLIAP/pair_mliap.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(mliap,PairMLIAP) +PairStyle(mliap,PairMLIAP); // clang-format on #else diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h index 09ce9c7c50..27cbd902f8 100644 --- a/src/MOLECULE/angle_charmm.h +++ b/src/MOLECULE/angle_charmm.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(charmm,AngleCharmm) +AngleStyle(charmm,AngleCharmm); // clang-format on #else diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h index 37847975cd..401c8314c3 100644 --- a/src/MOLECULE/angle_cosine.h +++ b/src/MOLECULE/angle_cosine.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine,AngleCosine) +AngleStyle(cosine,AngleCosine); // clang-format on #else diff --git a/src/MOLECULE/angle_cosine_delta.h b/src/MOLECULE/angle_cosine_delta.h index b00a6b0159..caee53ace6 100644 --- a/src/MOLECULE/angle_cosine_delta.h +++ b/src/MOLECULE/angle_cosine_delta.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/delta,AngleCosineDelta) +AngleStyle(cosine/delta,AngleCosineDelta); // clang-format on #else diff --git a/src/MOLECULE/angle_cosine_periodic.h b/src/MOLECULE/angle_cosine_periodic.h index 3606919148..8c12e5ff85 100644 --- a/src/MOLECULE/angle_cosine_periodic.h +++ b/src/MOLECULE/angle_cosine_periodic.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/periodic, AngleCosinePeriodic) +AngleStyle(cosine/periodic, AngleCosinePeriodic); // clang-format on #else diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h index 16cf120eb4..20ec3e4998 100644 --- a/src/MOLECULE/angle_cosine_squared.h +++ b/src/MOLECULE/angle_cosine_squared.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/squared,AngleCosineSquared) +AngleStyle(cosine/squared,AngleCosineSquared); // clang-format on #else diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h index a99919c513..05f78dc702 100644 --- a/src/MOLECULE/angle_harmonic.h +++ b/src/MOLECULE/angle_harmonic.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(harmonic,AngleHarmonic) +AngleStyle(harmonic,AngleHarmonic); // clang-format on #else diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h index 4d5de3664e..042662a5d8 100644 --- a/src/MOLECULE/angle_table.h +++ b/src/MOLECULE/angle_table.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(table,AngleTable) +AngleStyle(table,AngleTable); // clang-format on #else diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index a3f12a84b0..6f4397328c 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(angle,AtomVecAngle) +AtomStyle(angle,AtomVecAngle); // clang-format on #else diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index da6edc5664..e52c55723d 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(bond,AtomVecBond) +AtomStyle(bond,AtomVecBond); // clang-format on #else diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 8b8834ce34..4c49ea3c82 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(full,AtomVecFull) +AtomStyle(full,AtomVecFull); // clang-format on #else diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index decaa3c9b7..02b01e4e12 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(molecular,AtomVecMolecular) +AtomStyle(molecular,AtomVecMolecular); // clang-format on #else diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index 2e48c1876e..24c9e4e472 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(template,AtomVecTemplate) +AtomStyle(template,AtomVecTemplate); // clang-format on #else diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index 279f51c976..3b81e67b6f 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(fene,BondFENE) +BondStyle(fene,BondFENE); // clang-format on #else diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index 5c8d9274f6..16bacfdf1b 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(fene/expand,BondFENEExpand) +BondStyle(fene/expand,BondFENEExpand); // clang-format on #else diff --git a/src/MOLECULE/bond_gromos.h b/src/MOLECULE/bond_gromos.h index 3040c2ba3c..71003d4c70 100644 --- a/src/MOLECULE/bond_gromos.h +++ b/src/MOLECULE/bond_gromos.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(gromos,BondGromos) +BondStyle(gromos,BondGromos); // clang-format on #else diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h index 3b9472df5d..295428e516 100644 --- a/src/MOLECULE/bond_harmonic.h +++ b/src/MOLECULE/bond_harmonic.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(harmonic,BondHarmonic) +BondStyle(harmonic,BondHarmonic); // clang-format on #else diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h index 621d04e9c4..a1fde70f73 100644 --- a/src/MOLECULE/bond_morse.h +++ b/src/MOLECULE/bond_morse.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(morse,BondMorse) +BondStyle(morse,BondMorse); // clang-format on #else diff --git a/src/MOLECULE/bond_nonlinear.h b/src/MOLECULE/bond_nonlinear.h index fc80b5894f..b58e163d7b 100644 --- a/src/MOLECULE/bond_nonlinear.h +++ b/src/MOLECULE/bond_nonlinear.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(nonlinear,BondNonlinear) +BondStyle(nonlinear,BondNonlinear); // clang-format on #else diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h index 3d03b5b0aa..c55bb473f1 100644 --- a/src/MOLECULE/bond_quartic.h +++ b/src/MOLECULE/bond_quartic.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(quartic,BondQuartic) +BondStyle(quartic,BondQuartic); // clang-format on #else diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h index 8309298b59..7831104467 100644 --- a/src/MOLECULE/bond_table.h +++ b/src/MOLECULE/bond_table.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(table,BondTable) +BondStyle(table,BondTable); // clang-format on #else diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h index 206b3e70ca..bbcb1271ae 100644 --- a/src/MOLECULE/dihedral_charmm.h +++ b/src/MOLECULE/dihedral_charmm.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(charmm,DihedralCharmm) +DihedralStyle(charmm,DihedralCharmm); // clang-format on #else diff --git a/src/MOLECULE/dihedral_charmmfsw.h b/src/MOLECULE/dihedral_charmmfsw.h index b2c6c35b89..ed391ea525 100644 --- a/src/MOLECULE/dihedral_charmmfsw.h +++ b/src/MOLECULE/dihedral_charmmfsw.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(charmmfsw,DihedralCharmmfsw) +DihedralStyle(charmmfsw,DihedralCharmmfsw); // clang-format on #else diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h index 66dade5ea2..950a9711c9 100644 --- a/src/MOLECULE/dihedral_harmonic.h +++ b/src/MOLECULE/dihedral_harmonic.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(harmonic,DihedralHarmonic) +DihedralStyle(harmonic,DihedralHarmonic); // clang-format on #else diff --git a/src/MOLECULE/dihedral_helix.h b/src/MOLECULE/dihedral_helix.h index 249014077b..6f82efd0b8 100644 --- a/src/MOLECULE/dihedral_helix.h +++ b/src/MOLECULE/dihedral_helix.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(helix,DihedralHelix) +DihedralStyle(helix,DihedralHelix); // clang-format on #else diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index 559f47d10e..6d6768ec95 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(multi/harmonic,DihedralMultiHarmonic) +DihedralStyle(multi/harmonic,DihedralMultiHarmonic); // clang-format on #else diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index 58ec5ab69d..1ed80df7f1 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(opls,DihedralOPLS) +DihedralStyle(opls,DihedralOPLS); // clang-format on #else diff --git a/src/MOLECULE/fix_cmap.h b/src/MOLECULE/fix_cmap.h index 8dd0b01ed6..c5e92fdf03 100644 --- a/src/MOLECULE/fix_cmap.h +++ b/src/MOLECULE/fix_cmap.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(cmap,FixCMAP) +FixStyle(cmap,FixCMAP); // clang-format on #else diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index 25e3fdfa5e..6dd9cde021 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(cvff,ImproperCvff) +ImproperStyle(cvff,ImproperCvff); // clang-format on #else diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h index becb85ef91..8bbfcd81de 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(harmonic,ImproperHarmonic) +ImproperStyle(harmonic,ImproperHarmonic); // clang-format on #else diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h index 81adca47b7..7c74bc1fea 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(umbrella,ImproperUmbrella) +ImproperStyle(umbrella,ImproperUmbrella); // clang-format on #else diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.h b/src/MOLECULE/pair_hbond_dreiding_lj.h index 8a25ad127e..8ca497062b 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.h +++ b/src/MOLECULE/pair_hbond_dreiding_lj.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(hbond/dreiding/lj,PairHbondDreidingLJ) +PairStyle(hbond/dreiding/lj,PairHbondDreidingLJ); // clang-format on #else diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.h b/src/MOLECULE/pair_hbond_dreiding_morse.h index cdac065fc9..7a40517407 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.h +++ b/src/MOLECULE/pair_hbond_dreiding_morse.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(hbond/dreiding/morse,PairHbondDreidingMorse) +PairStyle(hbond/dreiding/morse,PairHbondDreidingMorse); // clang-format on #else diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h index c2f2930023..4c5bf0acde 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/charmm,PairLJCharmmCoulCharmm) +PairStyle(lj/charmm/coul/charmm,PairLJCharmmCoulCharmm); // clang-format on #else diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h index 19fde17145..8a761c19c1 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/charmm/implicit,PairLJCharmmCoulCharmmImplicit) +PairStyle(lj/charmm/coul/charmm/implicit,PairLJCharmmCoulCharmmImplicit); // clang-format on #else diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h index cd0c526381..3c5c21cc84 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmmfsw/coul/charmmfsh,PairLJCharmmfswCoulCharmmfsh) +PairStyle(lj/charmmfsw/coul/charmmfsh,PairLJCharmmfswCoulCharmmfsh); // clang-format on #else diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.h b/src/MOLECULE/pair_lj_cut_tip4p_cut.h index 7370793ff0..45f041dc94 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.h +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/tip4p/cut,PairLJCutTIP4PCut) +PairStyle(lj/cut/tip4p/cut,PairLJCutTIP4PCut); // clang-format on #else diff --git a/src/MOLECULE/pair_tip4p_cut.h b/src/MOLECULE/pair_tip4p_cut.h index 595d545e9d..d79e338e40 100644 --- a/src/MOLECULE/pair_tip4p_cut.h +++ b/src/MOLECULE/pair_tip4p_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tip4p/cut,PairTIP4PCut) +PairStyle(tip4p/cut,PairTIP4PCut); // clang-format on #else diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h index b02469faf6..4338ae6203 100644 --- a/src/MPIIO/dump_atom_mpiio.h +++ b/src/MPIIO/dump_atom_mpiio.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(atom/mpiio,DumpAtomMPIIO) +DumpStyle(atom/mpiio,DumpAtomMPIIO); // clang-format on #else diff --git a/src/MPIIO/dump_cfg_mpiio.h b/src/MPIIO/dump_cfg_mpiio.h index f6e0aec6ae..2599ba77b6 100644 --- a/src/MPIIO/dump_cfg_mpiio.h +++ b/src/MPIIO/dump_cfg_mpiio.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(cfg/mpiio,DumpCFGMPIIO) +DumpStyle(cfg/mpiio,DumpCFGMPIIO); // clang-format on #else diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h index 0b5cf00045..6151a301b1 100644 --- a/src/MPIIO/dump_custom_mpiio.h +++ b/src/MPIIO/dump_custom_mpiio.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(custom/mpiio,DumpCustomMPIIO) +DumpStyle(custom/mpiio,DumpCustomMPIIO); // clang-format on #else diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h index 6cd6ac918f..e84077f3d2 100644 --- a/src/MPIIO/dump_xyz_mpiio.h +++ b/src/MPIIO/dump_xyz_mpiio.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(xyz/mpiio,DumpXYZMPIIO) +DumpStyle(xyz/mpiio,DumpXYZMPIIO); // clang-format on #else diff --git a/src/MSCG/fix_mscg.h b/src/MSCG/fix_mscg.h index 88bac8c91c..be2c9b36a9 100644 --- a/src/MSCG/fix_mscg.h +++ b/src/MSCG/fix_mscg.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(mscg,FixMSCG) +FixStyle(mscg,FixMSCG); // clang-format on #else diff --git a/src/OPT/pair_eam_alloy_opt.h b/src/OPT/pair_eam_alloy_opt.h index 1555d3121b..381c74ed72 100644 --- a/src/OPT/pair_eam_alloy_opt.h +++ b/src/OPT/pair_eam_alloy_opt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/alloy/opt,PairEAMAlloyOpt) +PairStyle(eam/alloy/opt,PairEAMAlloyOpt); // clang-format on #else diff --git a/src/OPT/pair_eam_fs_opt.h b/src/OPT/pair_eam_fs_opt.h index 9dde18f0ec..ebbdb058b1 100644 --- a/src/OPT/pair_eam_fs_opt.h +++ b/src/OPT/pair_eam_fs_opt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/fs/opt,PairEAMFSOpt) +PairStyle(eam/fs/opt,PairEAMFSOpt); // clang-format on #else diff --git a/src/OPT/pair_eam_opt.h b/src/OPT/pair_eam_opt.h index c885db47c4..6ba3f04a49 100644 --- a/src/OPT/pair_eam_opt.h +++ b/src/OPT/pair_eam_opt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/opt,PairEAMOpt) +PairStyle(eam/opt,PairEAMOpt); // clang-format on #else diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.h b/src/OPT/pair_lj_charmm_coul_long_opt.h index f387eccb8e..5c4fb0c380 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.h +++ b/src/OPT/pair_lj_charmm_coul_long_opt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/long/opt,PairLJCharmmCoulLongOpt) +PairStyle(lj/charmm/coul/long/opt,PairLJCharmmCoulLongOpt); // clang-format on #else diff --git a/src/OPT/pair_lj_cut_coul_long_opt.h b/src/OPT/pair_lj_cut_coul_long_opt.h index b29e0a0ad5..d800311a33 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.h +++ b/src/OPT/pair_lj_cut_coul_long_opt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/long/opt,PairLJCutCoulLongOpt) +PairStyle(lj/cut/coul/long/opt,PairLJCutCoulLongOpt); // clang-format on #else diff --git a/src/OPT/pair_lj_cut_opt.h b/src/OPT/pair_lj_cut_opt.h index 6c26a19041..1c7051ecb8 100644 --- a/src/OPT/pair_lj_cut_opt.h +++ b/src/OPT/pair_lj_cut_opt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/opt,PairLJCutOpt) +PairStyle(lj/cut/opt,PairLJCutOpt); // clang-format on #else diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.h b/src/OPT/pair_lj_cut_tip4p_long_opt.h index 044e347311..1ddcaa66e1 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.h +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/tip4p/long/opt,PairLJCutTIP4PLongOpt) +PairStyle(lj/cut/tip4p/long/opt,PairLJCutTIP4PLongOpt); // clang-format on #else diff --git a/src/OPT/pair_lj_long_coul_long_opt.h b/src/OPT/pair_lj_long_coul_long_opt.h index beeca59df4..97288ad4d2 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.h +++ b/src/OPT/pair_lj_long_coul_long_opt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/long/coul/long/opt,PairLJLongCoulLongOpt) +PairStyle(lj/long/coul/long/opt,PairLJLongCoulLongOpt); // clang-format on #else diff --git a/src/OPT/pair_morse_opt.h b/src/OPT/pair_morse_opt.h index 31576ec536..f96922879d 100644 --- a/src/OPT/pair_morse_opt.h +++ b/src/OPT/pair_morse_opt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(morse/opt,PairMorseOpt) +PairStyle(morse/opt,PairMorseOpt); // clang-format on #else diff --git a/src/OPT/pair_ufm_opt.h b/src/OPT/pair_ufm_opt.h index 9b49331208..09be6fe0f6 100644 --- a/src/OPT/pair_ufm_opt.h +++ b/src/OPT/pair_ufm_opt.h @@ -19,7 +19,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(ufm/opt,PairUFMOpt) +PairStyle(ufm/opt,PairUFMOpt); // clang-format on #else diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index 2cbdaf1415..7c287f3392 100644 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(peri,AtomVecPeri) +AtomStyle(peri,AtomVecPeri); // clang-format on #else diff --git a/src/PERI/compute_damage_atom.h b/src/PERI/compute_damage_atom.h index 57d11159f4..433c1d5de8 100644 --- a/src/PERI/compute_damage_atom.h +++ b/src/PERI/compute_damage_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(damage/atom,ComputeDamageAtom) +ComputeStyle(damage/atom,ComputeDamageAtom); // clang-format on #else diff --git a/src/PERI/compute_dilatation_atom.h b/src/PERI/compute_dilatation_atom.h index a2bcef7a77..f905a2b5b9 100644 --- a/src/PERI/compute_dilatation_atom.h +++ b/src/PERI/compute_dilatation_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(dilatation/atom,ComputeDilatationAtom) +ComputeStyle(dilatation/atom,ComputeDilatationAtom); // clang-format on #else diff --git a/src/PERI/compute_plasticity_atom.h b/src/PERI/compute_plasticity_atom.h index 75c6898ebc..9d550eabae 100644 --- a/src/PERI/compute_plasticity_atom.h +++ b/src/PERI/compute_plasticity_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(plasticity/atom,ComputePlasticityAtom) +ComputeStyle(plasticity/atom,ComputePlasticityAtom); // clang-format on #else diff --git a/src/PERI/fix_peri_neigh.h b/src/PERI/fix_peri_neigh.h index 0038568e5f..7a6e34d708 100644 --- a/src/PERI/fix_peri_neigh.h +++ b/src/PERI/fix_peri_neigh.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(PERI_NEIGH,FixPeriNeigh) +FixStyle(PERI_NEIGH,FixPeriNeigh); // clang-format on #else diff --git a/src/PERI/pair_peri_eps.h b/src/PERI/pair_peri_eps.h index 61577050a2..2cd687ba29 100644 --- a/src/PERI/pair_peri_eps.h +++ b/src/PERI/pair_peri_eps.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(peri/eps,PairPeriEPS) +PairStyle(peri/eps,PairPeriEPS); // clang-format on #else diff --git a/src/PERI/pair_peri_lps.h b/src/PERI/pair_peri_lps.h index 7a0ba426fa..d0218c6c2f 100644 --- a/src/PERI/pair_peri_lps.h +++ b/src/PERI/pair_peri_lps.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(peri/lps,PairPeriLPS) +PairStyle(peri/lps,PairPeriLPS); // clang-format on #else diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h index a7e163507a..89025181a9 100644 --- a/src/PERI/pair_peri_pmb.h +++ b/src/PERI/pair_peri_pmb.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(peri/pmb,PairPeriPMB) +PairStyle(peri/pmb,PairPeriPMB); // clang-format on #else diff --git a/src/PERI/pair_peri_ves.h b/src/PERI/pair_peri_ves.h index f1056272f2..39b91d88f2 100644 --- a/src/PERI/pair_peri_ves.h +++ b/src/PERI/pair_peri_ves.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(peri/ves,PairPeriVES) +PairStyle(peri/ves,PairPeriVES); // clang-format on #else diff --git a/src/PLUGIN/plugin.h b/src/PLUGIN/plugin.h index 6a8959750d..23594b8789 100644 --- a/src/PLUGIN/plugin.h +++ b/src/PLUGIN/plugin.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(plugin,Plugin) +CommandStyle(plugin,Plugin); // clang-format on #else diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h index 1799c9f862..75180e2f26 100644 --- a/src/POEMS/fix_poems.h +++ b/src/POEMS/fix_poems.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(poems,FixPOEMS) +FixStyle(poems,FixPOEMS); // clang-format on #else diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h index 064076d637..3e142748a9 100644 --- a/src/PYTHON/fix_python_invoke.h +++ b/src/PYTHON/fix_python_invoke.h @@ -13,8 +13,8 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(python/invoke,FixPythonInvoke) -FixStyle(python,FixPythonInvoke) +FixStyle(python/invoke,FixPythonInvoke); +FixStyle(python,FixPythonInvoke); // clang-format on #else diff --git a/src/PYTHON/fix_python_move.h b/src/PYTHON/fix_python_move.h index 1b55e6b322..a182b69a62 100644 --- a/src/PYTHON/fix_python_move.h +++ b/src/PYTHON/fix_python_move.h @@ -23,7 +23,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(python/move,FixPythonMove) +FixStyle(python/move,FixPythonMove); // clang-format on #else diff --git a/src/PYTHON/pair_python.h b/src/PYTHON/pair_python.h index a016fb9cdb..c68497049c 100644 --- a/src/PYTHON/pair_python.h +++ b/src/PYTHON/pair_python.h @@ -23,7 +23,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(python,PairPython) +PairStyle(python,PairPython); // clang-format on #else diff --git a/src/QEQ/fix_qeq_dynamic.h b/src/QEQ/fix_qeq_dynamic.h index c7ae12658f..c5a707ce52 100644 --- a/src/QEQ/fix_qeq_dynamic.h +++ b/src/QEQ/fix_qeq_dynamic.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/dynamic,FixQEqDynamic) +FixStyle(qeq/dynamic,FixQEqDynamic); // clang-format on #else diff --git a/src/QEQ/fix_qeq_fire.h b/src/QEQ/fix_qeq_fire.h index 0af4871392..f24238af51 100644 --- a/src/QEQ/fix_qeq_fire.h +++ b/src/QEQ/fix_qeq_fire.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/fire,FixQEqFire) +FixStyle(qeq/fire,FixQEqFire); // clang-format on #else diff --git a/src/QEQ/fix_qeq_point.h b/src/QEQ/fix_qeq_point.h index 642b82a532..ca61d3cd2c 100644 --- a/src/QEQ/fix_qeq_point.h +++ b/src/QEQ/fix_qeq_point.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/point,FixQEqPoint) +FixStyle(qeq/point,FixQEqPoint); // clang-format on #else diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h index 0f7f43d5ac..076240e519 100644 --- a/src/QEQ/fix_qeq_shielded.h +++ b/src/QEQ/fix_qeq_shielded.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/shielded,FixQEqShielded) +FixStyle(qeq/shielded,FixQEqShielded); // clang-format on #else diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h index 7198a2408b..9fe973234b 100644 --- a/src/QEQ/fix_qeq_slater.h +++ b/src/QEQ/fix_qeq_slater.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/slater,FixQEqSlater) +FixStyle(qeq/slater,FixQEqSlater); // clang-format on #else diff --git a/src/REPLICA/compute_event_displace.h b/src/REPLICA/compute_event_displace.h index 5f621d4cdc..a20a80b51c 100644 --- a/src/REPLICA/compute_event_displace.h +++ b/src/REPLICA/compute_event_displace.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(event/displace,ComputeEventDisplace) +ComputeStyle(event/displace,ComputeEventDisplace); // clang-format on #else diff --git a/src/REPLICA/fix_event_hyper.h b/src/REPLICA/fix_event_hyper.h index d5d345c723..424df3f2e4 100644 --- a/src/REPLICA/fix_event_hyper.h +++ b/src/REPLICA/fix_event_hyper.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(EVENT/HYPER,FixEventHyper) +FixStyle(EVENT/HYPER,FixEventHyper); // clang-format on #else diff --git a/src/REPLICA/fix_event_prd.h b/src/REPLICA/fix_event_prd.h index efead3de4d..197cfcb50b 100644 --- a/src/REPLICA/fix_event_prd.h +++ b/src/REPLICA/fix_event_prd.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(EVENT/PRD,FixEventPRD) +FixStyle(EVENT/PRD,FixEventPRD); // clang-format on #else diff --git a/src/REPLICA/fix_event_tad.h b/src/REPLICA/fix_event_tad.h index 8854eb227c..131b9631e5 100644 --- a/src/REPLICA/fix_event_tad.h +++ b/src/REPLICA/fix_event_tad.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(EVENT/TAD,FixEventTAD) +FixStyle(EVENT/TAD,FixEventTAD); // clang-format on #else diff --git a/src/REPLICA/fix_hyper_global.h b/src/REPLICA/fix_hyper_global.h index aa52d52afd..ffdc32b7c9 100644 --- a/src/REPLICA/fix_hyper_global.h +++ b/src/REPLICA/fix_hyper_global.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(hyper/global,FixHyperGlobal) +FixStyle(hyper/global,FixHyperGlobal); // clang-format on #else diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h index 3f81d09119..36d1bc3efe 100644 --- a/src/REPLICA/fix_hyper_local.h +++ b/src/REPLICA/fix_hyper_local.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(hyper/local,FixHyperLocal) +FixStyle(hyper/local,FixHyperLocal); // clang-format on #else diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h index 0d0ea2bf2d..8ccfc1dec0 100644 --- a/src/REPLICA/fix_neb.h +++ b/src/REPLICA/fix_neb.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(neb,FixNEB) +FixStyle(neb,FixNEB); // clang-format on #else diff --git a/src/REPLICA/hyper.h b/src/REPLICA/hyper.h index 64fcdd3fb9..459a266797 100644 --- a/src/REPLICA/hyper.h +++ b/src/REPLICA/hyper.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(hyper,Hyper) +CommandStyle(hyper,Hyper); // clang-format on #else diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 1a214ef1d7..11daf45e51 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(neb,NEB) +CommandStyle(neb,NEB); // clang-format on #else diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h index e2754501ed..30d4076430 100644 --- a/src/REPLICA/prd.h +++ b/src/REPLICA/prd.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(prd,PRD) +CommandStyle(prd,PRD); // clang-format on #else diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h index bd51075ca5..7587d0c195 100644 --- a/src/REPLICA/tad.h +++ b/src/REPLICA/tad.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(tad,TAD) +CommandStyle(tad,TAD); // clang-format on #else diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h index 38271c2113..e75387448b 100644 --- a/src/REPLICA/temper.h +++ b/src/REPLICA/temper.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(temper,Temper) +CommandStyle(temper,Temper); // clang-format on #else diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 11c464b22c..9f4ccd6576 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -13,7 +13,7 @@ #ifdef INTEGRATE_CLASS // clang-format off -IntegrateStyle(verlet/split,VerletSplit) +IntegrateStyle(verlet/split,VerletSplit); // clang-format on #else diff --git a/src/RIGID/compute_erotate_rigid.h b/src/RIGID/compute_erotate_rigid.h index 13dcd833c7..0d18db054e 100644 --- a/src/RIGID/compute_erotate_rigid.h +++ b/src/RIGID/compute_erotate_rigid.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(erotate/rigid,ComputeERotateRigid) +ComputeStyle(erotate/rigid,ComputeERotateRigid); // clang-format on #else diff --git a/src/RIGID/compute_ke_rigid.h b/src/RIGID/compute_ke_rigid.h index a501585cd2..6940628082 100644 --- a/src/RIGID/compute_ke_rigid.h +++ b/src/RIGID/compute_ke_rigid.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(ke/rigid,ComputeKERigid) +ComputeStyle(ke/rigid,ComputeKERigid); // clang-format on #else diff --git a/src/RIGID/compute_rigid_local.h b/src/RIGID/compute_rigid_local.h index 185acfd1c4..73903d8945 100644 --- a/src/RIGID/compute_rigid_local.h +++ b/src/RIGID/compute_rigid_local.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(rigid/local,ComputeRigidLocal) +ComputeStyle(rigid/local,ComputeRigidLocal); // clang-format on #else diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h index 1dc448a4ce..056b5a4342 100644 --- a/src/RIGID/fix_ehex.h +++ b/src/RIGID/fix_ehex.h @@ -14,7 +14,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ehex,FixEHEX) +FixStyle(ehex,FixEHEX); // clang-format on #else diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h index 6b97660d91..0c9216304d 100644 --- a/src/RIGID/fix_rattle.h +++ b/src/RIGID/fix_rattle.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rattle,FixRattle) +FixStyle(rattle,FixRattle); // clang-format on #else diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index f75d1ecabd..7433e760b7 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid,FixRigid) +FixStyle(rigid,FixRigid); // clang-format on #else diff --git a/src/RIGID/fix_rigid_nph.h b/src/RIGID/fix_rigid_nph.h index b512b4082e..7548674aae 100644 --- a/src/RIGID/fix_rigid_nph.h +++ b/src/RIGID/fix_rigid_nph.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/nph,FixRigidNPH) +FixStyle(rigid/nph,FixRigidNPH); // clang-format on #else diff --git a/src/RIGID/fix_rigid_nph_small.h b/src/RIGID/fix_rigid_nph_small.h index eeeb8d7fb4..d24017fe8a 100644 --- a/src/RIGID/fix_rigid_nph_small.h +++ b/src/RIGID/fix_rigid_nph_small.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/nph/small,FixRigidNPHSmall) +FixStyle(rigid/nph/small,FixRigidNPHSmall); // clang-format on #else diff --git a/src/RIGID/fix_rigid_npt.h b/src/RIGID/fix_rigid_npt.h index 61f32c6b34..e03f07cf93 100644 --- a/src/RIGID/fix_rigid_npt.h +++ b/src/RIGID/fix_rigid_npt.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/npt,FixRigidNPT) +FixStyle(rigid/npt,FixRigidNPT); // clang-format on #else diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h index d756e98cd4..b295d5e67f 100644 --- a/src/RIGID/fix_rigid_npt_small.h +++ b/src/RIGID/fix_rigid_npt_small.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/npt/small,FixRigidNPTSmall) +FixStyle(rigid/npt/small,FixRigidNPTSmall); // clang-format on #else diff --git a/src/RIGID/fix_rigid_nve.h b/src/RIGID/fix_rigid_nve.h index c3256b4517..1a46ef3b00 100644 --- a/src/RIGID/fix_rigid_nve.h +++ b/src/RIGID/fix_rigid_nve.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/nve,FixRigidNVE) +FixStyle(rigid/nve,FixRigidNVE); // clang-format on #else diff --git a/src/RIGID/fix_rigid_nve_small.h b/src/RIGID/fix_rigid_nve_small.h index cfbc1c83fb..0b02f60aaf 100644 --- a/src/RIGID/fix_rigid_nve_small.h +++ b/src/RIGID/fix_rigid_nve_small.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/nve/small,FixRigidNVESmall) +FixStyle(rigid/nve/small,FixRigidNVESmall); // clang-format on #else diff --git a/src/RIGID/fix_rigid_nvt.h b/src/RIGID/fix_rigid_nvt.h index 5d3f597bd0..548ef7a9d4 100644 --- a/src/RIGID/fix_rigid_nvt.h +++ b/src/RIGID/fix_rigid_nvt.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/nvt,FixRigidNVT) +FixStyle(rigid/nvt,FixRigidNVT); // clang-format on #else diff --git a/src/RIGID/fix_rigid_nvt_small.h b/src/RIGID/fix_rigid_nvt_small.h index c5088ad5f3..556de6689a 100644 --- a/src/RIGID/fix_rigid_nvt_small.h +++ b/src/RIGID/fix_rigid_nvt_small.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/nvt/small,FixRigidNVTSmall) +FixStyle(rigid/nvt/small,FixRigidNVTSmall); // clang-format on #else diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index 03fb7134ad..8a6df29d55 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/small,FixRigidSmall) +FixStyle(rigid/small,FixRigidSmall); // clang-format on #else diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index 82b9cb33fe..f5c1bf11e9 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(shake,FixShake) +FixStyle(shake,FixShake); // clang-format on #else diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index 2afd51bfb0..d4022d8ca1 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(append/atoms,FixAppendAtoms) +FixStyle(append/atoms,FixAppendAtoms); // clang-format on #else diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h index b7f2e63632..4e99813754 100644 --- a/src/SHOCK/fix_msst.h +++ b/src/SHOCK/fix_msst.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(msst,FixMSST) +FixStyle(msst,FixMSST); // clang-format on #else diff --git a/src/SHOCK/fix_nphug.h b/src/SHOCK/fix_nphug.h index c030601093..d0679678be 100644 --- a/src/SHOCK/fix_nphug.h +++ b/src/SHOCK/fix_nphug.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nphug,FixNPHug) +FixStyle(nphug,FixNPHug); // clang-format on #else diff --git a/src/SHOCK/fix_wall_piston.h b/src/SHOCK/fix_wall_piston.h index 1953f0076d..63e7a5c8d5 100644 --- a/src/SHOCK/fix_wall_piston.h +++ b/src/SHOCK/fix_wall_piston.h @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/piston,FixWallPiston) +FixStyle(wall/piston,FixWallPiston); // clang-format on #else diff --git a/src/SNAP/compute_sna_atom.h b/src/SNAP/compute_sna_atom.h index d5342068be..0a9953b2f0 100644 --- a/src/SNAP/compute_sna_atom.h +++ b/src/SNAP/compute_sna_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(sna/atom,ComputeSNAAtom) +ComputeStyle(sna/atom,ComputeSNAAtom); // clang-format on #else diff --git a/src/SNAP/compute_snad_atom.h b/src/SNAP/compute_snad_atom.h index e78abedf8f..8d448b613a 100644 --- a/src/SNAP/compute_snad_atom.h +++ b/src/SNAP/compute_snad_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(snad/atom,ComputeSNADAtom) +ComputeStyle(snad/atom,ComputeSNADAtom); // clang-format on #else diff --git a/src/SNAP/compute_snap.h b/src/SNAP/compute_snap.h index 9cc0b4409a..a7230f272a 100644 --- a/src/SNAP/compute_snap.h +++ b/src/SNAP/compute_snap.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(snap,ComputeSnap) +ComputeStyle(snap,ComputeSnap); // clang-format on #else diff --git a/src/SNAP/compute_snav_atom.h b/src/SNAP/compute_snav_atom.h index 4b5dea191f..acd13d36e4 100644 --- a/src/SNAP/compute_snav_atom.h +++ b/src/SNAP/compute_snav_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(snav/atom,ComputeSNAVAtom) +ComputeStyle(snav/atom,ComputeSNAVAtom); // clang-format on #else diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h index af33606fbe..facb75868d 100644 --- a/src/SNAP/pair_snap.h +++ b/src/SNAP/pair_snap.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(snap,PairSNAP) +PairStyle(snap,PairSNAP); // clang-format on #else diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index c85a24c66f..305ac737e1 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(spin,AtomVecSpin) +AtomStyle(spin,AtomVecSpin); // clang-format on #else diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index 422b7dfd4c..4127314ca1 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(spin,ComputeSpin) +ComputeStyle(spin,ComputeSpin); // clang-format on #else diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 3cc28af879..91e27c9ed7 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(langevin/spin,FixLangevinSpin) +FixStyle(langevin/spin,FixLangevinSpin); // clang-format on #else diff --git a/src/SPIN/fix_neb_spin.h b/src/SPIN/fix_neb_spin.h index 86fb01cb2b..05820510c7 100644 --- a/src/SPIN/fix_neb_spin.h +++ b/src/SPIN/fix_neb_spin.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(neb/spin,FixNEBSpin) +FixStyle(neb/spin,FixNEBSpin); // clang-format on #else diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 1f67bb0447..95995f1f6a 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/spin,FixNVESpin) +FixStyle(nve/spin,FixNVESpin); // clang-format on #else diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index c55f16ae54..92168b1745 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(precession/spin,FixPrecessionSpin) +FixStyle(precession/spin,FixPrecessionSpin); // clang-format on #else diff --git a/src/SPIN/fix_setforce_spin.h b/src/SPIN/fix_setforce_spin.h index f91ffd6c00..f1aaddeae2 100644 --- a/src/SPIN/fix_setforce_spin.h +++ b/src/SPIN/fix_setforce_spin.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(setforce/spin,FixSetForceSpin) +FixStyle(setforce/spin,FixSetForceSpin); // clang-format on #else diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h index 8a6c26df05..a31aa8712d 100644 --- a/src/SPIN/min_spin.h +++ b/src/SPIN/min_spin.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS // clang-format off -MinimizeStyle(spin,MinSpin) +MinimizeStyle(spin,MinSpin); // clang-format on #else diff --git a/src/SPIN/min_spin_cg.h b/src/SPIN/min_spin_cg.h index 631d7b5a6b..41b3cd655b 100644 --- a/src/SPIN/min_spin_cg.h +++ b/src/SPIN/min_spin_cg.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS // clang-format off -MinimizeStyle(spin/cg, MinSpinCG) +MinimizeStyle(spin/cg, MinSpinCG); // clang-format on #else diff --git a/src/SPIN/min_spin_lbfgs.h b/src/SPIN/min_spin_lbfgs.h index 11df86b10a..9274c750fe 100644 --- a/src/SPIN/min_spin_lbfgs.h +++ b/src/SPIN/min_spin_lbfgs.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS // clang-format off -MinimizeStyle(spin/lbfgs, MinSpinLBFGS) +MinimizeStyle(spin/lbfgs, MinSpinLBFGS); // clang-format on #else diff --git a/src/SPIN/neb_spin.h b/src/SPIN/neb_spin.h index 5d4c15ddf8..892593bc26 100644 --- a/src/SPIN/neb_spin.h +++ b/src/SPIN/neb_spin.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(neb/spin,NEBSpin) +CommandStyle(neb/spin,NEBSpin); // clang-format on #else diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h index b8e4662eb4..9c793bb63c 100644 --- a/src/SPIN/pair_spin_dipole_cut.h +++ b/src/SPIN/pair_spin_dipole_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(spin/dipole/cut,PairSpinDipoleCut) +PairStyle(spin/dipole/cut,PairSpinDipoleCut); // clang-format on #else diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h index 0e3bcfe0a8..588720ba64 100644 --- a/src/SPIN/pair_spin_dipole_long.h +++ b/src/SPIN/pair_spin_dipole_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(spin/dipole/long,PairSpinDipoleLong) +PairStyle(spin/dipole/long,PairSpinDipoleLong); // clang-format on #else diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index 5af3c4a1e7..67b49a68a3 100644 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(spin/dmi,PairSpinDmi) +PairStyle(spin/dmi,PairSpinDmi); // clang-format on #else diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index ad378a0a07..04461bdd35 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(spin/exchange,PairSpinExchange) +PairStyle(spin/exchange,PairSpinExchange); // clang-format on #else diff --git a/src/SPIN/pair_spin_exchange_biquadratic.h b/src/SPIN/pair_spin_exchange_biquadratic.h index 1d87642f87..19079c726b 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.h +++ b/src/SPIN/pair_spin_exchange_biquadratic.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(spin/exchange/biquadratic,PairSpinExchangeBiquadratic) +PairStyle(spin/exchange/biquadratic,PairSpinExchangeBiquadratic); // clang-format on #else diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index 2577c2482c..e79261ad56 100644 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(spin/magelec,PairSpinMagelec) +PairStyle(spin/magelec,PairSpinMagelec); // clang-format on #else diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index 14ea843b52..fa0d885c88 100644 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(spin/neel,PairSpinNeel) +PairStyle(spin/neel,PairSpinNeel); // clang-format on #else diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h index 0ab350cd91..c1c37fd79d 100644 --- a/src/SRD/fix_srd.h +++ b/src/SRD/fix_srd.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(srd,FixSRD) +FixStyle(srd,FixSRD); // clang-format on #else diff --git a/src/SRD/fix_wall_srd.h b/src/SRD/fix_wall_srd.h index e6c4151ed4..8aa2cf925d 100644 --- a/src/SRD/fix_wall_srd.h +++ b/src/SRD/fix_wall_srd.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/srd,FixWallSRD) +FixStyle(wall/srd,FixWallSRD); // clang-format on #else diff --git a/src/USER-ADIOS/dump_atom_adios.h b/src/USER-ADIOS/dump_atom_adios.h index 40ef386dc6..d50f116d37 100644 --- a/src/USER-ADIOS/dump_atom_adios.h +++ b/src/USER-ADIOS/dump_atom_adios.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(atom/adios, DumpAtomADIOS) +DumpStyle(atom/adios, DumpAtomADIOS); // clang-format on #else diff --git a/src/USER-ADIOS/dump_custom_adios.h b/src/USER-ADIOS/dump_custom_adios.h index 6a2a2b84b2..0693db234e 100644 --- a/src/USER-ADIOS/dump_custom_adios.h +++ b/src/USER-ADIOS/dump_custom_adios.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(custom/adios, DumpCustomADIOS) +DumpStyle(custom/adios, DumpCustomADIOS); // clang-format on #else diff --git a/src/USER-ADIOS/reader_adios.h b/src/USER-ADIOS/reader_adios.h index 3b59600896..a018bcefce 100644 --- a/src/USER-ADIOS/reader_adios.h +++ b/src/USER-ADIOS/reader_adios.h @@ -15,7 +15,7 @@ #ifdef READER_CLASS // clang-format off -ReaderStyle(adios, ReaderADIOS) +ReaderStyle(adios, ReaderADIOS); // clang-format on #else diff --git a/src/USER-ATC/fix_atc.h b/src/USER-ATC/fix_atc.h index 6291af9e79..329fec28cf 100644 --- a/src/USER-ATC/fix_atc.h +++ b/src/USER-ATC/fix_atc.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(atc,FixATC) +FixStyle(atc,FixATC); // clang-format on #else diff --git a/src/USER-AWPMD/atom_vec_wavepacket.h b/src/USER-AWPMD/atom_vec_wavepacket.h index 4ef2785587..edc97f2d6b 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.h +++ b/src/USER-AWPMD/atom_vec_wavepacket.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(wavepacket,AtomVecWavepacket) +AtomStyle(wavepacket,AtomVecWavepacket); // clang-format on #else diff --git a/src/USER-AWPMD/fix_nve_awpmd.h b/src/USER-AWPMD/fix_nve_awpmd.h index 7259a17248..5824d52ba1 100644 --- a/src/USER-AWPMD/fix_nve_awpmd.h +++ b/src/USER-AWPMD/fix_nve_awpmd.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/awpmd,FixNVEAwpmd) +FixStyle(nve/awpmd,FixNVEAwpmd); // clang-format on #else diff --git a/src/USER-AWPMD/pair_awpmd_cut.h b/src/USER-AWPMD/pair_awpmd_cut.h index 6e6865f449..3cb2f6a803 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.h +++ b/src/USER-AWPMD/pair_awpmd_cut.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(awpmd/cut,PairAWPMDCut) +PairStyle(awpmd/cut,PairAWPMDCut); // clang-format on #else diff --git a/src/USER-BOCS/compute_pressure_bocs.h b/src/USER-BOCS/compute_pressure_bocs.h index deccae7da9..961eab52d5 100644 --- a/src/USER-BOCS/compute_pressure_bocs.h +++ b/src/USER-BOCS/compute_pressure_bocs.h @@ -16,7 +16,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(PRESSURE/BOCS,ComputePressureBocs) +ComputeStyle(PRESSURE/BOCS,ComputePressureBocs); // clang-format on #else diff --git a/src/USER-BOCS/fix_bocs.h b/src/USER-BOCS/fix_bocs.h index 6b23ec816a..af9024617b 100644 --- a/src/USER-BOCS/fix_bocs.h +++ b/src/USER-BOCS/fix_bocs.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(bocs,FixBocs) +FixStyle(bocs,FixBocs); // clang-format on #else diff --git a/src/USER-CGDNA/bond_oxdna2_fene.h b/src/USER-CGDNA/bond_oxdna2_fene.h index 1f70080492..da48b5d8bb 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.h +++ b/src/USER-CGDNA/bond_oxdna2_fene.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(oxdna2/fene,BondOxdna2Fene) +BondStyle(oxdna2/fene,BondOxdna2Fene); // clang-format on #else diff --git a/src/USER-CGDNA/bond_oxdna_fene.h b/src/USER-CGDNA/bond_oxdna_fene.h index 632c03c83f..76513ddc45 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.h +++ b/src/USER-CGDNA/bond_oxdna_fene.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(oxdna/fene,BondOxdnaFene) +BondStyle(oxdna/fene,BondOxdnaFene); // clang-format on #else diff --git a/src/USER-CGDNA/bond_oxrna2_fene.h b/src/USER-CGDNA/bond_oxrna2_fene.h index ecdcaf7a15..a3f2c97854 100644 --- a/src/USER-CGDNA/bond_oxrna2_fene.h +++ b/src/USER-CGDNA/bond_oxrna2_fene.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(oxrna2/fene,BondOxrna2Fene) +BondStyle(oxrna2/fene,BondOxrna2Fene); // clang-format on #else diff --git a/src/USER-CGDNA/fix_nve_dot.h b/src/USER-CGDNA/fix_nve_dot.h index dfbc507e6a..6b7c4c9f06 100644 --- a/src/USER-CGDNA/fix_nve_dot.h +++ b/src/USER-CGDNA/fix_nve_dot.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/dot,FixNVEDot) +FixStyle(nve/dot,FixNVEDot); // clang-format on #else diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.h b/src/USER-CGDNA/fix_nve_dotc_langevin.h index 7e4f81cb8c..7355b1f944 100644 --- a/src/USER-CGDNA/fix_nve_dotc_langevin.h +++ b/src/USER-CGDNA/fix_nve_dotc_langevin.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/dotc/langevin,FixNVEDotcLangevin) +FixStyle(nve/dotc/langevin,FixNVEDotcLangevin); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.h b/src/USER-CGDNA/pair_oxdna2_coaxstk.h index 3f78c4c1dd..22ff5907d2 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxdna2/coaxstk,PairOxdna2Coaxstk) +PairStyle(oxdna2/coaxstk,PairOxdna2Coaxstk); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxdna2_dh.h b/src/USER-CGDNA/pair_oxdna2_dh.h index 3b479e4070..c6097e7ed7 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.h +++ b/src/USER-CGDNA/pair_oxdna2_dh.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxdna2/dh,PairOxdna2Dh) +PairStyle(oxdna2/dh,PairOxdna2Dh); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxdna2_excv.h b/src/USER-CGDNA/pair_oxdna2_excv.h index d64a4bf1f9..f4da0abade 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.h +++ b/src/USER-CGDNA/pair_oxdna2_excv.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxdna2/excv,PairOxdna2Excv) +PairStyle(oxdna2/excv,PairOxdna2Excv); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.h b/src/USER-CGDNA/pair_oxdna_coaxstk.h index 017d280cca..49c2647e04 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.h @@ -13,8 +13,8 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxdna/coaxstk,PairOxdnaCoaxstk) -PairStyle(oxrna2/coaxstk,PairOxdnaCoaxstk) +PairStyle(oxdna/coaxstk,PairOxdnaCoaxstk); +PairStyle(oxrna2/coaxstk,PairOxdnaCoaxstk); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h index c3ca32cb68..c26e61407a 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.h +++ b/src/USER-CGDNA/pair_oxdna_excv.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxdna/excv,PairOxdnaExcv) +PairStyle(oxdna/excv,PairOxdnaExcv); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxdna_hbond.h b/src/USER-CGDNA/pair_oxdna_hbond.h index 78f7953acf..60b465f498 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.h +++ b/src/USER-CGDNA/pair_oxdna_hbond.h @@ -13,8 +13,8 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxdna/hbond,PairOxdnaHbond) -PairStyle(oxdna2/hbond,PairOxdnaHbond) +PairStyle(oxdna/hbond,PairOxdnaHbond); +PairStyle(oxdna2/hbond,PairOxdnaHbond); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h index 51815f162c..b339f79140 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.h +++ b/src/USER-CGDNA/pair_oxdna_stk.h @@ -13,8 +13,8 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxdna/stk,PairOxdnaStk) -PairStyle(oxdna2/stk,PairOxdnaStk) +PairStyle(oxdna/stk,PairOxdnaStk); +PairStyle(oxdna2/stk,PairOxdnaStk); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxdna_xstk.h b/src/USER-CGDNA/pair_oxdna_xstk.h index 7cccd3cf91..c45afa2f6c 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.h +++ b/src/USER-CGDNA/pair_oxdna_xstk.h @@ -13,8 +13,8 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxdna/xstk,PairOxdnaXstk) -PairStyle(oxdna2/xstk,PairOxdnaXstk) +PairStyle(oxdna/xstk,PairOxdnaXstk); +PairStyle(oxdna2/xstk,PairOxdnaXstk); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxrna2_dh.h b/src/USER-CGDNA/pair_oxrna2_dh.h index b077a98c1c..e9c734211f 100644 --- a/src/USER-CGDNA/pair_oxrna2_dh.h +++ b/src/USER-CGDNA/pair_oxrna2_dh.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxrna2/dh,PairOxrna2Dh) +PairStyle(oxrna2/dh,PairOxrna2Dh); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxrna2_excv.h b/src/USER-CGDNA/pair_oxrna2_excv.h index e5a559623f..f8434fcced 100644 --- a/src/USER-CGDNA/pair_oxrna2_excv.h +++ b/src/USER-CGDNA/pair_oxrna2_excv.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxrna2/excv,PairOxrna2Excv) +PairStyle(oxrna2/excv,PairOxrna2Excv); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.h b/src/USER-CGDNA/pair_oxrna2_hbond.h index 2457b552db..62832f2d61 100644 --- a/src/USER-CGDNA/pair_oxrna2_hbond.h +++ b/src/USER-CGDNA/pair_oxrna2_hbond.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxrna2/hbond,PairOxrna2Hbond) +PairStyle(oxrna2/hbond,PairOxrna2Hbond); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxrna2_stk.h b/src/USER-CGDNA/pair_oxrna2_stk.h index 9e8aaa3a13..8471fd9ca2 100644 --- a/src/USER-CGDNA/pair_oxrna2_stk.h +++ b/src/USER-CGDNA/pair_oxrna2_stk.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxrna2/stk,PairOxrna2Stk) +PairStyle(oxrna2/stk,PairOxrna2Stk); // clang-format on #else diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.h b/src/USER-CGDNA/pair_oxrna2_xstk.h index ee5b63d1ec..6c1b0aca29 100644 --- a/src/USER-CGDNA/pair_oxrna2_xstk.h +++ b/src/USER-CGDNA/pair_oxrna2_xstk.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(oxrna2/xstk,PairOxrna2Xstk) +PairStyle(oxrna2/xstk,PairOxrna2Xstk); // clang-format on #else diff --git a/src/USER-CGSDK/angle_sdk.h b/src/USER-CGSDK/angle_sdk.h index 5eb49bba5e..622351e680 100644 --- a/src/USER-CGSDK/angle_sdk.h +++ b/src/USER-CGSDK/angle_sdk.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(sdk,AngleSDK) +AngleStyle(sdk,AngleSDK); // clang-format on #else diff --git a/src/USER-CGSDK/pair_lj_sdk.h b/src/USER-CGSDK/pair_lj_sdk.h index 228d3a083e..3431da1a07 100644 --- a/src/USER-CGSDK/pair_lj_sdk.h +++ b/src/USER-CGSDK/pair_lj_sdk.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk,PairLJSDK) +PairStyle(lj/sdk,PairLJSDK); // clang-format on #else diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.h b/src/USER-CGSDK/pair_lj_sdk_coul_long.h index fe562cf541..083fcdb218 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_long.h +++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/coul/long,PairLJSDKCoulLong) +PairStyle(lj/sdk/coul/long,PairLJSDKCoulLong); // clang-format on #else diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.h b/src/USER-CGSDK/pair_lj_sdk_coul_msm.h index 0f00c5d1ab..e42878d9a3 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.h +++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/coul/msm,PairLJSDKCoulMSM) +PairStyle(lj/sdk/coul/msm,PairLJSDKCoulMSM); // clang-format on #else diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h index 5685301d4d..38a05a5ada 100644 --- a/src/USER-COLVARS/fix_colvars.h +++ b/src/USER-COLVARS/fix_colvars.h @@ -26,7 +26,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(colvars,FixColvars) +FixStyle(colvars,FixColvars); // clang-format on #else diff --git a/src/USER-COLVARS/group_ndx.h b/src/USER-COLVARS/group_ndx.h index f438f2c41e..520e57d0d5 100644 --- a/src/USER-COLVARS/group_ndx.h +++ b/src/USER-COLVARS/group_ndx.h @@ -15,7 +15,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(group2ndx,Group2Ndx) +CommandStyle(group2ndx,Group2Ndx); // clang-format on #else diff --git a/src/USER-COLVARS/ndx_group.h b/src/USER-COLVARS/ndx_group.h index 541481d129..ab4fbf9fd2 100644 --- a/src/USER-COLVARS/ndx_group.h +++ b/src/USER-COLVARS/ndx_group.h @@ -15,7 +15,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(ndx2group,Ndx2Group) +CommandStyle(ndx2group,Ndx2Group); // clang-format on #else diff --git a/src/USER-DIFFRACTION/compute_saed.h b/src/USER-DIFFRACTION/compute_saed.h index 1e2825fe83..3d93c24384 100644 --- a/src/USER-DIFFRACTION/compute_saed.h +++ b/src/USER-DIFFRACTION/compute_saed.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(saed,ComputeSAED) +ComputeStyle(saed,ComputeSAED); // clang-format on #else diff --git a/src/USER-DIFFRACTION/compute_xrd.h b/src/USER-DIFFRACTION/compute_xrd.h index 602d0957e2..8d1c113adf 100644 --- a/src/USER-DIFFRACTION/compute_xrd.h +++ b/src/USER-DIFFRACTION/compute_xrd.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(xrd,ComputeXRD) +ComputeStyle(xrd,ComputeXRD); // clang-format on #else diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.h b/src/USER-DIFFRACTION/fix_saed_vtk.h index 1d03ae962a..8ff00bf547 100644 --- a/src/USER-DIFFRACTION/fix_saed_vtk.h +++ b/src/USER-DIFFRACTION/fix_saed_vtk.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(saed/vtk,FixSAEDVTK) +FixStyle(saed/vtk,FixSAEDVTK); // clang-format on #else diff --git a/src/USER-DPD/atom_vec_dpd.h b/src/USER-DPD/atom_vec_dpd.h index ca4bf0bcaa..4d4ab2693c 100644 --- a/src/USER-DPD/atom_vec_dpd.h +++ b/src/USER-DPD/atom_vec_dpd.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(dpd,AtomVecDPD) +AtomStyle(dpd,AtomVecDPD); // clang-format on #else diff --git a/src/USER-DPD/compute_dpd.h b/src/USER-DPD/compute_dpd.h index 1d826be47b..830b17cd66 100644 --- a/src/USER-DPD/compute_dpd.h +++ b/src/USER-DPD/compute_dpd.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(dpd,ComputeDpd) +ComputeStyle(dpd,ComputeDpd); // clang-format on #else diff --git a/src/USER-DPD/compute_dpd_atom.h b/src/USER-DPD/compute_dpd_atom.h index c2da06b2ab..b24333968c 100644 --- a/src/USER-DPD/compute_dpd_atom.h +++ b/src/USER-DPD/compute_dpd_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(dpd/atom,ComputeDpdAtom) +ComputeStyle(dpd/atom,ComputeDpdAtom); // clang-format on #else diff --git a/src/USER-DPD/fix_dpd_energy.h b/src/USER-DPD/fix_dpd_energy.h index 9bf9f822d9..7288a2f7e1 100644 --- a/src/USER-DPD/fix_dpd_energy.h +++ b/src/USER-DPD/fix_dpd_energy.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(dpd/energy,FixDPDenergy) +FixStyle(dpd/energy,FixDPDenergy); // clang-format on #else diff --git a/src/USER-DPD/fix_eos_cv.h b/src/USER-DPD/fix_eos_cv.h index da9fa88f62..8d69dbda15 100644 --- a/src/USER-DPD/fix_eos_cv.h +++ b/src/USER-DPD/fix_eos_cv.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(eos/cv,FixEOScv) +FixStyle(eos/cv,FixEOScv); // clang-format on #else diff --git a/src/USER-DPD/fix_eos_table.h b/src/USER-DPD/fix_eos_table.h index 4839a8cb79..d9a99d8770 100644 --- a/src/USER-DPD/fix_eos_table.h +++ b/src/USER-DPD/fix_eos_table.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(eos/table,FixEOStable) +FixStyle(eos/table,FixEOStable); // clang-format on #else diff --git a/src/USER-DPD/fix_eos_table_rx.h b/src/USER-DPD/fix_eos_table_rx.h index 34af1fe615..caa30fd6b8 100644 --- a/src/USER-DPD/fix_eos_table_rx.h +++ b/src/USER-DPD/fix_eos_table_rx.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(eos/table/rx,FixEOStableRX) +FixStyle(eos/table/rx,FixEOStableRX); // clang-format on #else diff --git a/src/USER-DPD/fix_rx.h b/src/USER-DPD/fix_rx.h index b8fe6c4b6a..4d04cbe030 100644 --- a/src/USER-DPD/fix_rx.h +++ b/src/USER-DPD/fix_rx.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rx,FixRX) +FixStyle(rx,FixRX); // clang-format on #else diff --git a/src/USER-DPD/fix_shardlow.h b/src/USER-DPD/fix_shardlow.h index 49ae626edf..df9bc2bd95 100644 --- a/src/USER-DPD/fix_shardlow.h +++ b/src/USER-DPD/fix_shardlow.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(shardlow,FixShardlow) +FixStyle(shardlow,FixShardlow); // clang-format on #else diff --git a/src/USER-DPD/pair_dpd_fdt.h b/src/USER-DPD/pair_dpd_fdt.h index 29f8b82b34..a2e60806bf 100644 --- a/src/USER-DPD/pair_dpd_fdt.h +++ b/src/USER-DPD/pair_dpd_fdt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/fdt,PairDPDfdt) +PairStyle(dpd/fdt,PairDPDfdt); // clang-format on #else diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index f0a3a0910c..8b48dd5323 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/fdt/energy,PairDPDfdtEnergy) +PairStyle(dpd/fdt/energy,PairDPDfdtEnergy); // clang-format on #else diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index ec967be8c1..e0b99716e0 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(exp6/rx,PairExp6rx) +PairStyle(exp6/rx,PairExp6rx); // clang-format on #else diff --git a/src/USER-DPD/pair_multi_lucy.h b/src/USER-DPD/pair_multi_lucy.h index 170c9b608c..92fff5e50a 100644 --- a/src/USER-DPD/pair_multi_lucy.h +++ b/src/USER-DPD/pair_multi_lucy.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(multi/lucy,PairMultiLucy) +PairStyle(multi/lucy,PairMultiLucy); // clang-format on #else diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index eb5d4cfcb4..8d2a01f100 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(multi/lucy/rx,PairMultiLucyRX) +PairStyle(multi/lucy/rx,PairMultiLucyRX); // clang-format on #else diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index a9684500d5..ce9e8693e2 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(table/rx,PairTableRX) +PairStyle(table/rx,PairTableRX); // clang-format on #else diff --git a/src/USER-DRUDE/compute_temp_drude.h b/src/USER-DRUDE/compute_temp_drude.h index 79288e58ba..2248733544 100644 --- a/src/USER-DRUDE/compute_temp_drude.h +++ b/src/USER-DRUDE/compute_temp_drude.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/drude,ComputeTempDrude) +ComputeStyle(temp/drude,ComputeTempDrude); // clang-format on #else diff --git a/src/USER-DRUDE/fix_drude.h b/src/USER-DRUDE/fix_drude.h index 38531b85b3..d12d6a3c28 100644 --- a/src/USER-DRUDE/fix_drude.h +++ b/src/USER-DRUDE/fix_drude.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(drude,FixDrude) +FixStyle(drude,FixDrude); // clang-format on #else diff --git a/src/USER-DRUDE/fix_drude_transform.h b/src/USER-DRUDE/fix_drude_transform.h index 3b2d767df1..02c5138f38 100644 --- a/src/USER-DRUDE/fix_drude_transform.h +++ b/src/USER-DRUDE/fix_drude_transform.h @@ -13,8 +13,8 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(drude/transform/direct,FixDrudeTransform) -FixStyle(drude/transform/inverse,FixDrudeTransform) +FixStyle(drude/transform/direct,FixDrudeTransform); +FixStyle(drude/transform/inverse,FixDrudeTransform); // clang-format on #else diff --git a/src/USER-DRUDE/fix_langevin_drude.h b/src/USER-DRUDE/fix_langevin_drude.h index 35f1f3689a..de1e92a269 100644 --- a/src/USER-DRUDE/fix_langevin_drude.h +++ b/src/USER-DRUDE/fix_langevin_drude.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(langevin/drude,FixLangevinDrude) +FixStyle(langevin/drude,FixLangevinDrude); // clang-format on #else diff --git a/src/USER-DRUDE/fix_tgnpt_drude.h b/src/USER-DRUDE/fix_tgnpt_drude.h index 9f3821bf18..d5cf64cf79 100644 --- a/src/USER-DRUDE/fix_tgnpt_drude.h +++ b/src/USER-DRUDE/fix_tgnpt_drude.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(tgnpt/drude,FixTGNPTDrude) +FixStyle(tgnpt/drude,FixTGNPTDrude); // clang-format on #else diff --git a/src/USER-DRUDE/fix_tgnvt_drude.h b/src/USER-DRUDE/fix_tgnvt_drude.h index 7e0837804f..ab372570fa 100644 --- a/src/USER-DRUDE/fix_tgnvt_drude.h +++ b/src/USER-DRUDE/fix_tgnvt_drude.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(tgnvt/drude,FixTGNVTDrude) +FixStyle(tgnvt/drude,FixTGNVTDrude); // clang-format on #else diff --git a/src/USER-DRUDE/pair_coul_tt.h b/src/USER-DRUDE/pair_coul_tt.h index 01469668d6..4e235109f5 100644 --- a/src/USER-DRUDE/pair_coul_tt.h +++ b/src/USER-DRUDE/pair_coul_tt.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/tt,PairCoulTT) +PairStyle(coul/tt,PairCoulTT); // clang-format on #else diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.h b/src/USER-DRUDE/pair_lj_cut_thole_long.h index f747abd507..43c3a3378f 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.h +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/thole/long,PairLJCutTholeLong) +PairStyle(lj/cut/thole/long,PairLJCutTholeLong); // clang-format on #else diff --git a/src/USER-DRUDE/pair_thole.h b/src/USER-DRUDE/pair_thole.h index bebbe9b744..01699a0218 100644 --- a/src/USER-DRUDE/pair_thole.h +++ b/src/USER-DRUDE/pair_thole.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(thole,PairThole) +PairStyle(thole,PairThole); // clang-format on #else diff --git a/src/USER-EFF/atom_vec_electron.h b/src/USER-EFF/atom_vec_electron.h index 69f9c0c046..6a445d8774 100644 --- a/src/USER-EFF/atom_vec_electron.h +++ b/src/USER-EFF/atom_vec_electron.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(electron,AtomVecElectron) +AtomStyle(electron,AtomVecElectron); // clang-format on #else diff --git a/src/USER-EFF/compute_ke_atom_eff.h b/src/USER-EFF/compute_ke_atom_eff.h index 846abfcfb5..d2285e0c64 100644 --- a/src/USER-EFF/compute_ke_atom_eff.h +++ b/src/USER-EFF/compute_ke_atom_eff.h @@ -14,7 +14,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(ke/atom/eff,ComputeKEAtomEff) +ComputeStyle(ke/atom/eff,ComputeKEAtomEff); // clang-format on #else diff --git a/src/USER-EFF/compute_ke_eff.h b/src/USER-EFF/compute_ke_eff.h index 0a99f3c375..bd001a08d1 100644 --- a/src/USER-EFF/compute_ke_eff.h +++ b/src/USER-EFF/compute_ke_eff.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(ke/eff,ComputeKEEff) +ComputeStyle(ke/eff,ComputeKEEff); // clang-format on #else diff --git a/src/USER-EFF/compute_temp_deform_eff.h b/src/USER-EFF/compute_temp_deform_eff.h index e32b3f2af2..1f8db39a6f 100644 --- a/src/USER-EFF/compute_temp_deform_eff.h +++ b/src/USER-EFF/compute_temp_deform_eff.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/deform/eff,ComputeTempDeformEff) +ComputeStyle(temp/deform/eff,ComputeTempDeformEff); // clang-format on #else diff --git a/src/USER-EFF/compute_temp_eff.h b/src/USER-EFF/compute_temp_eff.h index 13531ecfa5..9b8d98b468 100644 --- a/src/USER-EFF/compute_temp_eff.h +++ b/src/USER-EFF/compute_temp_eff.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/eff,ComputeTempEff) +ComputeStyle(temp/eff,ComputeTempEff); // clang-format on #else diff --git a/src/USER-EFF/compute_temp_region_eff.h b/src/USER-EFF/compute_temp_region_eff.h index 2962c74412..e616462745 100644 --- a/src/USER-EFF/compute_temp_region_eff.h +++ b/src/USER-EFF/compute_temp_region_eff.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/region/eff,ComputeTempRegionEff) +ComputeStyle(temp/region/eff,ComputeTempRegionEff); // clang-format on #else diff --git a/src/USER-EFF/fix_langevin_eff.h b/src/USER-EFF/fix_langevin_eff.h index b94e8b43a7..7779cb5837 100644 --- a/src/USER-EFF/fix_langevin_eff.h +++ b/src/USER-EFF/fix_langevin_eff.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(langevin/eff,FixLangevinEff) +FixStyle(langevin/eff,FixLangevinEff); // clang-format on #else diff --git a/src/USER-EFF/fix_nph_eff.h b/src/USER-EFF/fix_nph_eff.h index 6b04d94dbf..7007289428 100644 --- a/src/USER-EFF/fix_nph_eff.h +++ b/src/USER-EFF/fix_nph_eff.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nph/eff,FixNPHEff) +FixStyle(nph/eff,FixNPHEff); // clang-format on #else diff --git a/src/USER-EFF/fix_npt_eff.h b/src/USER-EFF/fix_npt_eff.h index 230c843b37..88af23a80a 100644 --- a/src/USER-EFF/fix_npt_eff.h +++ b/src/USER-EFF/fix_npt_eff.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/eff,FixNPTEff) +FixStyle(npt/eff,FixNPTEff); // clang-format on #else diff --git a/src/USER-EFF/fix_nve_eff.h b/src/USER-EFF/fix_nve_eff.h index fcf7cf6611..367cceadf3 100644 --- a/src/USER-EFF/fix_nve_eff.h +++ b/src/USER-EFF/fix_nve_eff.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/eff,FixNVEEff) +FixStyle(nve/eff,FixNVEEff); // clang-format on #else diff --git a/src/USER-EFF/fix_nvt_eff.h b/src/USER-EFF/fix_nvt_eff.h index 78cfff2fbc..7b97b583a4 100644 --- a/src/USER-EFF/fix_nvt_eff.h +++ b/src/USER-EFF/fix_nvt_eff.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/eff,FixNVTEff) +FixStyle(nvt/eff,FixNVTEff); // clang-format on #else diff --git a/src/USER-EFF/fix_nvt_sllod_eff.h b/src/USER-EFF/fix_nvt_sllod_eff.h index 68115dcb1c..6284ee9174 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.h +++ b/src/USER-EFF/fix_nvt_sllod_eff.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/sllod/eff,FixNVTSllodEff) +FixStyle(nvt/sllod/eff,FixNVTSllodEff); // clang-format on #else diff --git a/src/USER-EFF/fix_temp_rescale_eff.h b/src/USER-EFF/fix_temp_rescale_eff.h index fc22fd3689..7d37e51753 100644 --- a/src/USER-EFF/fix_temp_rescale_eff.h +++ b/src/USER-EFF/fix_temp_rescale_eff.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(temp/rescale/eff,FixTempRescaleEff) +FixStyle(temp/rescale/eff,FixTempRescaleEff); // clang-format on #else diff --git a/src/USER-EFF/pair_eff_cut.h b/src/USER-EFF/pair_eff_cut.h index 6e1ce735d5..f75c0ff4ed 100644 --- a/src/USER-EFF/pair_eff_cut.h +++ b/src/USER-EFF/pair_eff_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eff/cut,PairEffCut) +PairStyle(eff/cut,PairEffCut); // clang-format on #else diff --git a/src/USER-FEP/compute_fep.h b/src/USER-FEP/compute_fep.h index 83fd4d3cda..302a3d19e2 100644 --- a/src/USER-FEP/compute_fep.h +++ b/src/USER-FEP/compute_fep.h @@ -17,7 +17,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(fep,ComputeFEP) +ComputeStyle(fep,ComputeFEP); // clang-format on #else diff --git a/src/USER-FEP/fix_adapt_fep.h b/src/USER-FEP/fix_adapt_fep.h index 1f9938f738..8bc0b95a4a 100644 --- a/src/USER-FEP/fix_adapt_fep.h +++ b/src/USER-FEP/fix_adapt_fep.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(adapt/fep,FixAdaptFEP) +FixStyle(adapt/fep,FixAdaptFEP); // clang-format on #else diff --git a/src/USER-FEP/pair_coul_cut_soft.h b/src/USER-FEP/pair_coul_cut_soft.h index 66d4e3a600..457dd8f99e 100644 --- a/src/USER-FEP/pair_coul_cut_soft.h +++ b/src/USER-FEP/pair_coul_cut_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/cut/soft,PairCoulCutSoft) +PairStyle(coul/cut/soft,PairCoulCutSoft); // clang-format on #else diff --git a/src/USER-FEP/pair_coul_long_soft.h b/src/USER-FEP/pair_coul_long_soft.h index 41c30bfb31..2cc7c482ca 100644 --- a/src/USER-FEP/pair_coul_long_soft.h +++ b/src/USER-FEP/pair_coul_long_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/long/soft,PairCoulLongSoft) +PairStyle(coul/long/soft,PairCoulLongSoft); // clang-format on #else diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h index ca8a95b728..46df46ddd7 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/long/soft,PairLJCharmmCoulLongSoft) +PairStyle(lj/charmm/coul/long/soft,PairLJCharmmCoulLongSoft); // clang-format on #else diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h index 4f8dc52b32..750a8ee1f5 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/coul/cut/soft,PairLJClass2CoulCutSoft) +PairStyle(lj/class2/coul/cut/soft,PairLJClass2CoulCutSoft); // clang-format on #else diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.h b/src/USER-FEP/pair_lj_class2_coul_long_soft.h index 46ee6a3325..3b11e38e9b 100644 --- a/src/USER-FEP/pair_lj_class2_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/coul/long/soft,PairLJClass2CoulLongSoft) +PairStyle(lj/class2/coul/long/soft,PairLJClass2CoulLongSoft); // clang-format on #else diff --git a/src/USER-FEP/pair_lj_class2_soft.h b/src/USER-FEP/pair_lj_class2_soft.h index b310dacd9f..778b120279 100644 --- a/src/USER-FEP/pair_lj_class2_soft.h +++ b/src/USER-FEP/pair_lj_class2_soft.h @@ -11,7 +11,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/soft,PairLJClass2Soft) +PairStyle(lj/class2/soft,PairLJClass2Soft); // clang-format on #else diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.h b/src/USER-FEP/pair_lj_cut_coul_cut_soft.h index ca7fda0c26..303829e1a9 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.h +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/cut/soft,PairLJCutCoulCutSoft) +PairStyle(lj/cut/coul/cut/soft,PairLJCutCoulCutSoft); // clang-format on #else diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.h b/src/USER-FEP/pair_lj_cut_coul_long_soft.h index 0f5e202264..cef0f1e11b 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/long/soft,PairLJCutCoulLongSoft) +PairStyle(lj/cut/coul/long/soft,PairLJCutCoulLongSoft); // clang-format on #else diff --git a/src/USER-FEP/pair_lj_cut_soft.h b/src/USER-FEP/pair_lj_cut_soft.h index d734f6c0a2..976056f8aa 100644 --- a/src/USER-FEP/pair_lj_cut_soft.h +++ b/src/USER-FEP/pair_lj_cut_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/soft,PairLJCutSoft) +PairStyle(lj/cut/soft,PairLJCutSoft); // clang-format on #else diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h index 63b776f5e4..803c49fbdb 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/tip4p/long/soft,PairLJCutTIP4PLongSoft) +PairStyle(lj/cut/tip4p/long/soft,PairLJCutTIP4PLongSoft); // clang-format on #else diff --git a/src/USER-FEP/pair_morse_soft.h b/src/USER-FEP/pair_morse_soft.h index 404b167569..8a357d9059 100644 --- a/src/USER-FEP/pair_morse_soft.h +++ b/src/USER-FEP/pair_morse_soft.h @@ -16,7 +16,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(morse/soft,PairMorseSoft) +PairStyle(morse/soft,PairMorseSoft); // clang-format on #else diff --git a/src/USER-FEP/pair_tip4p_long_soft.h b/src/USER-FEP/pair_tip4p_long_soft.h index ad34a09078..397b490185 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.h +++ b/src/USER-FEP/pair_tip4p_long_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tip4p/long/soft,PairTIP4PLongSoft) +PairStyle(tip4p/long/soft,PairTIP4PLongSoft); // clang-format on #else diff --git a/src/USER-H5MD/dump_h5md.h b/src/USER-H5MD/dump_h5md.h index 04fef90395..be0964f8fa 100644 --- a/src/USER-H5MD/dump_h5md.h +++ b/src/USER-H5MD/dump_h5md.h @@ -14,7 +14,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(h5md,DumpH5MD) +DumpStyle(h5md,DumpH5MD); // clang-format on #else diff --git a/src/USER-INTEL/angle_charmm_intel.h b/src/USER-INTEL/angle_charmm_intel.h index 6fbafcbfb1..f37d224247 100644 --- a/src/USER-INTEL/angle_charmm_intel.h +++ b/src/USER-INTEL/angle_charmm_intel.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(charmm/intel,AngleCharmmIntel) +AngleStyle(charmm/intel,AngleCharmmIntel); // clang-format on #else diff --git a/src/USER-INTEL/angle_harmonic_intel.h b/src/USER-INTEL/angle_harmonic_intel.h index bcd6e29a63..809a939390 100644 --- a/src/USER-INTEL/angle_harmonic_intel.h +++ b/src/USER-INTEL/angle_harmonic_intel.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(harmonic/intel,AngleHarmonicIntel) +AngleStyle(harmonic/intel,AngleHarmonicIntel); // clang-format on #else diff --git a/src/USER-INTEL/bond_fene_intel.h b/src/USER-INTEL/bond_fene_intel.h index 611a9abd26..540c2413de 100644 --- a/src/USER-INTEL/bond_fene_intel.h +++ b/src/USER-INTEL/bond_fene_intel.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(fene/intel,BondFENEIntel) +BondStyle(fene/intel,BondFENEIntel); // clang-format on #else diff --git a/src/USER-INTEL/bond_harmonic_intel.h b/src/USER-INTEL/bond_harmonic_intel.h index b0f469cb28..d1a567395b 100644 --- a/src/USER-INTEL/bond_harmonic_intel.h +++ b/src/USER-INTEL/bond_harmonic_intel.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(harmonic/intel,BondHarmonicIntel) +BondStyle(harmonic/intel,BondHarmonicIntel); // clang-format on #else diff --git a/src/USER-INTEL/dihedral_charmm_intel.h b/src/USER-INTEL/dihedral_charmm_intel.h index 79f2773f88..769b26d1f8 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.h +++ b/src/USER-INTEL/dihedral_charmm_intel.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(charmm/intel,DihedralCharmmIntel) +DihedralStyle(charmm/intel,DihedralCharmmIntel); // clang-format on #else diff --git a/src/USER-INTEL/dihedral_fourier_intel.h b/src/USER-INTEL/dihedral_fourier_intel.h index 3d67ba85d6..aef6ba110a 100644 --- a/src/USER-INTEL/dihedral_fourier_intel.h +++ b/src/USER-INTEL/dihedral_fourier_intel.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(fourier/intel,DihedralFourierIntel) +DihedralStyle(fourier/intel,DihedralFourierIntel); // clang-format on #else diff --git a/src/USER-INTEL/dihedral_harmonic_intel.h b/src/USER-INTEL/dihedral_harmonic_intel.h index f31ac18620..3577d0a22e 100644 --- a/src/USER-INTEL/dihedral_harmonic_intel.h +++ b/src/USER-INTEL/dihedral_harmonic_intel.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(harmonic/intel,DihedralHarmonicIntel) +DihedralStyle(harmonic/intel,DihedralHarmonicIntel); // clang-format on #else diff --git a/src/USER-INTEL/dihedral_opls_intel.h b/src/USER-INTEL/dihedral_opls_intel.h index 73c7287649..404241eec7 100644 --- a/src/USER-INTEL/dihedral_opls_intel.h +++ b/src/USER-INTEL/dihedral_opls_intel.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(opls/intel,DihedralOPLSIntel) +DihedralStyle(opls/intel,DihedralOPLSIntel); // clang-format on #else diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h index fb27528fca..c53b812187 100644 --- a/src/USER-INTEL/fix_intel.h +++ b/src/USER-INTEL/fix_intel.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(INTEL,FixIntel) +FixStyle(INTEL,FixIntel); // clang-format on #else diff --git a/src/USER-INTEL/fix_npt_intel.h b/src/USER-INTEL/fix_npt_intel.h index c446b951b9..4928f31450 100644 --- a/src/USER-INTEL/fix_npt_intel.h +++ b/src/USER-INTEL/fix_npt_intel.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/intel,FixNPTIntel) +FixStyle(npt/intel,FixNPTIntel); // clang-format on #else diff --git a/src/USER-INTEL/fix_nve_asphere_intel.h b/src/USER-INTEL/fix_nve_asphere_intel.h index 6c951a0cc7..3232906047 100644 --- a/src/USER-INTEL/fix_nve_asphere_intel.h +++ b/src/USER-INTEL/fix_nve_asphere_intel.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/asphere/intel,FixNVEAsphereIntel) +FixStyle(nve/asphere/intel,FixNVEAsphereIntel); // clang-format on #else diff --git a/src/USER-INTEL/fix_nve_intel.h b/src/USER-INTEL/fix_nve_intel.h index 4fa26be991..ea393249cd 100644 --- a/src/USER-INTEL/fix_nve_intel.h +++ b/src/USER-INTEL/fix_nve_intel.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/intel,FixNVEIntel) +FixStyle(nve/intel,FixNVEIntel); // clang-format on #else diff --git a/src/USER-INTEL/fix_nvt_intel.h b/src/USER-INTEL/fix_nvt_intel.h index 319dc91c62..8e3d4c4a33 100644 --- a/src/USER-INTEL/fix_nvt_intel.h +++ b/src/USER-INTEL/fix_nvt_intel.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/intel,FixNVTIntel) +FixStyle(nvt/intel,FixNVTIntel); // clang-format on #else diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.h b/src/USER-INTEL/fix_nvt_sllod_intel.h index f9041d72d0..8f59a91571 100644 --- a/src/USER-INTEL/fix_nvt_sllod_intel.h +++ b/src/USER-INTEL/fix_nvt_sllod_intel.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/sllod/intel,FixNVTSllodIntel) +FixStyle(nvt/sllod/intel,FixNVTSllodIntel); // clang-format on #else diff --git a/src/USER-INTEL/improper_cvff_intel.h b/src/USER-INTEL/improper_cvff_intel.h index b8f0f58750..75c245ed40 100644 --- a/src/USER-INTEL/improper_cvff_intel.h +++ b/src/USER-INTEL/improper_cvff_intel.h @@ -17,7 +17,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(cvff/intel,ImproperCvffIntel) +ImproperStyle(cvff/intel,ImproperCvffIntel); // clang-format on #else diff --git a/src/USER-INTEL/improper_harmonic_intel.h b/src/USER-INTEL/improper_harmonic_intel.h index 730960b6df..c282f3fa6e 100644 --- a/src/USER-INTEL/improper_harmonic_intel.h +++ b/src/USER-INTEL/improper_harmonic_intel.h @@ -17,7 +17,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(harmonic/intel,ImproperHarmonicIntel) +ImproperStyle(harmonic/intel,ImproperHarmonicIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h index d7b4fc58ef..3bc71cc944 100644 --- a/src/USER-INTEL/pair_airebo_intel.h +++ b/src/USER-INTEL/pair_airebo_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(airebo/intel,PairAIREBOIntel) +PairStyle(airebo/intel,PairAIREBOIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_airebo_morse_intel.h b/src/USER-INTEL/pair_airebo_morse_intel.h index c2e06edd20..42fe889650 100644 --- a/src/USER-INTEL/pair_airebo_morse_intel.h +++ b/src/USER-INTEL/pair_airebo_morse_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(airebo/morse/intel,PairAIREBOMorseIntel) +PairStyle(airebo/morse/intel,PairAIREBOMorseIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.h b/src/USER-INTEL/pair_buck_coul_cut_intel.h index 3ca0139018..5c754653bb 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.h +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.h @@ -18,7 +18,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/cut/intel,PairBuckCoulCutIntel) +PairStyle(buck/coul/cut/intel,PairBuckCoulCutIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.h b/src/USER-INTEL/pair_buck_coul_long_intel.h index 8d4f6eec6a..d4e28a15b4 100644 --- a/src/USER-INTEL/pair_buck_coul_long_intel.h +++ b/src/USER-INTEL/pair_buck_coul_long_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/long/intel,PairBuckCoulLongIntel) +PairStyle(buck/coul/long/intel,PairBuckCoulLongIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_buck_intel.h b/src/USER-INTEL/pair_buck_intel.h index 723e20fdc1..7b5024a550 100644 --- a/src/USER-INTEL/pair_buck_intel.h +++ b/src/USER-INTEL/pair_buck_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/intel,PairBuckIntel) +PairStyle(buck/intel,PairBuckIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_dpd_intel.h b/src/USER-INTEL/pair_dpd_intel.h index 7d8f8a7f9e..c1d387bd27 100644 --- a/src/USER-INTEL/pair_dpd_intel.h +++ b/src/USER-INTEL/pair_dpd_intel.h @@ -18,7 +18,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/intel,PairDPDIntel) +PairStyle(dpd/intel,PairDPDIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_eam_alloy_intel.h b/src/USER-INTEL/pair_eam_alloy_intel.h index 72c72cda61..2a78837961 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.h +++ b/src/USER-INTEL/pair_eam_alloy_intel.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/alloy/intel,PairEAMAlloyIntel) +PairStyle(eam/alloy/intel,PairEAMAlloyIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_eam_fs_intel.h b/src/USER-INTEL/pair_eam_fs_intel.h index 0e3a6f1182..59bb88d1b1 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.h +++ b/src/USER-INTEL/pair_eam_fs_intel.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/fs/intel,PairEAMFSIntel) +PairStyle(eam/fs/intel,PairEAMFSIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_eam_intel.h b/src/USER-INTEL/pair_eam_intel.h index 87420f6b17..49bd0bbf5d 100644 --- a/src/USER-INTEL/pair_eam_intel.h +++ b/src/USER-INTEL/pair_eam_intel.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/intel,PairEAMIntel) +PairStyle(eam/intel,PairEAMIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_gayberne_intel.h b/src/USER-INTEL/pair_gayberne_intel.h index 62109d2f34..d975eec1dd 100644 --- a/src/USER-INTEL/pair_gayberne_intel.h +++ b/src/USER-INTEL/pair_gayberne_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gayberne/intel,PairGayBerneIntel) +PairStyle(gayberne/intel,PairGayBerneIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h index 11315f87d8..60d8cd952c 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/charmm/intel,PairLJCharmmCoulCharmmIntel) +PairStyle(lj/charmm/coul/charmm/intel,PairLJCharmmCoulCharmmIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h index a267985673..44de69ea54 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/long/intel,PairLJCharmmCoulLongIntel) +PairStyle(lj/charmm/coul/long/intel,PairLJCharmmCoulLongIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h index 23a2fd5e5e..687eac15dc 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/long/intel,PairLJCutCoulLongIntel) +PairStyle(lj/cut/coul/long/intel,PairLJCutCoulLongIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_lj_cut_intel.h b/src/USER-INTEL/pair_lj_cut_intel.h index 4001dfccb1..85c0063301 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.h +++ b/src/USER-INTEL/pair_lj_cut_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/intel,PairLJCutIntel) +PairStyle(lj/cut/intel,PairLJCutIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_lj_long_coul_long_intel.h b/src/USER-INTEL/pair_lj_long_coul_long_intel.h index 5a32e35f22..c5b19f2a45 100644 --- a/src/USER-INTEL/pair_lj_long_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_long_coul_long_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/long/coul/long/intel,PairLJLongCoulLongIntel) +PairStyle(lj/long/coul/long/intel,PairLJLongCoulLongIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_rebo_intel.h b/src/USER-INTEL/pair_rebo_intel.h index fcd4e96930..4f42d1206e 100644 --- a/src/USER-INTEL/pair_rebo_intel.h +++ b/src/USER-INTEL/pair_rebo_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(rebo/intel,PairREBOIntel) +PairStyle(rebo/intel,PairREBOIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_sw_intel.h b/src/USER-INTEL/pair_sw_intel.h index ec615577fb..4f6704bf6f 100644 --- a/src/USER-INTEL/pair_sw_intel.h +++ b/src/USER-INTEL/pair_sw_intel.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sw/intel,PairSWIntel) +PairStyle(sw/intel,PairSWIntel); // clang-format on #else diff --git a/src/USER-INTEL/pair_tersoff_intel.h b/src/USER-INTEL/pair_tersoff_intel.h index 6ba459cc5a..6ea27458df 100644 --- a/src/USER-INTEL/pair_tersoff_intel.h +++ b/src/USER-INTEL/pair_tersoff_intel.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/intel,PairTersoffIntel) +PairStyle(tersoff/intel,PairTersoffIntel); // clang-format on #else diff --git a/src/USER-INTEL/pppm_disp_intel.h b/src/USER-INTEL/pppm_disp_intel.h index ad1e0db393..9596740f0b 100644 --- a/src/USER-INTEL/pppm_disp_intel.h +++ b/src/USER-INTEL/pppm_disp_intel.h @@ -17,7 +17,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/disp/intel,PPPMDispIntel) +KSpaceStyle(pppm/disp/intel,PPPMDispIntel); // clang-format on #else diff --git a/src/USER-INTEL/pppm_intel.h b/src/USER-INTEL/pppm_intel.h index ddb280d2c4..af42d9e4e2 100644 --- a/src/USER-INTEL/pppm_intel.h +++ b/src/USER-INTEL/pppm_intel.h @@ -20,7 +20,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/intel,PPPMIntel) +KSpaceStyle(pppm/intel,PPPMIntel); // clang-format on #else diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h index 45c8fd9d6d..e2e68c7a53 100644 --- a/src/USER-INTEL/verlet_lrt_intel.h +++ b/src/USER-INTEL/verlet_lrt_intel.h @@ -13,7 +13,7 @@ #ifdef INTEGRATE_CLASS // clang-format off -IntegrateStyle(verlet/lrt/intel,VerletLRTIntel) +IntegrateStyle(verlet/lrt/intel,VerletLRTIntel); // clang-format on #else diff --git a/src/USER-LB/fix_lb_fluid.h b/src/USER-LB/fix_lb_fluid.h index f855347fae..e76e5f7f3f 100644 --- a/src/USER-LB/fix_lb_fluid.h +++ b/src/USER-LB/fix_lb_fluid.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(lb/fluid,FixLbFluid) +FixStyle(lb/fluid,FixLbFluid); // clang-format on #else diff --git a/src/USER-LB/fix_lb_momentum.h b/src/USER-LB/fix_lb_momentum.h index 5dd7a295bf..c6a1ca33c3 100644 --- a/src/USER-LB/fix_lb_momentum.h +++ b/src/USER-LB/fix_lb_momentum.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(lb/momentum,FixLbMomentum) +FixStyle(lb/momentum,FixLbMomentum); // clang-format on #else diff --git a/src/USER-LB/fix_lb_pc.h b/src/USER-LB/fix_lb_pc.h index a2573bed60..365797b5ee 100644 --- a/src/USER-LB/fix_lb_pc.h +++ b/src/USER-LB/fix_lb_pc.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(lb/pc,FixLbPC) +FixStyle(lb/pc,FixLbPC); // clang-format on #else diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.h b/src/USER-LB/fix_lb_rigid_pc_sphere.h index c6100a5e66..971dcc3e99 100644 --- a/src/USER-LB/fix_lb_rigid_pc_sphere.h +++ b/src/USER-LB/fix_lb_rigid_pc_sphere.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(lb/rigid/pc/sphere,FixLbRigidPCSphere) +FixStyle(lb/rigid/pc/sphere,FixLbRigidPCSphere); // clang-format on #else diff --git a/src/USER-LB/fix_lb_viscous.h b/src/USER-LB/fix_lb_viscous.h index bf032c0054..fcea842c93 100644 --- a/src/USER-LB/fix_lb_viscous.h +++ b/src/USER-LB/fix_lb_viscous.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(lb/viscous,FixLbViscous) +FixStyle(lb/viscous,FixLbViscous); // clang-format on #else diff --git a/src/USER-MANIFOLD/fix_manifoldforce.h b/src/USER-MANIFOLD/fix_manifoldforce.h index a16a594b07..47624d056c 100644 --- a/src/USER-MANIFOLD/fix_manifoldforce.h +++ b/src/USER-MANIFOLD/fix_manifoldforce.h @@ -35,7 +35,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(manifoldforce,FixManifoldForce) +FixStyle(manifoldforce,FixManifoldForce); // clang-format on #else diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h index 7afa093221..3b8af42439 100644 --- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h +++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h @@ -34,7 +34,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/manifold/rattle,FixNVEManifoldRattle) +FixStyle(nve/manifold/rattle,FixNVEManifoldRattle); // clang-format on #else diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h index 4ede2f89a1..ebfb8b3eac 100644 --- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h +++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h @@ -34,7 +34,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/manifold/rattle,FixNVTManifoldRattle) +FixStyle(nvt/manifold/rattle,FixNVTManifoldRattle); // clang-format on #else diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h index ccb9b742b4..c7ed7e18fc 100644 --- a/src/USER-MEAMC/pair_meamc.h +++ b/src/USER-MEAMC/pair_meamc.h @@ -13,8 +13,8 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(meam/c,PairMEAMC) -PairStyle(meam,PairMEAMC) +PairStyle(meam/c,PairMEAMC); +PairStyle(meam,PairMEAMC); // clang-format on #else diff --git a/src/USER-MESODPD/atom_vec_edpd.h b/src/USER-MESODPD/atom_vec_edpd.h index e1d64d5399..9f6c01897c 100644 --- a/src/USER-MESODPD/atom_vec_edpd.h +++ b/src/USER-MESODPD/atom_vec_edpd.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(edpd,AtomVecEDPD) +AtomStyle(edpd,AtomVecEDPD); // clang-format on #else diff --git a/src/USER-MESODPD/atom_vec_mdpd.h b/src/USER-MESODPD/atom_vec_mdpd.h index 3394610fc2..4b29038017 100644 --- a/src/USER-MESODPD/atom_vec_mdpd.h +++ b/src/USER-MESODPD/atom_vec_mdpd.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(mdpd,AtomVecMDPD) +AtomStyle(mdpd,AtomVecMDPD); // clang-format on #else diff --git a/src/USER-MESODPD/atom_vec_tdpd.h b/src/USER-MESODPD/atom_vec_tdpd.h index 5484538868..b061b48c41 100644 --- a/src/USER-MESODPD/atom_vec_tdpd.h +++ b/src/USER-MESODPD/atom_vec_tdpd.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(tdpd,AtomVecTDPD) +AtomStyle(tdpd,AtomVecTDPD); // clang-format on #else diff --git a/src/USER-MESODPD/compute_edpd_temp_atom.h b/src/USER-MESODPD/compute_edpd_temp_atom.h index 047840e093..b5c4d84e89 100644 --- a/src/USER-MESODPD/compute_edpd_temp_atom.h +++ b/src/USER-MESODPD/compute_edpd_temp_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(edpd/temp/atom,ComputeEDPDTempAtom) +ComputeStyle(edpd/temp/atom,ComputeEDPDTempAtom); // clang-format on #else diff --git a/src/USER-MESODPD/compute_tdpd_cc_atom.h b/src/USER-MESODPD/compute_tdpd_cc_atom.h index 2ed3874ae6..db26e512dd 100644 --- a/src/USER-MESODPD/compute_tdpd_cc_atom.h +++ b/src/USER-MESODPD/compute_tdpd_cc_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(tdpd/cc/atom,ComputeTDPDCCAtom) +ComputeStyle(tdpd/cc/atom,ComputeTDPDCCAtom); // clang-format on #else diff --git a/src/USER-MESODPD/fix_edpd_source.h b/src/USER-MESODPD/fix_edpd_source.h index d30489577e..81190becdc 100644 --- a/src/USER-MESODPD/fix_edpd_source.h +++ b/src/USER-MESODPD/fix_edpd_source.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(edpd/source,FixEDPDSource) +FixStyle(edpd/source,FixEDPDSource); // clang-format on #else diff --git a/src/USER-MESODPD/fix_mvv_dpd.h b/src/USER-MESODPD/fix_mvv_dpd.h index 5742c80ca0..496898cf2b 100644 --- a/src/USER-MESODPD/fix_mvv_dpd.h +++ b/src/USER-MESODPD/fix_mvv_dpd.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(mvv/dpd,FixMvvDPD) +FixStyle(mvv/dpd,FixMvvDPD); // clang-format on #else diff --git a/src/USER-MESODPD/fix_mvv_edpd.h b/src/USER-MESODPD/fix_mvv_edpd.h index 713c4ee573..194278e57d 100644 --- a/src/USER-MESODPD/fix_mvv_edpd.h +++ b/src/USER-MESODPD/fix_mvv_edpd.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(mvv/edpd,FixMvvEDPD) +FixStyle(mvv/edpd,FixMvvEDPD); // clang-format on #else diff --git a/src/USER-MESODPD/fix_mvv_tdpd.h b/src/USER-MESODPD/fix_mvv_tdpd.h index e28c9dead9..b64121b622 100644 --- a/src/USER-MESODPD/fix_mvv_tdpd.h +++ b/src/USER-MESODPD/fix_mvv_tdpd.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(mvv/tdpd,FixMvvTDPD) +FixStyle(mvv/tdpd,FixMvvTDPD); // clang-format on #else diff --git a/src/USER-MESODPD/fix_tdpd_source.h b/src/USER-MESODPD/fix_tdpd_source.h index 38de4d7747..6a73de9d09 100644 --- a/src/USER-MESODPD/fix_tdpd_source.h +++ b/src/USER-MESODPD/fix_tdpd_source.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(tdpd/source,FixTDPDSource) +FixStyle(tdpd/source,FixTDPDSource); // clang-format on #else diff --git a/src/USER-MESODPD/pair_edpd.h b/src/USER-MESODPD/pair_edpd.h index 607966f3e4..f1a808c59e 100644 --- a/src/USER-MESODPD/pair_edpd.h +++ b/src/USER-MESODPD/pair_edpd.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(edpd,PairEDPD) +PairStyle(edpd,PairEDPD); // clang-format on #else diff --git a/src/USER-MESODPD/pair_mdpd.h b/src/USER-MESODPD/pair_mdpd.h index c1093daf22..bb436f5137 100644 --- a/src/USER-MESODPD/pair_mdpd.h +++ b/src/USER-MESODPD/pair_mdpd.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(mdpd,PairMDPD) +PairStyle(mdpd,PairMDPD); // clang-format on #else diff --git a/src/USER-MESODPD/pair_mdpd_rhosum.h b/src/USER-MESODPD/pair_mdpd_rhosum.h index 99e57797be..7b44e04510 100644 --- a/src/USER-MESODPD/pair_mdpd_rhosum.h +++ b/src/USER-MESODPD/pair_mdpd_rhosum.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(mdpd/rhosum,PairMDPDRhoSum) +PairStyle(mdpd/rhosum,PairMDPDRhoSum); // clang-format on #else diff --git a/src/USER-MESODPD/pair_tdpd.h b/src/USER-MESODPD/pair_tdpd.h index 62bac7df0b..92ac86ba73 100644 --- a/src/USER-MESODPD/pair_tdpd.h +++ b/src/USER-MESODPD/pair_tdpd.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tdpd,PairTDPD) +PairStyle(tdpd,PairTDPD); // clang-format on #else diff --git a/src/USER-MESONT/atom_vec_mesont.h b/src/USER-MESONT/atom_vec_mesont.h index bff0625acc..fbfa607892 100644 --- a/src/USER-MESONT/atom_vec_mesont.h +++ b/src/USER-MESONT/atom_vec_mesont.h @@ -15,7 +15,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(mesont,AtomVecMesoNT) +AtomStyle(mesont,AtomVecMesoNT); // clang-format on #else diff --git a/src/USER-MESONT/compute_mesont.h b/src/USER-MESONT/compute_mesont.h index fc799adb09..efa5f029a5 100644 --- a/src/USER-MESONT/compute_mesont.h +++ b/src/USER-MESONT/compute_mesont.h @@ -15,7 +15,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(mesont,ComputeMesoNT) +ComputeStyle(mesont,ComputeMesoNT); // clang-format on #else diff --git a/src/USER-MESONT/pair_mesocnt.h b/src/USER-MESONT/pair_mesocnt.h index 2e13fe9243..ebfae0d273 100644 --- a/src/USER-MESONT/pair_mesocnt.h +++ b/src/USER-MESONT/pair_mesocnt.h @@ -1,6 +1,6 @@ #ifdef PAIR_CLASS -PairStyle(mesocnt, PairMesoCNT) +PairStyle(mesocnt, PairMesoCNT); #else diff --git a/src/USER-MESONT/pair_mesont_tpm.h b/src/USER-MESONT/pair_mesont_tpm.h index a03983387d..2a0db535e6 100644 --- a/src/USER-MESONT/pair_mesont_tpm.h +++ b/src/USER-MESONT/pair_mesont_tpm.h @@ -15,7 +15,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(mesont/tpm,PairMESONTTPM) +PairStyle(mesont/tpm,PairMESONTTPM); // clang-format on #else diff --git a/src/USER-MGPT/pair_mgpt.h b/src/USER-MGPT/pair_mgpt.h index 5993fc0bab..ef02be5a87 100644 --- a/src/USER-MGPT/pair_mgpt.h +++ b/src/USER-MGPT/pair_mgpt.h @@ -23,7 +23,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(mgpt,PairMGPT) +PairStyle(mgpt,PairMGPT); // clang-format on #else diff --git a/src/USER-MISC/angle_cosine_shift.h b/src/USER-MISC/angle_cosine_shift.h index 839612f932..ed650c887b 100644 --- a/src/USER-MISC/angle_cosine_shift.h +++ b/src/USER-MISC/angle_cosine_shift.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/shift,AngleCosineShift) +AngleStyle(cosine/shift,AngleCosineShift); // clang-format on #else diff --git a/src/USER-MISC/angle_cosine_shift_exp.h b/src/USER-MISC/angle_cosine_shift_exp.h index 4a9ec15f95..3ab9d5c476 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.h +++ b/src/USER-MISC/angle_cosine_shift_exp.h @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS -AngleStyle(cosine/shift/exp,AngleCosineShiftExp) +AngleStyle(cosine/shift/exp,AngleCosineShiftExp); #else #ifndef LMP_ANGLE_COSINE_SHIFT_EXP_H diff --git a/src/USER-MISC/angle_dipole.h b/src/USER-MISC/angle_dipole.h index 843c6a0ad5..5a2681a722 100644 --- a/src/USER-MISC/angle_dipole.h +++ b/src/USER-MISC/angle_dipole.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(dipole,AngleDipole) +AngleStyle(dipole,AngleDipole); // clang-format on #else diff --git a/src/USER-MISC/angle_fourier.h b/src/USER-MISC/angle_fourier.h index a7d61b3678..a229a876dd 100644 --- a/src/USER-MISC/angle_fourier.h +++ b/src/USER-MISC/angle_fourier.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(fourier,AngleFourier) +AngleStyle(fourier,AngleFourier); // clang-format on #else diff --git a/src/USER-MISC/angle_fourier_simple.h b/src/USER-MISC/angle_fourier_simple.h index 336ae43374..56404cd24f 100644 --- a/src/USER-MISC/angle_fourier_simple.h +++ b/src/USER-MISC/angle_fourier_simple.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(fourier/simple,AngleFourierSimple) +AngleStyle(fourier/simple,AngleFourierSimple); // clang-format on #else diff --git a/src/USER-MISC/angle_gaussian.h b/src/USER-MISC/angle_gaussian.h index e5fe27dfbd..ff281ac49a 100644 --- a/src/USER-MISC/angle_gaussian.h +++ b/src/USER-MISC/angle_gaussian.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(gaussian,AngleGaussian) +AngleStyle(gaussian,AngleGaussian); // clang-format on #else diff --git a/src/USER-MISC/angle_quartic.h b/src/USER-MISC/angle_quartic.h index 52b5ff34eb..c6340d3aac 100644 --- a/src/USER-MISC/angle_quartic.h +++ b/src/USER-MISC/angle_quartic.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(quartic,AngleQuartic) +AngleStyle(quartic,AngleQuartic); // clang-format on #else diff --git a/src/USER-MISC/bond_gaussian.h b/src/USER-MISC/bond_gaussian.h index a323c57539..9958984020 100644 --- a/src/USER-MISC/bond_gaussian.h +++ b/src/USER-MISC/bond_gaussian.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(gaussian,BondGaussian) +BondStyle(gaussian,BondGaussian); // clang-format on #else diff --git a/src/USER-MISC/bond_harmonic_shift.h b/src/USER-MISC/bond_harmonic_shift.h index 24c1d92c57..a2818622cc 100644 --- a/src/USER-MISC/bond_harmonic_shift.h +++ b/src/USER-MISC/bond_harmonic_shift.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(harmonic/shift,BondHarmonicShift) +BondStyle(harmonic/shift,BondHarmonicShift); // clang-format on #else diff --git a/src/USER-MISC/bond_harmonic_shift_cut.h b/src/USER-MISC/bond_harmonic_shift_cut.h index fe64987f3c..c382d0d6dc 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.h +++ b/src/USER-MISC/bond_harmonic_shift_cut.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(harmonic/shift/cut,BondHarmonicShiftCut) +BondStyle(harmonic/shift/cut,BondHarmonicShiftCut); // clang-format on #else diff --git a/src/USER-MISC/bond_special.h b/src/USER-MISC/bond_special.h index e86a8d9df5..5da956d79e 100644 --- a/src/USER-MISC/bond_special.h +++ b/src/USER-MISC/bond_special.h @@ -15,7 +15,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(special,BondSpecial) +BondStyle(special,BondSpecial); // clang-format on #else diff --git a/src/USER-MISC/compute_ackland_atom.h b/src/USER-MISC/compute_ackland_atom.h index b95e76081a..46d71af231 100644 --- a/src/USER-MISC/compute_ackland_atom.h +++ b/src/USER-MISC/compute_ackland_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(ackland/atom,ComputeAcklandAtom) +ComputeStyle(ackland/atom,ComputeAcklandAtom); // clang-format on #else diff --git a/src/USER-MISC/compute_basal_atom.h b/src/USER-MISC/compute_basal_atom.h index 4114d0af42..4c6621a714 100644 --- a/src/USER-MISC/compute_basal_atom.h +++ b/src/USER-MISC/compute_basal_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(basal/atom,ComputeBasalAtom) +ComputeStyle(basal/atom,ComputeBasalAtom); // clang-format on #else diff --git a/src/USER-MISC/compute_cnp_atom.h b/src/USER-MISC/compute_cnp_atom.h index 957568c516..0890bc6655 100644 --- a/src/USER-MISC/compute_cnp_atom.h +++ b/src/USER-MISC/compute_cnp_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(cnp/atom,ComputeCNPAtom) +ComputeStyle(cnp/atom,ComputeCNPAtom); // clang-format on #else diff --git a/src/USER-MISC/compute_entropy_atom.h b/src/USER-MISC/compute_entropy_atom.h index 9ba7578e04..062233c1a4 100644 --- a/src/USER-MISC/compute_entropy_atom.h +++ b/src/USER-MISC/compute_entropy_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(entropy/atom,ComputeEntropyAtom) +ComputeStyle(entropy/atom,ComputeEntropyAtom); // clang-format on #else diff --git a/src/USER-MISC/compute_gyration_shape.h b/src/USER-MISC/compute_gyration_shape.h index 846cde7c9c..efcbf0b207 100644 --- a/src/USER-MISC/compute_gyration_shape.h +++ b/src/USER-MISC/compute_gyration_shape.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(gyration/shape,ComputeGyrationShape) +ComputeStyle(gyration/shape,ComputeGyrationShape); // clang-format on #else diff --git a/src/USER-MISC/compute_gyration_shape_chunk.h b/src/USER-MISC/compute_gyration_shape_chunk.h index d0116fde7e..f2175a1671 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.h +++ b/src/USER-MISC/compute_gyration_shape_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(gyration/shape/chunk,ComputeGyrationShapeChunk) +ComputeStyle(gyration/shape/chunk,ComputeGyrationShapeChunk); // clang-format on #else diff --git a/src/USER-MISC/compute_hma.h b/src/USER-MISC/compute_hma.h index 92e201be61..92fd40dcd6 100644 --- a/src/USER-MISC/compute_hma.h +++ b/src/USER-MISC/compute_hma.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(hma,ComputeHMA) +ComputeStyle(hma,ComputeHMA); // clang-format on #else diff --git a/src/USER-MISC/compute_momentum.h b/src/USER-MISC/compute_momentum.h index 1e0c52c045..fa47a783a7 100644 --- a/src/USER-MISC/compute_momentum.h +++ b/src/USER-MISC/compute_momentum.h @@ -1,6 +1,6 @@ #ifdef COMPUTE_CLASS -ComputeStyle(momentum,ComputeMomentum) +ComputeStyle(momentum,ComputeMomentum); #else diff --git a/src/USER-MISC/compute_pressure_cylinder.h b/src/USER-MISC/compute_pressure_cylinder.h index 945104897d..b36a174e5f 100644 --- a/src/USER-MISC/compute_pressure_cylinder.h +++ b/src/USER-MISC/compute_pressure_cylinder.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pressure/cylinder,ComputePressureCyl) +ComputeStyle(pressure/cylinder,ComputePressureCyl); // clang-format on #else diff --git a/src/USER-MISC/compute_pressure_grem.h b/src/USER-MISC/compute_pressure_grem.h index d8c4e1ac09..7a5c96700d 100644 --- a/src/USER-MISC/compute_pressure_grem.h +++ b/src/USER-MISC/compute_pressure_grem.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(PRESSURE/GREM,ComputePressureGrem) +ComputeStyle(PRESSURE/GREM,ComputePressureGrem); // clang-format on #else diff --git a/src/USER-MISC/compute_stress_mop.h b/src/USER-MISC/compute_stress_mop.h index 3d3bb7c136..30cdbd512b 100644 --- a/src/USER-MISC/compute_stress_mop.h +++ b/src/USER-MISC/compute_stress_mop.h @@ -17,7 +17,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(stress/mop,ComputeStressMop) +ComputeStyle(stress/mop,ComputeStressMop); // clang-format on #else diff --git a/src/USER-MISC/compute_stress_mop_profile.h b/src/USER-MISC/compute_stress_mop_profile.h index 2b7aa60c36..5b2f197f0c 100644 --- a/src/USER-MISC/compute_stress_mop_profile.h +++ b/src/USER-MISC/compute_stress_mop_profile.h @@ -17,7 +17,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(stress/mop/profile,ComputeStressMopProfile) +ComputeStyle(stress/mop/profile,ComputeStressMopProfile); // clang-format on #else diff --git a/src/USER-MISC/compute_temp_rotate.h b/src/USER-MISC/compute_temp_rotate.h index 37fe00dfd0..70ae2d69ae 100644 --- a/src/USER-MISC/compute_temp_rotate.h +++ b/src/USER-MISC/compute_temp_rotate.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/rotate,ComputeTempRotate) +ComputeStyle(temp/rotate,ComputeTempRotate); // clang-format on #else diff --git a/src/USER-MISC/compute_viscosity_cos.h b/src/USER-MISC/compute_viscosity_cos.h index 75013d546b..77988f0aa6 100644 --- a/src/USER-MISC/compute_viscosity_cos.h +++ b/src/USER-MISC/compute_viscosity_cos.h @@ -17,7 +17,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(viscosity/cos,ComputeViscosityCos) +ComputeStyle(viscosity/cos,ComputeViscosityCos); // clang-format on #else diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.h b/src/USER-MISC/dihedral_cosine_shift_exp.h index 4e3d6236a5..a690016a2e 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.h +++ b/src/USER-MISC/dihedral_cosine_shift_exp.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(cosine/shift/exp,DihedralCosineShiftExp) +DihedralStyle(cosine/shift/exp,DihedralCosineShiftExp); // clang-format on #else diff --git a/src/USER-MISC/dihedral_fourier.h b/src/USER-MISC/dihedral_fourier.h index ee0f378aaa..3ad25ad6a2 100644 --- a/src/USER-MISC/dihedral_fourier.h +++ b/src/USER-MISC/dihedral_fourier.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(fourier,DihedralFourier) +DihedralStyle(fourier,DihedralFourier); // clang-format on #else diff --git a/src/USER-MISC/dihedral_nharmonic.h b/src/USER-MISC/dihedral_nharmonic.h index 9e4d5c4c15..a3a063c8dc 100644 --- a/src/USER-MISC/dihedral_nharmonic.h +++ b/src/USER-MISC/dihedral_nharmonic.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(nharmonic,DihedralNHarmonic) +DihedralStyle(nharmonic,DihedralNHarmonic); // clang-format on #else diff --git a/src/USER-MISC/dihedral_quadratic.h b/src/USER-MISC/dihedral_quadratic.h index c401b22de0..3d6e2f927b 100644 --- a/src/USER-MISC/dihedral_quadratic.h +++ b/src/USER-MISC/dihedral_quadratic.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(quadratic,DihedralQuadratic) +DihedralStyle(quadratic,DihedralQuadratic); // clang-format on #else diff --git a/src/USER-MISC/dihedral_spherical.h b/src/USER-MISC/dihedral_spherical.h index 8a185e800f..0d90ff300b 100644 --- a/src/USER-MISC/dihedral_spherical.h +++ b/src/USER-MISC/dihedral_spherical.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(spherical,DihedralSpherical) +DihedralStyle(spherical,DihedralSpherical); // clang-format on #else diff --git a/src/USER-MISC/dihedral_table.h b/src/USER-MISC/dihedral_table.h index 3664d2068e..9d1ed5521f 100644 --- a/src/USER-MISC/dihedral_table.h +++ b/src/USER-MISC/dihedral_table.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(table,DihedralTable) +DihedralStyle(table,DihedralTable); // clang-format on #else diff --git a/src/USER-MISC/dihedral_table_cut.h b/src/USER-MISC/dihedral_table_cut.h index be9e6460dc..54cd58f0d2 100644 --- a/src/USER-MISC/dihedral_table_cut.h +++ b/src/USER-MISC/dihedral_table_cut.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(table/cut,DihedralTableCut) +DihedralStyle(table/cut,DihedralTableCut); // clang-format on #else diff --git a/src/USER-MISC/fix_accelerate_cos.h b/src/USER-MISC/fix_accelerate_cos.h index 6585e77b26..8e0e725469 100644 --- a/src/USER-MISC/fix_accelerate_cos.h +++ b/src/USER-MISC/fix_accelerate_cos.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(accelerate/cos,FixAccelerateCos) +FixStyle(accelerate/cos,FixAccelerateCos); // clang-format on #else diff --git a/src/USER-MISC/fix_addtorque.h b/src/USER-MISC/fix_addtorque.h index 3a0ef7cbc6..d37c14ae25 100644 --- a/src/USER-MISC/fix_addtorque.h +++ b/src/USER-MISC/fix_addtorque.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(addtorque,FixAddTorque) +FixStyle(addtorque,FixAddTorque); // clang-format on #else diff --git a/src/USER-MISC/fix_ave_correlate_long.h b/src/USER-MISC/fix_ave_correlate_long.h index 76ded10d51..d5137d0ae4 100644 --- a/src/USER-MISC/fix_ave_correlate_long.h +++ b/src/USER-MISC/fix_ave_correlate_long.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ave/correlate/long,FixAveCorrelateLong) +FixStyle(ave/correlate/long,FixAveCorrelateLong); // clang-format on #else diff --git a/src/USER-MISC/fix_electron_stopping.h b/src/USER-MISC/fix_electron_stopping.h index c470cb46c5..5fd85a7a07 100644 --- a/src/USER-MISC/fix_electron_stopping.h +++ b/src/USER-MISC/fix_electron_stopping.h @@ -18,7 +18,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(electron/stopping,FixElectronStopping) +FixStyle(electron/stopping,FixElectronStopping); // clang-format on #else diff --git a/src/USER-MISC/fix_electron_stopping_fit.h b/src/USER-MISC/fix_electron_stopping_fit.h index b3231ebedf..7c0b5b0c10 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.h +++ b/src/USER-MISC/fix_electron_stopping_fit.h @@ -18,7 +18,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(electron/stopping/fit,FixElectronStoppingFit) +FixStyle(electron/stopping/fit,FixElectronStoppingFit); // clang-format on #else diff --git a/src/USER-MISC/fix_ffl.h b/src/USER-MISC/fix_ffl.h index f93dcf9c43..325a85c8da 100644 --- a/src/USER-MISC/fix_ffl.h +++ b/src/USER-MISC/fix_ffl.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ffl,FixFFL) +FixStyle(ffl,FixFFL); // clang-format on #else diff --git a/src/USER-MISC/fix_filter_corotate.h b/src/USER-MISC/fix_filter_corotate.h index 9d6721f6a5..8b1b0a6830 100644 --- a/src/USER-MISC/fix_filter_corotate.h +++ b/src/USER-MISC/fix_filter_corotate.h @@ -18,7 +18,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(filter/corotate,FixFilterCorotate) +FixStyle(filter/corotate,FixFilterCorotate); // clang-format on #else diff --git a/src/USER-MISC/fix_flow_gauss.h b/src/USER-MISC/fix_flow_gauss.h index d18cc5cca2..6c772a0ae5 100644 --- a/src/USER-MISC/fix_flow_gauss.h +++ b/src/USER-MISC/fix_flow_gauss.h @@ -15,7 +15,7 @@ ------------------------------------------------------------------------- */ #ifdef FIX_CLASS // clang-format off -FixStyle(flow/gauss,FixFlowGauss) +FixStyle(flow/gauss,FixFlowGauss); // clang-format on #else diff --git a/src/USER-MISC/fix_gle.h b/src/USER-MISC/fix_gle.h index de7993d95f..34a3932d2a 100644 --- a/src/USER-MISC/fix_gle.h +++ b/src/USER-MISC/fix_gle.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(gle,FixGLE) +FixStyle(gle,FixGLE); // clang-format on #else diff --git a/src/USER-MISC/fix_grem.h b/src/USER-MISC/fix_grem.h index d77333ae2d..287da4aec2 100644 --- a/src/USER-MISC/fix_grem.h +++ b/src/USER-MISC/fix_grem.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(grem,FixGrem) +FixStyle(grem,FixGrem); // clang-format on #else diff --git a/src/USER-MISC/fix_imd.h b/src/USER-MISC/fix_imd.h index 7ea85c1949..14cabf81fc 100644 --- a/src/USER-MISC/fix_imd.h +++ b/src/USER-MISC/fix_imd.h @@ -43,7 +43,7 @@ negotiate an appropriate license for such distribution." #ifdef FIX_CLASS // clang-format off -FixStyle(imd,FixIMD) +FixStyle(imd,FixIMD); // clang-format on #else diff --git a/src/USER-MISC/fix_ipi.h b/src/USER-MISC/fix_ipi.h index d61c06c42f..c87d2b92d5 100644 --- a/src/USER-MISC/fix_ipi.h +++ b/src/USER-MISC/fix_ipi.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ipi,FixIPI) +FixStyle(ipi,FixIPI); // clang-format on #else diff --git a/src/USER-MISC/fix_momentum_chunk.h b/src/USER-MISC/fix_momentum_chunk.h index 7036747046..36e5f51bec 100644 --- a/src/USER-MISC/fix_momentum_chunk.h +++ b/src/USER-MISC/fix_momentum_chunk.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(momentum/chunk,FixMomentumChunk) +FixStyle(momentum/chunk,FixMomentumChunk); // clang-format on #else diff --git a/src/USER-MISC/fix_npt_cauchy.h b/src/USER-MISC/fix_npt_cauchy.h index 97570ba675..81381fdc4e 100644 --- a/src/USER-MISC/fix_npt_cauchy.h +++ b/src/USER-MISC/fix_npt_cauchy.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/cauchy,FixNPTCauchy) +FixStyle(npt/cauchy,FixNPTCauchy); // clang-format on #else diff --git a/src/USER-MISC/fix_nvk.h b/src/USER-MISC/fix_nvk.h index b749ee8869..e4817c3552 100644 --- a/src/USER-MISC/fix_nvk.h +++ b/src/USER-MISC/fix_nvk.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvk,FixNVK) +FixStyle(nvk,FixNVK); // clang-format on #else diff --git a/src/USER-MISC/fix_orient_eco.h b/src/USER-MISC/fix_orient_eco.h index a222694294..f145b0277d 100644 --- a/src/USER-MISC/fix_orient_eco.h +++ b/src/USER-MISC/fix_orient_eco.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(orient/eco,FixOrientECO) +FixStyle(orient/eco,FixOrientECO); // clang-format on #else diff --git a/src/USER-MISC/fix_pafi.h b/src/USER-MISC/fix_pafi.h index 43f31b0b3c..613aeb944f 100644 --- a/src/USER-MISC/fix_pafi.h +++ b/src/USER-MISC/fix_pafi.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(pafi,FixPAFI) +FixStyle(pafi,FixPAFI); // clang-format on #else diff --git a/src/USER-MISC/fix_pimd.h b/src/USER-MISC/fix_pimd.h index e2e0b8b551..60ff0912ec 100644 --- a/src/USER-MISC/fix_pimd.h +++ b/src/USER-MISC/fix_pimd.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(pimd,FixPIMD) +FixStyle(pimd,FixPIMD); // clang-format on #else diff --git a/src/USER-MISC/fix_propel_self.h b/src/USER-MISC/fix_propel_self.h index 4a95d1c7e1..e284f1f893 100644 --- a/src/USER-MISC/fix_propel_self.h +++ b/src/USER-MISC/fix_propel_self.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(propel/self,FixPropelSelf) +FixStyle(propel/self,FixPropelSelf); // clang-format on #else diff --git a/src/USER-MISC/fix_rhok.h b/src/USER-MISC/fix_rhok.h index 05bfa6eed1..b43df04308 100644 --- a/src/USER-MISC/fix_rhok.h +++ b/src/USER-MISC/fix_rhok.h @@ -11,7 +11,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rhok,FixRhok) +FixStyle(rhok,FixRhok); // clang-format on #else diff --git a/src/USER-MISC/fix_smd.h b/src/USER-MISC/fix_smd.h index a709ec4adc..46b2c31cfc 100644 --- a/src/USER-MISC/fix_smd.h +++ b/src/USER-MISC/fix_smd.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(smd,FixSMD) +FixStyle(smd,FixSMD); // clang-format on #else diff --git a/src/USER-MISC/fix_srp.h b/src/USER-MISC/fix_srp.h index c2daa78fa8..407f8f7103 100644 --- a/src/USER-MISC/fix_srp.h +++ b/src/USER-MISC/fix_srp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(SRP,FixSRP) +FixStyle(SRP,FixSRP); // clang-format on #else diff --git a/src/USER-MISC/fix_ti_spring.h b/src/USER-MISC/fix_ti_spring.h index 038876914f..f474ae8873 100644 --- a/src/USER-MISC/fix_ti_spring.h +++ b/src/USER-MISC/fix_ti_spring.h @@ -20,7 +20,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ti/spring,FixTISpring) +FixStyle(ti/spring,FixTISpring); // clang-format on #else diff --git a/src/USER-MISC/fix_ttm_mod.h b/src/USER-MISC/fix_ttm_mod.h index df58477a8f..55019652fa 100644 --- a/src/USER-MISC/fix_ttm_mod.h +++ b/src/USER-MISC/fix_ttm_mod.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ttm/mod,FixTTMMod) +FixStyle(ttm/mod,FixTTMMod); // clang-format on #else diff --git a/src/USER-MISC/fix_wall_ees.h b/src/USER-MISC/fix_wall_ees.h index 6c9bbc6ba7..4925440d41 100644 --- a/src/USER-MISC/fix_wall_ees.h +++ b/src/USER-MISC/fix_wall_ees.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/ees,FixWallEES) +FixStyle(wall/ees,FixWallEES); // clang-format on #else diff --git a/src/USER-MISC/fix_wall_reflect_stochastic.h b/src/USER-MISC/fix_wall_reflect_stochastic.h index 6cede19f77..19a09ba084 100644 --- a/src/USER-MISC/fix_wall_reflect_stochastic.h +++ b/src/USER-MISC/fix_wall_reflect_stochastic.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/reflect/stochastic,FixWallReflectStochastic) +FixStyle(wall/reflect/stochastic,FixWallReflectStochastic); // clang-format on #else diff --git a/src/USER-MISC/fix_wall_region_ees.h b/src/USER-MISC/fix_wall_region_ees.h index 03c824e362..85104e040a 100644 --- a/src/USER-MISC/fix_wall_region_ees.h +++ b/src/USER-MISC/fix_wall_region_ees.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/region/ees,FixWallRegionEES) +FixStyle(wall/region/ees,FixWallRegionEES); // clang-format on #else diff --git a/src/USER-MISC/improper_cossq.h b/src/USER-MISC/improper_cossq.h index 92dd268967..207fbdf4bf 100644 --- a/src/USER-MISC/improper_cossq.h +++ b/src/USER-MISC/improper_cossq.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(cossq,ImproperCossq) +ImproperStyle(cossq,ImproperCossq); // clang-format on #else diff --git a/src/USER-MISC/improper_distance.h b/src/USER-MISC/improper_distance.h index 2e178112c9..86438ca2bf 100644 --- a/src/USER-MISC/improper_distance.h +++ b/src/USER-MISC/improper_distance.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(distance,ImproperDistance) +ImproperStyle(distance,ImproperDistance); // clang-format on #else diff --git a/src/USER-MISC/improper_fourier.h b/src/USER-MISC/improper_fourier.h index aa55894354..3ff9baac9e 100644 --- a/src/USER-MISC/improper_fourier.h +++ b/src/USER-MISC/improper_fourier.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(fourier,ImproperFourier) +ImproperStyle(fourier,ImproperFourier); // clang-format on #else diff --git a/src/USER-MISC/improper_ring.h b/src/USER-MISC/improper_ring.h index 602214d076..2668c44a59 100644 --- a/src/USER-MISC/improper_ring.h +++ b/src/USER-MISC/improper_ring.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(ring,ImproperRing) +ImproperStyle(ring,ImproperRing); // clang-format on #else diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h index c1c4b1f066..21cea32005 100644 --- a/src/USER-MISC/pair_agni.h +++ b/src/USER-MISC/pair_agni.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(agni,PairAGNI) +PairStyle(agni,PairAGNI); // clang-format on #else diff --git a/src/USER-MISC/pair_buck_mdf.h b/src/USER-MISC/pair_buck_mdf.h index 58d49b37f7..7226f2090e 100644 --- a/src/USER-MISC/pair_buck_mdf.h +++ b/src/USER-MISC/pair_buck_mdf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/mdf,PairBuckMDF) +PairStyle(buck/mdf,PairBuckMDF); // clang-format on #else diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h index 4a7470912c..fcdff5016a 100644 --- a/src/USER-MISC/pair_cosine_squared.h +++ b/src/USER-MISC/pair_cosine_squared.h @@ -16,7 +16,7 @@ #ifdef PAIR_CLASS -PairStyle(cosine/squared, PairCosineSquared) +PairStyle(cosine/squared, PairCosineSquared); #else diff --git a/src/USER-MISC/pair_coul_diel.h b/src/USER-MISC/pair_coul_diel.h index 61504a9509..48ee3ab8da 100644 --- a/src/USER-MISC/pair_coul_diel.h +++ b/src/USER-MISC/pair_coul_diel.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/diel,PairCoulDiel) +PairStyle(coul/diel,PairCoulDiel); // clang-format on #else diff --git a/src/USER-MISC/pair_coul_shield.h b/src/USER-MISC/pair_coul_shield.h index 1b0d16caef..3282b504c6 100644 --- a/src/USER-MISC/pair_coul_shield.h +++ b/src/USER-MISC/pair_coul_shield.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/shield,PairCoulShield) +PairStyle(coul/shield,PairCoulShield); // clang-format on #else diff --git a/src/USER-MISC/pair_coul_slater_cut.h b/src/USER-MISC/pair_coul_slater_cut.h index bbf9f0fac5..448090b485 100644 --- a/src/USER-MISC/pair_coul_slater_cut.h +++ b/src/USER-MISC/pair_coul_slater_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/slater/cut,PairCoulSlaterCut) +PairStyle(coul/slater/cut,PairCoulSlaterCut); // clang-format on #else diff --git a/src/USER-MISC/pair_coul_slater_long.h b/src/USER-MISC/pair_coul_slater_long.h index 17867fb956..1619c95838 100644 --- a/src/USER-MISC/pair_coul_slater_long.h +++ b/src/USER-MISC/pair_coul_slater_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/slater/long,PairCoulSlaterLong) +PairStyle(coul/slater/long,PairCoulSlaterLong); // clang-format on #else diff --git a/src/USER-MISC/pair_dpd_ext.h b/src/USER-MISC/pair_dpd_ext.h index fabb95b773..abaef8d970 100644 --- a/src/USER-MISC/pair_dpd_ext.h +++ b/src/USER-MISC/pair_dpd_ext.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - -PairStyle(dpd/ext,PairDPDExt) - +// clang-format off +PairStyle(dpd/ext,PairDPDExt); +// clang-format on #else #ifndef LMP_PAIR_DPD_EXT_H diff --git a/src/USER-MISC/pair_dpd_ext_tstat.h b/src/USER-MISC/pair_dpd_ext_tstat.h index 23cdd1d3c7..a7959480cc 100644 --- a/src/USER-MISC/pair_dpd_ext_tstat.h +++ b/src/USER-MISC/pair_dpd_ext_tstat.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - -PairStyle(dpd/ext/tstat,PairDPDExtTstat) - +// clang-format off +PairStyle(dpd/ext/tstat,PairDPDExtTstat); +// clang-format on #else #ifndef LMP_PAIR_DPD_EXT_TSTAT_H diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index ea783e3398..1547d4b80c 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -23,7 +23,7 @@ #ifdef PAIR_CLASS -PairStyle(drip, PairDRIP) +PairStyle(drip, PairDRIP); #else diff --git a/src/USER-MISC/pair_e3b.h b/src/USER-MISC/pair_e3b.h index b8dee9ba00..e901a9763a 100644 --- a/src/USER-MISC/pair_e3b.h +++ b/src/USER-MISC/pair_e3b.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(e3b,PairE3B) +PairStyle(e3b,PairE3B); // clang-format on #else diff --git a/src/USER-MISC/pair_edip.h b/src/USER-MISC/pair_edip.h index f167780be9..9111003f18 100644 --- a/src/USER-MISC/pair_edip.h +++ b/src/USER-MISC/pair_edip.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(edip,PairEDIP) +PairStyle(edip,PairEDIP); // clang-format on #else diff --git a/src/USER-MISC/pair_edip_multi.h b/src/USER-MISC/pair_edip_multi.h index d2402f27f2..7c0077c362 100644 --- a/src/USER-MISC/pair_edip_multi.h +++ b/src/USER-MISC/pair_edip_multi.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(edip/multi,PairEDIPMulti) +PairStyle(edip/multi,PairEDIPMulti); // clang-format on #else diff --git a/src/USER-MISC/pair_extep.h b/src/USER-MISC/pair_extep.h index 3d9168ee92..da0ca88900 100644 --- a/src/USER-MISC/pair_extep.h +++ b/src/USER-MISC/pair_extep.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(extep,PairExTeP) +PairStyle(extep,PairExTeP); // clang-format on #else diff --git a/src/USER-MISC/pair_gauss_cut.h b/src/USER-MISC/pair_gauss_cut.h index 906fcbcb13..ace3eaf4ca 100644 --- a/src/USER-MISC/pair_gauss_cut.h +++ b/src/USER-MISC/pair_gauss_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gauss/cut,PairGaussCut) +PairStyle(gauss/cut,PairGaussCut); // clang-format on #else diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h index dd5314d22e..64c72b158d 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.h +++ b/src/USER-MISC/pair_ilp_graphene_hbn.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN) +PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN); // clang-format on #else diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h index 4fadc94a4f..95efe5ffd2 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(kolmogorov/crespi/full,PairKolmogorovCrespiFull) +PairStyle(kolmogorov/crespi/full,PairKolmogorovCrespiFull); // clang-format on #else diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.h b/src/USER-MISC/pair_kolmogorov_crespi_z.h index 30a7d4cfba..b3da85456b 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(kolmogorov/crespi/z,PairKolmogorovCrespiZ) +PairStyle(kolmogorov/crespi/z,PairKolmogorovCrespiZ); // clang-format on #else diff --git a/src/USER-MISC/pair_lebedeva_z.h b/src/USER-MISC/pair_lebedeva_z.h index 821399ddbc..fb15e39514 100644 --- a/src/USER-MISC/pair_lebedeva_z.h +++ b/src/USER-MISC/pair_lebedeva_z.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lebedeva/z,PairLebedevaZ) +PairStyle(lebedeva/z,PairLebedevaZ); // clang-format on #else diff --git a/src/USER-MISC/pair_lennard_mdf.h b/src/USER-MISC/pair_lennard_mdf.h index 580700c13a..c050258d95 100644 --- a/src/USER-MISC/pair_lennard_mdf.h +++ b/src/USER-MISC/pair_lennard_mdf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lennard/mdf,PairLennardMDF) +PairStyle(lennard/mdf,PairLennardMDF); // clang-format on #else diff --git a/src/USER-MISC/pair_list.h b/src/USER-MISC/pair_list.h index 4c9f55a604..b23da7f2f5 100644 --- a/src/USER-MISC/pair_list.h +++ b/src/USER-MISC/pair_list.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(list,PairList) +PairStyle(list,PairList); // clang-format on #else diff --git a/src/USER-MISC/pair_lj_expand_coul_long.h b/src/USER-MISC/pair_lj_expand_coul_long.h index 3b5b5ce1dd..6d7b6c65e6 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.h +++ b/src/USER-MISC/pair_lj_expand_coul_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/expand/coul/long,PairLJExpandCoulLong) +PairStyle(lj/expand/coul/long,PairLJExpandCoulLong); // clang-format on #else diff --git a/src/USER-MISC/pair_lj_mdf.h b/src/USER-MISC/pair_lj_mdf.h index 549334a938..1d63e8bf85 100644 --- a/src/USER-MISC/pair_lj_mdf.h +++ b/src/USER-MISC/pair_lj_mdf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/mdf,PairLJMDF) +PairStyle(lj/mdf,PairLJMDF); // clang-format on #else diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.h b/src/USER-MISC/pair_lj_sf_dipole_sf.h index 8cc7bb1ba7..6a64fda6f3 100644 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.h +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sf/dipole/sf,PairLJSFDipoleSF) +PairStyle(lj/sf/dipole/sf,PairLJSFDipoleSF); // clang-format on #else diff --git a/src/USER-MISC/pair_local_density.h b/src/USER-MISC/pair_local_density.h index e15960beec..8689f3c724 100644 --- a/src/USER-MISC/pair_local_density.h +++ b/src/USER-MISC/pair_local_density.h @@ -18,7 +18,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(local/density,PairLocalDensity) +PairStyle(local/density,PairLocalDensity); // clang-format on #else diff --git a/src/USER-MISC/pair_meam_spline.h b/src/USER-MISC/pair_meam_spline.h index 68c5fa2ab1..e8d43711a3 100644 --- a/src/USER-MISC/pair_meam_spline.h +++ b/src/USER-MISC/pair_meam_spline.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(meam/spline,PairMEAMSpline) +PairStyle(meam/spline,PairMEAMSpline); // clang-format on #else diff --git a/src/USER-MISC/pair_meam_sw_spline.h b/src/USER-MISC/pair_meam_sw_spline.h index 541c4556a8..07736f74e1 100644 --- a/src/USER-MISC/pair_meam_sw_spline.h +++ b/src/USER-MISC/pair_meam_sw_spline.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(meam/sw/spline,PairMEAMSWSpline) +PairStyle(meam/sw/spline,PairMEAMSWSpline); // clang-format on #else diff --git a/src/USER-MISC/pair_momb.h b/src/USER-MISC/pair_momb.h index 941f3235c1..7e94a0ceef 100644 --- a/src/USER-MISC/pair_momb.h +++ b/src/USER-MISC/pair_momb.h @@ -15,7 +15,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(momb,PairMomb) +PairStyle(momb,PairMomb); // clang-format on #else diff --git a/src/USER-MISC/pair_morse_smooth_linear.h b/src/USER-MISC/pair_morse_smooth_linear.h index 921a192b78..ab371ed077 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.h +++ b/src/USER-MISC/pair_morse_smooth_linear.h @@ -15,7 +15,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(morse/smooth/linear,PairMorseSmoothLinear) +PairStyle(morse/smooth/linear,PairMorseSmoothLinear); // clang-format on #else diff --git a/src/USER-MISC/pair_srp.h b/src/USER-MISC/pair_srp.h index 86f0b50349..77de81adcb 100644 --- a/src/USER-MISC/pair_srp.h +++ b/src/USER-MISC/pair_srp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(srp,PairSRP) +PairStyle(srp,PairSRP); // clang-format on #else diff --git a/src/USER-MISC/pair_tersoff_table.h b/src/USER-MISC/pair_tersoff_table.h index f43b92fc4a..e130c6fe0b 100644 --- a/src/USER-MISC/pair_tersoff_table.h +++ b/src/USER-MISC/pair_tersoff_table.h @@ -22,7 +22,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/table,PairTersoffTable) +PairStyle(tersoff/table,PairTersoffTable); // clang-format on #else diff --git a/src/USER-MISC/pair_wf_cut.h b/src/USER-MISC/pair_wf_cut.h index 1cfaf3b973..7bff492b6b 100644 --- a/src/USER-MISC/pair_wf_cut.h +++ b/src/USER-MISC/pair_wf_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(wf/cut,PairWFCut) +PairStyle(wf/cut,PairWFCut); // clang-format on #else diff --git a/src/USER-MISC/temper_grem.h b/src/USER-MISC/temper_grem.h index 18a85f4d5b..77a8ea6eda 100644 --- a/src/USER-MISC/temper_grem.h +++ b/src/USER-MISC/temper_grem.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(temper/grem,TemperGrem) +CommandStyle(temper/grem,TemperGrem); // clang-format on #else diff --git a/src/USER-MISC/temper_npt.h b/src/USER-MISC/temper_npt.h index b8726519ed..a138439b0c 100644 --- a/src/USER-MISC/temper_npt.h +++ b/src/USER-MISC/temper_npt.h @@ -14,7 +14,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(temper/npt,TemperNPT) +CommandStyle(temper/npt,TemperNPT); // clang-format on #else diff --git a/src/USER-MOFFF/angle_class2_p6.h b/src/USER-MOFFF/angle_class2_p6.h index 3947186874..d413305942 100644 --- a/src/USER-MOFFF/angle_class2_p6.h +++ b/src/USER-MOFFF/angle_class2_p6.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(class2/p6,AngleClass2P6) +AngleStyle(class2/p6,AngleClass2P6); // clang-format on #else diff --git a/src/USER-MOFFF/angle_cosine_buck6d.h b/src/USER-MOFFF/angle_cosine_buck6d.h index 467abfb56a..ccbde4bbf0 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.h +++ b/src/USER-MOFFF/angle_cosine_buck6d.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS -AngleStyle(cosine/buck6d, AngleCosineBuck6d) +AngleStyle(cosine/buck6d, AngleCosineBuck6d); #else diff --git a/src/USER-MOFFF/improper_inversion_harmonic.h b/src/USER-MOFFF/improper_inversion_harmonic.h index 2ec085c8f2..f0544ccaca 100644 --- a/src/USER-MOFFF/improper_inversion_harmonic.h +++ b/src/USER-MOFFF/improper_inversion_harmonic.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(inversion/harmonic,ImproperInversionHarmonic) +ImproperStyle(inversion/harmonic,ImproperInversionHarmonic); // clang-format on #else diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h index 5d7e58f228..4222882a4e 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck6d/coul/gauss/dsf,PairBuck6dCoulGaussDSF) +PairStyle(buck6d/coul/gauss/dsf,PairBuck6dCoulGaussDSF); // clang-format on #else diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h index 3f704215e5..87f0241108 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck6d/coul/gauss/long,PairBuck6dCoulGaussLong) +PairStyle(buck6d/coul/gauss/long,PairBuck6dCoulGaussLong); // clang-format on #else diff --git a/src/USER-MOLFILE/dump_molfile.h b/src/USER-MOLFILE/dump_molfile.h index fb6cecd233..220b334f25 100644 --- a/src/USER-MOLFILE/dump_molfile.h +++ b/src/USER-MOLFILE/dump_molfile.h @@ -15,7 +15,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(molfile,DumpMolfile) +DumpStyle(molfile,DumpMolfile); // clang-format on #else diff --git a/src/USER-MOLFILE/reader_molfile.h b/src/USER-MOLFILE/reader_molfile.h index 61160dd5f1..76c5d402db 100644 --- a/src/USER-MOLFILE/reader_molfile.h +++ b/src/USER-MOLFILE/reader_molfile.h @@ -15,7 +15,7 @@ #ifdef READER_CLASS // clang-format off -ReaderStyle(molfile,ReaderMolfile) +ReaderStyle(molfile,ReaderMolfile); // clang-format on #else diff --git a/src/USER-NETCDF/dump_netcdf.h b/src/USER-NETCDF/dump_netcdf.h index a996ffc847..7598ee8aa0 100644 --- a/src/USER-NETCDF/dump_netcdf.h +++ b/src/USER-NETCDF/dump_netcdf.h @@ -19,7 +19,7 @@ #ifdef DUMP_CLASS -DumpStyle(netcdf,DumpNetCDF) +DumpStyle(netcdf,DumpNetCDF); #else diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.h b/src/USER-NETCDF/dump_netcdf_mpiio.h index 2d1cd3ca2b..d91993af4f 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.h +++ b/src/USER-NETCDF/dump_netcdf_mpiio.h @@ -19,7 +19,7 @@ #ifdef DUMP_CLASS -DumpStyle(netcdf/mpiio,DumpNetCDFMPIIO) +DumpStyle(netcdf/mpiio,DumpNetCDFMPIIO); #else diff --git a/src/USER-OMP/angle_charmm_omp.h b/src/USER-OMP/angle_charmm_omp.h index f64790bcc7..13bd91fb76 100644 --- a/src/USER-OMP/angle_charmm_omp.h +++ b/src/USER-OMP/angle_charmm_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(charmm/omp,AngleCharmmOMP) +AngleStyle(charmm/omp,AngleCharmmOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_class2_omp.h b/src/USER-OMP/angle_class2_omp.h index 651e459f9d..90f99a8347 100644 --- a/src/USER-OMP/angle_class2_omp.h +++ b/src/USER-OMP/angle_class2_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(class2/omp,AngleClass2OMP) +AngleStyle(class2/omp,AngleClass2OMP); // clang-format on #else diff --git a/src/USER-OMP/angle_cosine_delta_omp.h b/src/USER-OMP/angle_cosine_delta_omp.h index eeb0c69ef4..88b9b38412 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.h +++ b/src/USER-OMP/angle_cosine_delta_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/delta/omp,AngleCosineDeltaOMP) +AngleStyle(cosine/delta/omp,AngleCosineDeltaOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_cosine_omp.h b/src/USER-OMP/angle_cosine_omp.h index 4d2f3dcf4d..ce1534812c 100644 --- a/src/USER-OMP/angle_cosine_omp.h +++ b/src/USER-OMP/angle_cosine_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/omp,AngleCosineOMP) +AngleStyle(cosine/omp,AngleCosineOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_cosine_periodic_omp.h b/src/USER-OMP/angle_cosine_periodic_omp.h index 4a360617e8..281440e840 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.h +++ b/src/USER-OMP/angle_cosine_periodic_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/periodic/omp,AngleCosinePeriodicOMP) +AngleStyle(cosine/periodic/omp,AngleCosinePeriodicOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.h b/src/USER-OMP/angle_cosine_shift_exp_omp.h index 23db7f0060..2aff66ae80 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.h +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/shift/exp/omp,AngleCosineShiftExpOMP) +AngleStyle(cosine/shift/exp/omp,AngleCosineShiftExpOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_cosine_shift_omp.h b/src/USER-OMP/angle_cosine_shift_omp.h index 0479f5c045..451ab35258 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.h +++ b/src/USER-OMP/angle_cosine_shift_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/shift/omp,AngleCosineShiftOMP) +AngleStyle(cosine/shift/omp,AngleCosineShiftOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_cosine_squared_omp.h b/src/USER-OMP/angle_cosine_squared_omp.h index 0f6c2ac0d8..f0463cabc4 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.h +++ b/src/USER-OMP/angle_cosine_squared_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cosine/squared/omp,AngleCosineSquaredOMP) +AngleStyle(cosine/squared/omp,AngleCosineSquaredOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_dipole_omp.h b/src/USER-OMP/angle_dipole_omp.h index 924b567437..ddb274c6fb 100644 --- a/src/USER-OMP/angle_dipole_omp.h +++ b/src/USER-OMP/angle_dipole_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(dipole/omp,AngleDipoleOMP) +AngleStyle(dipole/omp,AngleDipoleOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_fourier_omp.h b/src/USER-OMP/angle_fourier_omp.h index 2e14c430a6..1a94f39a41 100644 --- a/src/USER-OMP/angle_fourier_omp.h +++ b/src/USER-OMP/angle_fourier_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(fourier/omp,AngleFourierOMP) +AngleStyle(fourier/omp,AngleFourierOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_fourier_simple_omp.h b/src/USER-OMP/angle_fourier_simple_omp.h index 266e4ec319..5c86d71bde 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.h +++ b/src/USER-OMP/angle_fourier_simple_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(fourier/simple/omp,AngleFourierSimpleOMP) +AngleStyle(fourier/simple/omp,AngleFourierSimpleOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_harmonic_omp.h b/src/USER-OMP/angle_harmonic_omp.h index 3293e2c625..be9acd56b4 100644 --- a/src/USER-OMP/angle_harmonic_omp.h +++ b/src/USER-OMP/angle_harmonic_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(harmonic/omp,AngleHarmonicOMP) +AngleStyle(harmonic/omp,AngleHarmonicOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_quartic_omp.h b/src/USER-OMP/angle_quartic_omp.h index dad8cc32f4..cc69bd2364 100644 --- a/src/USER-OMP/angle_quartic_omp.h +++ b/src/USER-OMP/angle_quartic_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(quartic/omp,AngleQuarticOMP) +AngleStyle(quartic/omp,AngleQuarticOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_sdk_omp.h b/src/USER-OMP/angle_sdk_omp.h index 701345c5db..c9e10cec4a 100644 --- a/src/USER-OMP/angle_sdk_omp.h +++ b/src/USER-OMP/angle_sdk_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(sdk/omp,AngleSDKOMP) +AngleStyle(sdk/omp,AngleSDKOMP); // clang-format on #else diff --git a/src/USER-OMP/angle_table_omp.h b/src/USER-OMP/angle_table_omp.h index 07aa4364b9..372e07c17e 100644 --- a/src/USER-OMP/angle_table_omp.h +++ b/src/USER-OMP/angle_table_omp.h @@ -17,7 +17,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(table/omp,AngleTableOMP) +AngleStyle(table/omp,AngleTableOMP); // clang-format on #else diff --git a/src/USER-OMP/bond_class2_omp.h b/src/USER-OMP/bond_class2_omp.h index 861950efdb..9d77525a03 100644 --- a/src/USER-OMP/bond_class2_omp.h +++ b/src/USER-OMP/bond_class2_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(class2/omp,BondClass2OMP) +BondStyle(class2/omp,BondClass2OMP); // clang-format on #else diff --git a/src/USER-OMP/bond_fene_expand_omp.h b/src/USER-OMP/bond_fene_expand_omp.h index 4bee237a47..5588cdc9c1 100644 --- a/src/USER-OMP/bond_fene_expand_omp.h +++ b/src/USER-OMP/bond_fene_expand_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(fene/expand/omp,BondFENEExpandOMP) +BondStyle(fene/expand/omp,BondFENEExpandOMP); // clang-format on #else diff --git a/src/USER-OMP/bond_fene_omp.h b/src/USER-OMP/bond_fene_omp.h index 3f697e5fec..496b285a41 100644 --- a/src/USER-OMP/bond_fene_omp.h +++ b/src/USER-OMP/bond_fene_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(fene/omp,BondFENEOMP) +BondStyle(fene/omp,BondFENEOMP); // clang-format on #else diff --git a/src/USER-OMP/bond_gromos_omp.h b/src/USER-OMP/bond_gromos_omp.h index d41f77c012..acd9260bf2 100644 --- a/src/USER-OMP/bond_gromos_omp.h +++ b/src/USER-OMP/bond_gromos_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(gromos/omp,BondGromosOMP) +BondStyle(gromos/omp,BondGromosOMP); // clang-format on #else diff --git a/src/USER-OMP/bond_harmonic_omp.h b/src/USER-OMP/bond_harmonic_omp.h index 20f6df0e1c..9015480f2e 100644 --- a/src/USER-OMP/bond_harmonic_omp.h +++ b/src/USER-OMP/bond_harmonic_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(harmonic/omp,BondHarmonicOMP) +BondStyle(harmonic/omp,BondHarmonicOMP); // clang-format on #else diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.h b/src/USER-OMP/bond_harmonic_shift_cut_omp.h index 3ebd452a79..3905c4280b 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.h +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(harmonic/shift/cut/omp,BondHarmonicShiftCutOMP) +BondStyle(harmonic/shift/cut/omp,BondHarmonicShiftCutOMP); // clang-format on #else diff --git a/src/USER-OMP/bond_harmonic_shift_omp.h b/src/USER-OMP/bond_harmonic_shift_omp.h index f38097ff00..341c8390e8 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.h +++ b/src/USER-OMP/bond_harmonic_shift_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(harmonic/shift/omp,BondHarmonicShiftOMP) +BondStyle(harmonic/shift/omp,BondHarmonicShiftOMP); // clang-format on #else diff --git a/src/USER-OMP/bond_morse_omp.h b/src/USER-OMP/bond_morse_omp.h index 97c9ed7b2d..e733a15280 100644 --- a/src/USER-OMP/bond_morse_omp.h +++ b/src/USER-OMP/bond_morse_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(morse/omp,BondMorseOMP) +BondStyle(morse/omp,BondMorseOMP); // clang-format on #else diff --git a/src/USER-OMP/bond_nonlinear_omp.h b/src/USER-OMP/bond_nonlinear_omp.h index ad4ed3c46a..d41e7abf5c 100644 --- a/src/USER-OMP/bond_nonlinear_omp.h +++ b/src/USER-OMP/bond_nonlinear_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(nonlinear/omp,BondNonlinearOMP) +BondStyle(nonlinear/omp,BondNonlinearOMP); // clang-format on #else diff --git a/src/USER-OMP/bond_quartic_omp.h b/src/USER-OMP/bond_quartic_omp.h index 30eb737bf4..9840a0d8ac 100644 --- a/src/USER-OMP/bond_quartic_omp.h +++ b/src/USER-OMP/bond_quartic_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(quartic/omp,BondQuarticOMP) +BondStyle(quartic/omp,BondQuarticOMP); // clang-format on #else diff --git a/src/USER-OMP/bond_table_omp.h b/src/USER-OMP/bond_table_omp.h index 596b5d76b5..f3716aa006 100644 --- a/src/USER-OMP/bond_table_omp.h +++ b/src/USER-OMP/bond_table_omp.h @@ -17,7 +17,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(table/omp,BondTableOMP) +BondStyle(table/omp,BondTableOMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_charmm_omp.h b/src/USER-OMP/dihedral_charmm_omp.h index 686b127922..c9b2c47bc3 100644 --- a/src/USER-OMP/dihedral_charmm_omp.h +++ b/src/USER-OMP/dihedral_charmm_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(charmm/omp,DihedralCharmmOMP) +DihedralStyle(charmm/omp,DihedralCharmmOMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_class2_omp.h b/src/USER-OMP/dihedral_class2_omp.h index 281613429d..6252e531e3 100644 --- a/src/USER-OMP/dihedral_class2_omp.h +++ b/src/USER-OMP/dihedral_class2_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(class2/omp,DihedralClass2OMP) +DihedralStyle(class2/omp,DihedralClass2OMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h b/src/USER-OMP/dihedral_cosine_shift_exp_omp.h index 86df4ae736..eba0dd1462 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h +++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(cosine/shift/exp/omp,DihedralCosineShiftExpOMP) +DihedralStyle(cosine/shift/exp/omp,DihedralCosineShiftExpOMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_fourier_omp.h b/src/USER-OMP/dihedral_fourier_omp.h index 717cb32ac5..75211b9567 100644 --- a/src/USER-OMP/dihedral_fourier_omp.h +++ b/src/USER-OMP/dihedral_fourier_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(fourier/omp,DihedralFourierOMP) +DihedralStyle(fourier/omp,DihedralFourierOMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_harmonic_omp.h b/src/USER-OMP/dihedral_harmonic_omp.h index 2e09291036..5025effcf0 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.h +++ b/src/USER-OMP/dihedral_harmonic_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(harmonic/omp,DihedralHarmonicOMP) +DihedralStyle(harmonic/omp,DihedralHarmonicOMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_helix_omp.h b/src/USER-OMP/dihedral_helix_omp.h index 77f6bb1adc..b356eba837 100644 --- a/src/USER-OMP/dihedral_helix_omp.h +++ b/src/USER-OMP/dihedral_helix_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(helix/omp,DihedralHelixOMP) +DihedralStyle(helix/omp,DihedralHelixOMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.h b/src/USER-OMP/dihedral_multi_harmonic_omp.h index 5bb5e16380..a172650e46 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.h +++ b/src/USER-OMP/dihedral_multi_harmonic_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(multi/harmonic/omp,DihedralMultiHarmonicOMP) +DihedralStyle(multi/harmonic/omp,DihedralMultiHarmonicOMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_nharmonic_omp.h b/src/USER-OMP/dihedral_nharmonic_omp.h index 7046b94a25..6b9c90e308 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.h +++ b/src/USER-OMP/dihedral_nharmonic_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(nharmonic/omp,DihedralNHarmonicOMP) +DihedralStyle(nharmonic/omp,DihedralNHarmonicOMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_opls_omp.h b/src/USER-OMP/dihedral_opls_omp.h index f79a4554be..70ae7c989e 100644 --- a/src/USER-OMP/dihedral_opls_omp.h +++ b/src/USER-OMP/dihedral_opls_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(opls/omp,DihedralOPLSOMP) +DihedralStyle(opls/omp,DihedralOPLSOMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_quadratic_omp.h b/src/USER-OMP/dihedral_quadratic_omp.h index 587921db97..a62f009c1a 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.h +++ b/src/USER-OMP/dihedral_quadratic_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(quadratic/omp,DihedralQuadraticOMP) +DihedralStyle(quadratic/omp,DihedralQuadraticOMP); // clang-format on #else diff --git a/src/USER-OMP/dihedral_table_omp.h b/src/USER-OMP/dihedral_table_omp.h index bf20e8791a..fa60de1614 100644 --- a/src/USER-OMP/dihedral_table_omp.h +++ b/src/USER-OMP/dihedral_table_omp.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(table/omp,DihedralTableOMP) +DihedralStyle(table/omp,DihedralTableOMP); // clang-format on #else diff --git a/src/USER-OMP/ewald_omp.h b/src/USER-OMP/ewald_omp.h index e9b07cbb8e..40ae69435d 100644 --- a/src/USER-OMP/ewald_omp.h +++ b/src/USER-OMP/ewald_omp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(ewald/omp,EwaldOMP) +KSpaceStyle(ewald/omp,EwaldOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_gravity_omp.h b/src/USER-OMP/fix_gravity_omp.h index 13f321fcb8..08361588db 100644 --- a/src/USER-OMP/fix_gravity_omp.h +++ b/src/USER-OMP/fix_gravity_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(gravity/omp,FixGravityOMP) +FixStyle(gravity/omp,FixGravityOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_neigh_history_omp.h b/src/USER-OMP/fix_neigh_history_omp.h index 3ad24ee71b..d50d85f524 100644 --- a/src/USER-OMP/fix_neigh_history_omp.h +++ b/src/USER-OMP/fix_neigh_history_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(NEIGH_HISTORY/omp,FixNeighHistoryOMP) +FixStyle(NEIGH_HISTORY/omp,FixNeighHistoryOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_nph_asphere_omp.h b/src/USER-OMP/fix_nph_asphere_omp.h index e18c2e8540..8d7f3288fd 100644 --- a/src/USER-OMP/fix_nph_asphere_omp.h +++ b/src/USER-OMP/fix_nph_asphere_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nph/asphere/omp,FixNPHAsphereOMP) +FixStyle(nph/asphere/omp,FixNPHAsphereOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_nph_omp.h b/src/USER-OMP/fix_nph_omp.h index 20c1d5d69f..a6542b9087 100644 --- a/src/USER-OMP/fix_nph_omp.h +++ b/src/USER-OMP/fix_nph_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nph/omp,FixNPHOMP) +FixStyle(nph/omp,FixNPHOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_nph_sphere_omp.h b/src/USER-OMP/fix_nph_sphere_omp.h index 8bef158c5e..dc2018bc81 100644 --- a/src/USER-OMP/fix_nph_sphere_omp.h +++ b/src/USER-OMP/fix_nph_sphere_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nph/sphere/omp,FixNPHSphereOMP) +FixStyle(nph/sphere/omp,FixNPHSphereOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_npt_asphere_omp.h b/src/USER-OMP/fix_npt_asphere_omp.h index 988f5d99ae..a6f922fe34 100644 --- a/src/USER-OMP/fix_npt_asphere_omp.h +++ b/src/USER-OMP/fix_npt_asphere_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/asphere/omp,FixNPTAsphereOMP) +FixStyle(npt/asphere/omp,FixNPTAsphereOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_npt_omp.h b/src/USER-OMP/fix_npt_omp.h index 5f2c6e3246..eb2bb3feb7 100644 --- a/src/USER-OMP/fix_npt_omp.h +++ b/src/USER-OMP/fix_npt_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/omp,FixNPTOMP) +FixStyle(npt/omp,FixNPTOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_npt_sphere_omp.h b/src/USER-OMP/fix_npt_sphere_omp.h index 963e9880c2..73e2a599db 100644 --- a/src/USER-OMP/fix_npt_sphere_omp.h +++ b/src/USER-OMP/fix_npt_sphere_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/sphere/omp,FixNPTSphereOMP) +FixStyle(npt/sphere/omp,FixNPTSphereOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_nve_omp.h b/src/USER-OMP/fix_nve_omp.h index 32bb31a7de..9cf07ea0b1 100644 --- a/src/USER-OMP/fix_nve_omp.h +++ b/src/USER-OMP/fix_nve_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/omp,FixNVEOMP) +FixStyle(nve/omp,FixNVEOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_nve_sphere_omp.h b/src/USER-OMP/fix_nve_sphere_omp.h index 31b05e9c38..590cd16466 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.h +++ b/src/USER-OMP/fix_nve_sphere_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/sphere/omp,FixNVESphereOMP) +FixStyle(nve/sphere/omp,FixNVESphereOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_nvt_asphere_omp.h b/src/USER-OMP/fix_nvt_asphere_omp.h index 86a062272f..d39b84583e 100644 --- a/src/USER-OMP/fix_nvt_asphere_omp.h +++ b/src/USER-OMP/fix_nvt_asphere_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/asphere/omp,FixNVTAsphereOMP) +FixStyle(nvt/asphere/omp,FixNVTAsphereOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_nvt_omp.h b/src/USER-OMP/fix_nvt_omp.h index 54d41a3d24..915a89adf8 100644 --- a/src/USER-OMP/fix_nvt_omp.h +++ b/src/USER-OMP/fix_nvt_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/omp,FixNVTOMP) +FixStyle(nvt/omp,FixNVTOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_nvt_sllod_omp.h b/src/USER-OMP/fix_nvt_sllod_omp.h index f768b84e66..7828b64e71 100644 --- a/src/USER-OMP/fix_nvt_sllod_omp.h +++ b/src/USER-OMP/fix_nvt_sllod_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/sllod/omp,FixNVTSllodOMP) +FixStyle(nvt/sllod/omp,FixNVTSllodOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_nvt_sphere_omp.h b/src/USER-OMP/fix_nvt_sphere_omp.h index 57c3a9b3e3..0ef78bc942 100644 --- a/src/USER-OMP/fix_nvt_sphere_omp.h +++ b/src/USER-OMP/fix_nvt_sphere_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/sphere/omp,FixNVTSphereOMP) +FixStyle(nvt/sphere/omp,FixNVTSphereOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_omp.h b/src/USER-OMP/fix_omp.h index be056f396e..0db3497d41 100644 --- a/src/USER-OMP/fix_omp.h +++ b/src/USER-OMP/fix_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(OMP,FixOMP) +FixStyle(OMP,FixOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_peri_neigh_omp.h b/src/USER-OMP/fix_peri_neigh_omp.h index 4b511295bf..179ce7280b 100644 --- a/src/USER-OMP/fix_peri_neigh_omp.h +++ b/src/USER-OMP/fix_peri_neigh_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(PERI_NEIGH_OMP,FixPeriNeighOMP) +FixStyle(PERI_NEIGH_OMP,FixPeriNeighOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_qeq_comb_omp.h b/src/USER-OMP/fix_qeq_comb_omp.h index ccedccc826..f9dd6297a0 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.h +++ b/src/USER-OMP/fix_qeq_comb_omp.h @@ -8,7 +8,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/comb/omp,FixQEQCombOMP) +FixStyle(qeq/comb/omp,FixQEQCombOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_qeq_reax_omp.h b/src/USER-OMP/fix_qeq_reax_omp.h index f503ef63ab..e4084fc9a9 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.h +++ b/src/USER-OMP/fix_qeq_reax_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/reax/omp,FixQEqReaxOMP) +FixStyle(qeq/reax/omp,FixQEqReaxOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_rigid_nph_omp.h b/src/USER-OMP/fix_rigid_nph_omp.h index e7aa394b80..345c5697e1 100644 --- a/src/USER-OMP/fix_rigid_nph_omp.h +++ b/src/USER-OMP/fix_rigid_nph_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/nph/omp,FixRigidNPHOMP) +FixStyle(rigid/nph/omp,FixRigidNPHOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_rigid_npt_omp.h b/src/USER-OMP/fix_rigid_npt_omp.h index c172f168c8..7f10ea1ab4 100644 --- a/src/USER-OMP/fix_rigid_npt_omp.h +++ b/src/USER-OMP/fix_rigid_npt_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/npt/omp,FixRigidNPTOMP) +FixStyle(rigid/npt/omp,FixRigidNPTOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_rigid_nve_omp.h b/src/USER-OMP/fix_rigid_nve_omp.h index 390d95faae..4cc85f589e 100644 --- a/src/USER-OMP/fix_rigid_nve_omp.h +++ b/src/USER-OMP/fix_rigid_nve_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/nve/omp,FixRigidNVEOMP) +FixStyle(rigid/nve/omp,FixRigidNVEOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_rigid_nvt_omp.h b/src/USER-OMP/fix_rigid_nvt_omp.h index 5df6d837a2..69408fa2ff 100644 --- a/src/USER-OMP/fix_rigid_nvt_omp.h +++ b/src/USER-OMP/fix_rigid_nvt_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/nvt/omp,FixRigidNVTOMP) +FixStyle(rigid/nvt/omp,FixRigidNVTOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_rigid_omp.h b/src/USER-OMP/fix_rigid_omp.h index b3739b9bc0..82686e89b8 100644 --- a/src/USER-OMP/fix_rigid_omp.h +++ b/src/USER-OMP/fix_rigid_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/omp,FixRigidOMP) +FixStyle(rigid/omp,FixRigidOMP); // clang-format on #else diff --git a/src/USER-OMP/fix_rigid_small_omp.h b/src/USER-OMP/fix_rigid_small_omp.h index 98ebb40eb8..5cf3ff08af 100644 --- a/src/USER-OMP/fix_rigid_small_omp.h +++ b/src/USER-OMP/fix_rigid_small_omp.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/small/omp,FixRigidSmallOMP) +FixStyle(rigid/small/omp,FixRigidSmallOMP); // clang-format on #else diff --git a/src/USER-OMP/improper_class2_omp.h b/src/USER-OMP/improper_class2_omp.h index b35df9a6b7..93be028b36 100644 --- a/src/USER-OMP/improper_class2_omp.h +++ b/src/USER-OMP/improper_class2_omp.h @@ -17,7 +17,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(class2/omp,ImproperClass2OMP) +ImproperStyle(class2/omp,ImproperClass2OMP); // clang-format on #else diff --git a/src/USER-OMP/improper_cossq_omp.h b/src/USER-OMP/improper_cossq_omp.h index 4643fbed11..e537dfdff9 100644 --- a/src/USER-OMP/improper_cossq_omp.h +++ b/src/USER-OMP/improper_cossq_omp.h @@ -17,7 +17,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(cossq/omp,ImproperCossqOMP) +ImproperStyle(cossq/omp,ImproperCossqOMP); // clang-format on #else diff --git a/src/USER-OMP/improper_cvff_omp.h b/src/USER-OMP/improper_cvff_omp.h index 4916ee5f63..1a405ebdb9 100644 --- a/src/USER-OMP/improper_cvff_omp.h +++ b/src/USER-OMP/improper_cvff_omp.h @@ -17,7 +17,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(cvff/omp,ImproperCvffOMP) +ImproperStyle(cvff/omp,ImproperCvffOMP); // clang-format on #else diff --git a/src/USER-OMP/improper_fourier_omp.h b/src/USER-OMP/improper_fourier_omp.h index 765a34d1a2..fb8ace888b 100644 --- a/src/USER-OMP/improper_fourier_omp.h +++ b/src/USER-OMP/improper_fourier_omp.h @@ -17,7 +17,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(fourier/omp,ImproperFourierOMP) +ImproperStyle(fourier/omp,ImproperFourierOMP); // clang-format on #else diff --git a/src/USER-OMP/improper_harmonic_omp.h b/src/USER-OMP/improper_harmonic_omp.h index bfced05255..96497fced8 100644 --- a/src/USER-OMP/improper_harmonic_omp.h +++ b/src/USER-OMP/improper_harmonic_omp.h @@ -17,7 +17,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(harmonic/omp,ImproperHarmonicOMP) +ImproperStyle(harmonic/omp,ImproperHarmonicOMP); // clang-format on #else diff --git a/src/USER-OMP/improper_ring_omp.h b/src/USER-OMP/improper_ring_omp.h index 64c9105519..9e15c7bd04 100644 --- a/src/USER-OMP/improper_ring_omp.h +++ b/src/USER-OMP/improper_ring_omp.h @@ -17,7 +17,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(ring/omp,ImproperRingOMP) +ImproperStyle(ring/omp,ImproperRingOMP); // clang-format on #else diff --git a/src/USER-OMP/improper_umbrella_omp.h b/src/USER-OMP/improper_umbrella_omp.h index 71b95d861f..0cf6a570c4 100644 --- a/src/USER-OMP/improper_umbrella_omp.h +++ b/src/USER-OMP/improper_umbrella_omp.h @@ -17,7 +17,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(umbrella/omp,ImproperUmbrellaOMP) +ImproperStyle(umbrella/omp,ImproperUmbrellaOMP); // clang-format on #else diff --git a/src/USER-OMP/msm_cg_omp.h b/src/USER-OMP/msm_cg_omp.h index 6226655114..884dbea7fb 100644 --- a/src/USER-OMP/msm_cg_omp.h +++ b/src/USER-OMP/msm_cg_omp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(msm/cg/omp,MSMCGOMP) +KSpaceStyle(msm/cg/omp,MSMCGOMP); // clang-format on #else diff --git a/src/USER-OMP/msm_omp.h b/src/USER-OMP/msm_omp.h index 2ec7468a36..200eba3144 100644 --- a/src/USER-OMP/msm_omp.h +++ b/src/USER-OMP/msm_omp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(msm/omp,MSMOMP) +KSpaceStyle(msm/omp,MSMOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_adp_omp.h b/src/USER-OMP/pair_adp_omp.h index aaddcaee71..c598579736 100644 --- a/src/USER-OMP/pair_adp_omp.h +++ b/src/USER-OMP/pair_adp_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(adp/omp,PairADPOMP) +PairStyle(adp/omp,PairADPOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_agni_omp.h b/src/USER-OMP/pair_agni_omp.h index d48323400c..cfcb8a4a30 100644 --- a/src/USER-OMP/pair_agni_omp.h +++ b/src/USER-OMP/pair_agni_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(agni/omp,PairAGNIOMP) +PairStyle(agni/omp,PairAGNIOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_airebo_morse_omp.h b/src/USER-OMP/pair_airebo_morse_omp.h index 494614e363..261bbb7721 100644 --- a/src/USER-OMP/pair_airebo_morse_omp.h +++ b/src/USER-OMP/pair_airebo_morse_omp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(airebo/morse/omp,PairAIREBOMorseOMP) +PairStyle(airebo/morse/omp,PairAIREBOMorseOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_airebo_omp.h b/src/USER-OMP/pair_airebo_omp.h index 2e9de68d8f..2589ff4e23 100644 --- a/src/USER-OMP/pair_airebo_omp.h +++ b/src/USER-OMP/pair_airebo_omp.h @@ -12,7 +12,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(airebo/omp,PairAIREBOOMP) +PairStyle(airebo/omp,PairAIREBOOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_beck_omp.h b/src/USER-OMP/pair_beck_omp.h index e2b5779f5c..707435808e 100644 --- a/src/USER-OMP/pair_beck_omp.h +++ b/src/USER-OMP/pair_beck_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(beck/omp,PairBeckOMP) +PairStyle(beck/omp,PairBeckOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_born_coul_long_omp.h b/src/USER-OMP/pair_born_coul_long_omp.h index 3bd2430ace..cc0f5a97d1 100644 --- a/src/USER-OMP/pair_born_coul_long_omp.h +++ b/src/USER-OMP/pair_born_coul_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/long/omp,PairBornCoulLongOMP) +PairStyle(born/coul/long/omp,PairBornCoulLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_born_coul_msm_omp.h b/src/USER-OMP/pair_born_coul_msm_omp.h index aa071952f3..1525ee40a1 100644 --- a/src/USER-OMP/pair_born_coul_msm_omp.h +++ b/src/USER-OMP/pair_born_coul_msm_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/msm/omp,PairBornCoulMSMOMP) +PairStyle(born/coul/msm/omp,PairBornCoulMSMOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.h b/src/USER-OMP/pair_born_coul_wolf_omp.h index b121c19c13..2bdda5e12d 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.h +++ b/src/USER-OMP/pair_born_coul_wolf_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/wolf/omp,PairBornCoulWolfOMP) +PairStyle(born/coul/wolf/omp,PairBornCoulWolfOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_born_omp.h b/src/USER-OMP/pair_born_omp.h index 07a2402dbb..4e625ebd34 100644 --- a/src/USER-OMP/pair_born_omp.h +++ b/src/USER-OMP/pair_born_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/omp,PairBornOMP) +PairStyle(born/omp,PairBornOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_brownian_omp.h b/src/USER-OMP/pair_brownian_omp.h index 2731bb5df9..20de5bb1cd 100644 --- a/src/USER-OMP/pair_brownian_omp.h +++ b/src/USER-OMP/pair_brownian_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(brownian/omp,PairBrownianOMP) +PairStyle(brownian/omp,PairBrownianOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_brownian_poly_omp.h b/src/USER-OMP/pair_brownian_poly_omp.h index 87aeb87a97..a6997b08f3 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.h +++ b/src/USER-OMP/pair_brownian_poly_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(brownian/poly/omp,PairBrownianPolyOMP) +PairStyle(brownian/poly/omp,PairBrownianPolyOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_buck_coul_cut_omp.h b/src/USER-OMP/pair_buck_coul_cut_omp.h index 130aec50db..e9eb7cc12b 100644 --- a/src/USER-OMP/pair_buck_coul_cut_omp.h +++ b/src/USER-OMP/pair_buck_coul_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/cut/omp,PairBuckCoulCutOMP) +PairStyle(buck/coul/cut/omp,PairBuckCoulCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_buck_coul_long_omp.h b/src/USER-OMP/pair_buck_coul_long_omp.h index c5ba4c4cf1..6edee897d0 100644 --- a/src/USER-OMP/pair_buck_coul_long_omp.h +++ b/src/USER-OMP/pair_buck_coul_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/long/omp,PairBuckCoulLongOMP) +PairStyle(buck/coul/long/omp,PairBuckCoulLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.h b/src/USER-OMP/pair_buck_coul_msm_omp.h index 3050bdf910..bfa63c889e 100644 --- a/src/USER-OMP/pair_buck_coul_msm_omp.h +++ b/src/USER-OMP/pair_buck_coul_msm_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/msm/omp,PairBuckCoulMSMOMP) +PairStyle(buck/coul/msm/omp,PairBuckCoulMSMOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.h b/src/USER-OMP/pair_buck_long_coul_long_omp.h index 06d643c964..28735acf77 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.h +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/long/coul/long/omp,PairBuckLongCoulLongOMP) +PairStyle(buck/long/coul/long/omp,PairBuckLongCoulLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_buck_omp.h b/src/USER-OMP/pair_buck_omp.h index c8a3503740..16af721772 100644 --- a/src/USER-OMP/pair_buck_omp.h +++ b/src/USER-OMP/pair_buck_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/omp,PairBuckOMP) +PairStyle(buck/omp,PairBuckOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_colloid_omp.h b/src/USER-OMP/pair_colloid_omp.h index 299b199bb7..17f21692e8 100644 --- a/src/USER-OMP/pair_colloid_omp.h +++ b/src/USER-OMP/pair_colloid_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(colloid/omp,PairColloidOMP) +PairStyle(colloid/omp,PairColloidOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_comb_omp.h b/src/USER-OMP/pair_comb_omp.h index a3f6c98a5b..36a89bc9c7 100644 --- a/src/USER-OMP/pair_comb_omp.h +++ b/src/USER-OMP/pair_comb_omp.h @@ -12,7 +12,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(comb/omp,PairCombOMP) +PairStyle(comb/omp,PairCombOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_coul_cut_global_omp.h b/src/USER-OMP/pair_coul_cut_global_omp.h index 29b003a51f..53183d814c 100644 --- a/src/USER-OMP/pair_coul_cut_global_omp.h +++ b/src/USER-OMP/pair_coul_cut_global_omp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/cut/global/omp,PairCoulCutGlobalOMP) +PairStyle(coul/cut/global/omp,PairCoulCutGlobalOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_coul_cut_omp.h b/src/USER-OMP/pair_coul_cut_omp.h index 4dec20d87c..821c961358 100644 --- a/src/USER-OMP/pair_coul_cut_omp.h +++ b/src/USER-OMP/pair_coul_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/cut/omp,PairCoulCutOMP) +PairStyle(coul/cut/omp,PairCoulCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.h b/src/USER-OMP/pair_coul_cut_soft_omp.h index 54b0a55f2d..d8710c7992 100644 --- a/src/USER-OMP/pair_coul_cut_soft_omp.h +++ b/src/USER-OMP/pair_coul_cut_soft_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/cut/soft/omp,PairCoulCutSoftOMP) +PairStyle(coul/cut/soft/omp,PairCoulCutSoftOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_coul_debye_omp.h b/src/USER-OMP/pair_coul_debye_omp.h index 1604afd69e..ce09e80a31 100644 --- a/src/USER-OMP/pair_coul_debye_omp.h +++ b/src/USER-OMP/pair_coul_debye_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/debye/omp,PairCoulDebyeOMP) +PairStyle(coul/debye/omp,PairCoulDebyeOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_coul_diel_omp.h b/src/USER-OMP/pair_coul_diel_omp.h index cfaa00fa46..cc09db2540 100644 --- a/src/USER-OMP/pair_coul_diel_omp.h +++ b/src/USER-OMP/pair_coul_diel_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/diel/omp,PairCoulDielOMP) +PairStyle(coul/diel/omp,PairCoulDielOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_coul_dsf_omp.h b/src/USER-OMP/pair_coul_dsf_omp.h index 4454213347..90b6651e96 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.h +++ b/src/USER-OMP/pair_coul_dsf_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/dsf/omp,PairCoulDSFOMP) +PairStyle(coul/dsf/omp,PairCoulDSFOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_coul_long_omp.h b/src/USER-OMP/pair_coul_long_omp.h index aa595ed0fb..fec18d9976 100644 --- a/src/USER-OMP/pair_coul_long_omp.h +++ b/src/USER-OMP/pair_coul_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/long/omp,PairCoulLongOMP) +PairStyle(coul/long/omp,PairCoulLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_coul_long_soft_omp.h b/src/USER-OMP/pair_coul_long_soft_omp.h index 43a4286e02..b4e9e49f94 100644 --- a/src/USER-OMP/pair_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_coul_long_soft_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/long/soft/omp,PairCoulLongSoftOMP) +PairStyle(coul/long/soft/omp,PairCoulLongSoftOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_coul_msm_omp.h b/src/USER-OMP/pair_coul_msm_omp.h index 90ad216770..9a665e30db 100644 --- a/src/USER-OMP/pair_coul_msm_omp.h +++ b/src/USER-OMP/pair_coul_msm_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/msm/omp,PairCoulMSMOMP) +PairStyle(coul/msm/omp,PairCoulMSMOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_coul_wolf_omp.h b/src/USER-OMP/pair_coul_wolf_omp.h index 8b30f7df38..90a7aaf808 100644 --- a/src/USER-OMP/pair_coul_wolf_omp.h +++ b/src/USER-OMP/pair_coul_wolf_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/wolf/omp,PairCoulWolfOMP) +PairStyle(coul/wolf/omp,PairCoulWolfOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_dpd_omp.h b/src/USER-OMP/pair_dpd_omp.h index d7891bc227..b630de2e20 100644 --- a/src/USER-OMP/pair_dpd_omp.h +++ b/src/USER-OMP/pair_dpd_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/omp,PairDPDOMP) +PairStyle(dpd/omp,PairDPDOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_dpd_tstat_omp.h b/src/USER-OMP/pair_dpd_tstat_omp.h index 0ae0130edb..ef1082cdfc 100644 --- a/src/USER-OMP/pair_dpd_tstat_omp.h +++ b/src/USER-OMP/pair_dpd_tstat_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/tstat/omp,PairDPDTstatOMP) +PairStyle(dpd/tstat/omp,PairDPDTstatOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_eam_alloy_omp.h b/src/USER-OMP/pair_eam_alloy_omp.h index fec0b88411..a3e94f88aa 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.h +++ b/src/USER-OMP/pair_eam_alloy_omp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/alloy/omp,PairEAMAlloyOMP) +PairStyle(eam/alloy/omp,PairEAMAlloyOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_eam_fs_omp.h b/src/USER-OMP/pair_eam_fs_omp.h index 4315065c8f..c170b95782 100644 --- a/src/USER-OMP/pair_eam_fs_omp.h +++ b/src/USER-OMP/pair_eam_fs_omp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/fs/omp,PairEAMFSOMP) +PairStyle(eam/fs/omp,PairEAMFSOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_eam_omp.h b/src/USER-OMP/pair_eam_omp.h index b42b002eb3..188a82bd37 100644 --- a/src/USER-OMP/pair_eam_omp.h +++ b/src/USER-OMP/pair_eam_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eam/omp,PairEAMOMP) +PairStyle(eam/omp,PairEAMOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_edip_omp.h b/src/USER-OMP/pair_edip_omp.h index c0a19a965c..32276d9932 100644 --- a/src/USER-OMP/pair_edip_omp.h +++ b/src/USER-OMP/pair_edip_omp.h @@ -12,7 +12,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(edip/omp,PairEDIPOMP) +PairStyle(edip/omp,PairEDIPOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_eim_omp.h b/src/USER-OMP/pair_eim_omp.h index 50ee9e02b8..5d52229dfc 100644 --- a/src/USER-OMP/pair_eim_omp.h +++ b/src/USER-OMP/pair_eim_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(eim/omp,PairEIMOMP) +PairStyle(eim/omp,PairEIMOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_gauss_cut_omp.h b/src/USER-OMP/pair_gauss_cut_omp.h index 41951fc072..789856965d 100644 --- a/src/USER-OMP/pair_gauss_cut_omp.h +++ b/src/USER-OMP/pair_gauss_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gauss/cut/omp,PairGaussCutOMP) +PairStyle(gauss/cut/omp,PairGaussCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_gauss_omp.h b/src/USER-OMP/pair_gauss_omp.h index 9f14fee3a5..eb29666e21 100644 --- a/src/USER-OMP/pair_gauss_omp.h +++ b/src/USER-OMP/pair_gauss_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gauss/omp,PairGaussOMP) +PairStyle(gauss/omp,PairGaussOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_gayberne_omp.h b/src/USER-OMP/pair_gayberne_omp.h index d204656a6d..ed21ca6a3f 100644 --- a/src/USER-OMP/pair_gayberne_omp.h +++ b/src/USER-OMP/pair_gayberne_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gayberne/omp,PairGayBerneOMP) +PairStyle(gayberne/omp,PairGayBerneOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.h b/src/USER-OMP/pair_gran_hertz_history_omp.h index 696bbddbed..d73346a527 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.h +++ b/src/USER-OMP/pair_gran_hertz_history_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gran/hertz/history/omp,PairGranHertzHistoryOMP) +PairStyle(gran/hertz/history/omp,PairGranHertzHistoryOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.h b/src/USER-OMP/pair_gran_hooke_history_omp.h index d2235a0ba2..075e0f95ff 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.h +++ b/src/USER-OMP/pair_gran_hooke_history_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gran/hooke/history/omp,PairGranHookeHistoryOMP) +PairStyle(gran/hooke/history/omp,PairGranHookeHistoryOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_gran_hooke_omp.h b/src/USER-OMP/pair_gran_hooke_omp.h index 5e5ebbb328..689d31d6df 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.h +++ b/src/USER-OMP/pair_gran_hooke_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gran/hooke/omp,PairGranHookeOMP) +PairStyle(gran/hooke/omp,PairGranHookeOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h b/src/USER-OMP/pair_hbond_dreiding_lj_omp.h index 5e3e0ff966..2bb54bb90b 100644 --- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h +++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(hbond/dreiding/lj/omp,PairHbondDreidingLJOMP) +PairStyle(hbond/dreiding/lj/omp,PairHbondDreidingLJOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h b/src/USER-OMP/pair_hbond_dreiding_morse_omp.h index ff13cf04f4..aa6dbebcb9 100644 --- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h +++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(hbond/dreiding/morse/omp,PairHbondDreidingMorseOMP) +PairStyle(hbond/dreiding/morse/omp,PairHbondDreidingMorseOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj96_cut_omp.h b/src/USER-OMP/pair_lj96_cut_omp.h index ffb8091842..8860637dee 100644 --- a/src/USER-OMP/pair_lj96_cut_omp.h +++ b/src/USER-OMP/pair_lj96_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj96/cut/omp,PairLJ96CutOMP) +PairStyle(lj96/cut/omp,PairLJ96CutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h index 7012c60e7d..99bf3c895d 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/charmm/implicit/omp,PairLJCharmmCoulCharmmImplicitOMP) +PairStyle(lj/charmm/coul/charmm/implicit/omp,PairLJCharmmCoulCharmmImplicitOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h index 732e4f1179..b18668ee3c 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/charmm/omp,PairLJCharmmCoulCharmmOMP) +PairStyle(lj/charmm/coul/charmm/omp,PairLJCharmmCoulCharmmOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h b/src/USER-OMP/pair_lj_charmm_coul_long_omp.h index cd94b6c6a3..55c4de1540 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/long/omp,PairLJCharmmCoulLongOMP) +PairStyle(lj/charmm/coul/long/omp,PairLJCharmmCoulLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h index bf1bd4004e..e800633847 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/long/soft/omp,PairLJCharmmCoulLongSoftOMP) +PairStyle(lj/charmm/coul/long/soft/omp,PairLJCharmmCoulLongSoftOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h index f931e6a32b..49a441dd48 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/charmm/coul/msm/omp,PairLJCharmmCoulMSMOMP) +PairStyle(lj/charmm/coul/msm/omp,PairLJCharmmCoulMSMOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h b/src/USER-OMP/pair_lj_class2_coul_cut_omp.h index afc935b22e..105a1a9159 100644 --- a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h +++ b/src/USER-OMP/pair_lj_class2_coul_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/coul/cut/omp,PairLJClass2CoulCutOMP) +PairStyle(lj/class2/coul/cut/omp,PairLJClass2CoulCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.h b/src/USER-OMP/pair_lj_class2_coul_long_omp.h index cbf39c6422..69680d82b3 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/coul/long/omp,PairLJClass2CoulLongOMP) +PairStyle(lj/class2/coul/long/omp,PairLJClass2CoulLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_class2_omp.h b/src/USER-OMP/pair_lj_class2_omp.h index ec9e04a955..ba48721824 100644 --- a/src/USER-OMP/pair_lj_class2_omp.h +++ b/src/USER-OMP/pair_lj_class2_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/class2/omp,PairLJClass2OMP) +PairStyle(lj/class2/omp,PairLJClass2OMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cubic_omp.h b/src/USER-OMP/pair_lj_cubic_omp.h index 13388970dd..1344fd9ce9 100644 --- a/src/USER-OMP/pair_lj_cubic_omp.h +++ b/src/USER-OMP/pair_lj_cubic_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cubic/omp,PairLJCubicOMP) +PairStyle(lj/cubic/omp,PairLJCubicOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h b/src/USER-OMP/pair_lj_cut_coul_cut_omp.h index 9ee40b3c24..3935e5b1ce 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/cut/omp,PairLJCutCoulCutOMP) +PairStyle(lj/cut/coul/cut/omp,PairLJCutCoulCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h index 196e9e4ef7..24a3951a50 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/cut/soft/omp,PairLJCutCoulCutSoftOMP) +PairStyle(lj/cut/coul/cut/soft/omp,PairLJCutCoulCutSoftOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h b/src/USER-OMP/pair_lj_cut_coul_debye_omp.h index b91c7859d6..e4c9fd3ee5 100644 --- a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_debye_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/debye/omp,PairLJCutCoulDebyeOMP) +PairStyle(lj/cut/coul/debye/omp,PairLJCutCoulDebyeOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h index a112ac2fe9..e67ab7d844 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/dsf/omp,PairLJCutCoulDSFOMP) +PairStyle(lj/cut/coul/dsf/omp,PairLJCutCoulDSFOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_omp.h index 78b2912def..e79835c5f4 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/long/omp,PairLJCutCoulLongOMP) +PairStyle(lj/cut/coul/long/omp,PairLJCutCoulLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h index e89b74605d..f18b29d161 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/long/soft/omp,PairLJCutCoulLongSoftOMP) +PairStyle(lj/cut/coul/long/soft/omp,PairLJCutCoulLongSoftOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h index 5577d5030f..2fd86e2085 100644 --- a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/msm/omp,PairLJCutCoulMSMOMP) +PairStyle(lj/cut/coul/msm/omp,PairLJCutCoulMSMOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h index 51a36d309a..e01e0569af 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/wolf/omp,PairLJCutCoulWolfOMP) +PairStyle(lj/cut/coul/wolf/omp,PairLJCutCoulWolfOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h index aed327957b..8b5cb4f4e2 100644 --- a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/dipole/cut/omp,PairLJCutDipoleCutOMP) +PairStyle(lj/cut/dipole/cut/omp,PairLJCutDipoleCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_omp.h b/src/USER-OMP/pair_lj_cut_omp.h index 46b14fd1c6..dc0dcd51f5 100644 --- a/src/USER-OMP/pair_lj_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/omp,PairLJCutOMP) +PairStyle(lj/cut/omp,PairLJCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.h b/src/USER-OMP/pair_lj_cut_soft_omp.h index 43f7e39f73..9a37f988cd 100644 --- a/src/USER-OMP/pair_lj_cut_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_soft_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/soft/omp,PairLJCutSoftOMP) +PairStyle(lj/cut/soft/omp,PairLJCutSoftOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.h b/src/USER-OMP/pair_lj_cut_thole_long_omp.h index 1005372381..73a8e87db0 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/thole/long/omp,PairLJCutTholeLongOMP) +PairStyle(lj/cut/thole/long/omp,PairLJCutTholeLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h index 07ed845849..b2f262662a 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/tip4p/cut/omp,PairLJCutTIP4PCutOMP) +PairStyle(lj/cut/tip4p/cut/omp,PairLJCutTIP4PCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h index 878071ec9b..bbaf131423 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/tip4p/long/omp,PairLJCutTIP4PLongOMP) +PairStyle(lj/cut/tip4p/long/omp,PairLJCutTIP4PLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h index ae5b7e6f35..4170c58a4d 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/tip4p/long/soft/omp,PairLJCutTIP4PLongSoftOMP) +PairStyle(lj/cut/tip4p/long/soft/omp,PairLJCutTIP4PLongSoftOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_expand_omp.h b/src/USER-OMP/pair_lj_expand_omp.h index 7cf60572f1..351b019eec 100644 --- a/src/USER-OMP/pair_lj_expand_omp.h +++ b/src/USER-OMP/pair_lj_expand_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/expand/omp,PairLJExpandOMP) +PairStyle(lj/expand/omp,PairLJExpandOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h index 006eee4091..8167d62e0b 100644 --- a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h +++ b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/gromacs/coul/gromacs/omp,PairLJGromacsCoulGromacsOMP) +PairStyle(lj/gromacs/coul/gromacs/omp,PairLJGromacsCoulGromacsOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_gromacs_omp.h b/src/USER-OMP/pair_lj_gromacs_omp.h index 46a0a6f646..63adddaaf7 100644 --- a/src/USER-OMP/pair_lj_gromacs_omp.h +++ b/src/USER-OMP/pair_lj_gromacs_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/gromacs/omp,PairLJGromacsOMP) +PairStyle(lj/gromacs/omp,PairLJGromacsOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.h b/src/USER-OMP/pair_lj_long_coul_long_omp.h index 126b95088d..93500b8d44 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/long/coul/long/omp,PairLJLongCoulLongOMP) +PairStyle(lj/long/coul/long/omp,PairLJLongCoulLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h b/src/USER-OMP/pair_lj_long_tip4p_long_omp.h index f56f46813b..d7dc05faef 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/long/tip4p/long/omp,PairLJLongTIP4PLongOMP) +PairStyle(lj/long/tip4p/long/omp,PairLJLongTIP4PLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_relres_omp.h b/src/USER-OMP/pair_lj_relres_omp.h index aefe0ef28e..29ed84207f 100644 --- a/src/USER-OMP/pair_lj_relres_omp.h +++ b/src/USER-OMP/pair_lj_relres_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/relres/omp,PairLJRelResOMP) +PairStyle(lj/relres/omp,PairLJRelResOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h b/src/USER-OMP/pair_lj_sdk_coul_long_omp.h index b00f64930c..3e58d0ecd5 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_sdk_coul_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/coul/long/omp,PairLJSDKCoulLongOMP) +PairStyle(lj/sdk/coul/long/omp,PairLJSDKCoulLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h index 5b9f03ad3c..710b72a172 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/coul/msm/omp,PairLJSDKCoulMSMOMP) +PairStyle(lj/sdk/coul/msm/omp,PairLJSDKCoulMSMOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_sdk_omp.h b/src/USER-OMP/pair_lj_sdk_omp.h index 67174b23f0..81d6406d5f 100644 --- a/src/USER-OMP/pair_lj_sdk_omp.h +++ b/src/USER-OMP/pair_lj_sdk_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sdk/omp,PairLJSDKOMP) +PairStyle(lj/sdk/omp,PairLJSDKOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h index 7bbea925bf..6bd48f014c 100644 --- a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h +++ b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/sf/dipole/sf/omp,PairLJSFDipoleSFOMP) +PairStyle(lj/sf/dipole/sf/omp,PairLJSFDipoleSFOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.h b/src/USER-OMP/pair_lj_smooth_linear_omp.h index cb541f1b52..fab5c8ea0b 100644 --- a/src/USER-OMP/pair_lj_smooth_linear_omp.h +++ b/src/USER-OMP/pair_lj_smooth_linear_omp.h @@ -17,8 +17,8 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/smooth/linear/omp,PairLJSmoothLinearOMP) -PairStyle(lj/sf/omp,PairLJSmoothLinearOMP) +PairStyle(lj/smooth/linear/omp,PairLJSmoothLinearOMP); +PairStyle(lj/sf/omp,PairLJSmoothLinearOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lj_smooth_omp.h b/src/USER-OMP/pair_lj_smooth_omp.h index df8743f71f..1263d2a00d 100644 --- a/src/USER-OMP/pair_lj_smooth_omp.h +++ b/src/USER-OMP/pair_lj_smooth_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/smooth/omp,PairLJSmoothOMP) +PairStyle(lj/smooth/omp,PairLJSmoothOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lubricate_omp.h b/src/USER-OMP/pair_lubricate_omp.h index 023370a585..958e8bcce4 100644 --- a/src/USER-OMP/pair_lubricate_omp.h +++ b/src/USER-OMP/pair_lubricate_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lubricate/omp,PairLubricateOMP) +PairStyle(lubricate/omp,PairLubricateOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_lubricate_poly_omp.h b/src/USER-OMP/pair_lubricate_poly_omp.h index 4d3d453b7e..b364b4b71a 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.h +++ b/src/USER-OMP/pair_lubricate_poly_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lubricate/poly/omp,PairLubricateOMP) +PairStyle(lubricate/poly/omp,PairLubricateOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_meam_spline_omp.h b/src/USER-OMP/pair_meam_spline_omp.h index 0f34419441..cb81e99966 100644 --- a/src/USER-OMP/pair_meam_spline_omp.h +++ b/src/USER-OMP/pair_meam_spline_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(meam/spline/omp,PairMEAMSplineOMP) +PairStyle(meam/spline/omp,PairMEAMSplineOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_morse_omp.h b/src/USER-OMP/pair_morse_omp.h index c1a3643bfc..e62e8a9fd7 100644 --- a/src/USER-OMP/pair_morse_omp.h +++ b/src/USER-OMP/pair_morse_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(morse/omp,PairMorseOMP) +PairStyle(morse/omp,PairMorseOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.h b/src/USER-OMP/pair_morse_smooth_linear_omp.h index ab1b7a85f9..4f036f91e1 100644 --- a/src/USER-OMP/pair_morse_smooth_linear_omp.h +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(morse/smooth/linear/omp,PairMorseSmoothLinearOMP) +PairStyle(morse/smooth/linear/omp,PairMorseSmoothLinearOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h b/src/USER-OMP/pair_nm_cut_coul_cut_omp.h index c31d520ccb..de13527d86 100644 --- a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h +++ b/src/USER-OMP/pair_nm_cut_coul_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(nm/cut/coul/cut/omp,PairNMCutCoulCutOMP) +PairStyle(nm/cut/coul/cut/omp,PairNMCutCoulCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.h b/src/USER-OMP/pair_nm_cut_coul_long_omp.h index 3f3837290a..8af07145b8 100644 --- a/src/USER-OMP/pair_nm_cut_coul_long_omp.h +++ b/src/USER-OMP/pair_nm_cut_coul_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(nm/cut/coul/long/omp,PairNMCutCoulLongOMP) +PairStyle(nm/cut/coul/long/omp,PairNMCutCoulLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_nm_cut_omp.h b/src/USER-OMP/pair_nm_cut_omp.h index 57ccdbb1d9..d2bc25470d 100644 --- a/src/USER-OMP/pair_nm_cut_omp.h +++ b/src/USER-OMP/pair_nm_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(nm/cut/omp,PairNMCutOMP) +PairStyle(nm/cut/omp,PairNMCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_peri_lps_omp.h b/src/USER-OMP/pair_peri_lps_omp.h index 3a3babccd5..412c743140 100644 --- a/src/USER-OMP/pair_peri_lps_omp.h +++ b/src/USER-OMP/pair_peri_lps_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(peri/lps/omp,PairPeriLPSOMP) +PairStyle(peri/lps/omp,PairPeriLPSOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_peri_pmb_omp.h b/src/USER-OMP/pair_peri_pmb_omp.h index 145930d695..ac79224fc1 100644 --- a/src/USER-OMP/pair_peri_pmb_omp.h +++ b/src/USER-OMP/pair_peri_pmb_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(peri/pmb/omp,PairPeriPMBOMP) +PairStyle(peri/pmb/omp,PairPeriPMBOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_reaxc_omp.h b/src/USER-OMP/pair_reaxc_omp.h index ba0d3eea90..b23d2c7d7b 100644 --- a/src/USER-OMP/pair_reaxc_omp.h +++ b/src/USER-OMP/pair_reaxc_omp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(reax/c/omp,PairReaxCOMP) +PairStyle(reax/c/omp,PairReaxCOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_rebo_omp.h b/src/USER-OMP/pair_rebo_omp.h index 1a2e293697..8d6a6716ff 100644 --- a/src/USER-OMP/pair_rebo_omp.h +++ b/src/USER-OMP/pair_rebo_omp.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(rebo/omp,PairREBOOMP) +PairStyle(rebo/omp,PairREBOOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_resquared_omp.h b/src/USER-OMP/pair_resquared_omp.h index de5dea224e..0da44ab779 100644 --- a/src/USER-OMP/pair_resquared_omp.h +++ b/src/USER-OMP/pair_resquared_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(resquared/omp,PairRESquaredOMP) +PairStyle(resquared/omp,PairRESquaredOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_soft_omp.h b/src/USER-OMP/pair_soft_omp.h index b471bdfbe8..599bb29954 100644 --- a/src/USER-OMP/pair_soft_omp.h +++ b/src/USER-OMP/pair_soft_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(soft/omp,PairSoftOMP) +PairStyle(soft/omp,PairSoftOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_sw_omp.h b/src/USER-OMP/pair_sw_omp.h index f9282aecd5..ba43436fde 100644 --- a/src/USER-OMP/pair_sw_omp.h +++ b/src/USER-OMP/pair_sw_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sw/omp,PairSWOMP) +PairStyle(sw/omp,PairSWOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_table_omp.h b/src/USER-OMP/pair_table_omp.h index 86b07c365e..853c9bd481 100644 --- a/src/USER-OMP/pair_table_omp.h +++ b/src/USER-OMP/pair_table_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(table/omp,PairTableOMP) +PairStyle(table/omp,PairTableOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.h b/src/USER-OMP/pair_tersoff_mod_c_omp.h index 8f32a3db32..0ca644c481 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.h +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.h @@ -12,7 +12,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/mod/c/omp,PairTersoffMODCOMP) +PairStyle(tersoff/mod/c/omp,PairTersoffMODCOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_tersoff_mod_omp.h b/src/USER-OMP/pair_tersoff_mod_omp.h index c949334f2c..39a43826c2 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.h +++ b/src/USER-OMP/pair_tersoff_mod_omp.h @@ -12,7 +12,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/mod/omp,PairTersoffMODOMP) +PairStyle(tersoff/mod/omp,PairTersoffMODOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_tersoff_omp.h b/src/USER-OMP/pair_tersoff_omp.h index c5781a71de..cb52ec09d1 100644 --- a/src/USER-OMP/pair_tersoff_omp.h +++ b/src/USER-OMP/pair_tersoff_omp.h @@ -12,7 +12,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/omp,PairTersoffOMP) +PairStyle(tersoff/omp,PairTersoffOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_tersoff_table_omp.h b/src/USER-OMP/pair_tersoff_table_omp.h index 26d5dcc4a1..0123037a82 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.h +++ b/src/USER-OMP/pair_tersoff_table_omp.h @@ -12,7 +12,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/table/omp,PairTersoffTableOMP) +PairStyle(tersoff/table/omp,PairTersoffTableOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.h b/src/USER-OMP/pair_tersoff_zbl_omp.h index 8f3f9ee1b5..c44f28534a 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.h +++ b/src/USER-OMP/pair_tersoff_zbl_omp.h @@ -12,7 +12,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tersoff/zbl/omp,PairTersoffZBLOMP) +PairStyle(tersoff/zbl/omp,PairTersoffZBLOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_tip4p_cut_omp.h b/src/USER-OMP/pair_tip4p_cut_omp.h index 321acf1327..56df1ab923 100644 --- a/src/USER-OMP/pair_tip4p_cut_omp.h +++ b/src/USER-OMP/pair_tip4p_cut_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tip4p/cut/omp,PairTIP4PCutOMP) +PairStyle(tip4p/cut/omp,PairTIP4PCutOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_tip4p_long_omp.h b/src/USER-OMP/pair_tip4p_long_omp.h index 8f0f23f8b2..1c70a018c4 100644 --- a/src/USER-OMP/pair_tip4p_long_omp.h +++ b/src/USER-OMP/pair_tip4p_long_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tip4p/long/omp,PairTIP4PLongOMP) +PairStyle(tip4p/long/omp,PairTIP4PLongOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.h b/src/USER-OMP/pair_tip4p_long_soft_omp.h index ba654c789c..45aa872474 100644 --- a/src/USER-OMP/pair_tip4p_long_soft_omp.h +++ b/src/USER-OMP/pair_tip4p_long_soft_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(tip4p/long/soft/omp,PairTIP4PLongSoftOMP) +PairStyle(tip4p/long/soft/omp,PairTIP4PLongSoftOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_ufm_omp.h b/src/USER-OMP/pair_ufm_omp.h index 04c9369e8e..eaa5980287 100644 --- a/src/USER-OMP/pair_ufm_omp.h +++ b/src/USER-OMP/pair_ufm_omp.h @@ -19,7 +19,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(ufm/omp,PairUFMOMP) +PairStyle(ufm/omp,PairUFMOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_vashishta_omp.h b/src/USER-OMP/pair_vashishta_omp.h index f3ca7865ea..ef7e88113f 100644 --- a/src/USER-OMP/pair_vashishta_omp.h +++ b/src/USER-OMP/pair_vashishta_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(vashishta/omp,PairVashishtaOMP) +PairStyle(vashishta/omp,PairVashishtaOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_vashishta_table_omp.h b/src/USER-OMP/pair_vashishta_table_omp.h index 9b38448033..12d7361d7a 100644 --- a/src/USER-OMP/pair_vashishta_table_omp.h +++ b/src/USER-OMP/pair_vashishta_table_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(vashishta/table/omp,PairVashishtaTableOMP) +PairStyle(vashishta/table/omp,PairVashishtaTableOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.h b/src/USER-OMP/pair_yukawa_colloid_omp.h index 9338090818..9b6884638a 100644 --- a/src/USER-OMP/pair_yukawa_colloid_omp.h +++ b/src/USER-OMP/pair_yukawa_colloid_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(yukawa/colloid/omp,PairYukawaColloidOMP) +PairStyle(yukawa/colloid/omp,PairYukawaColloidOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_yukawa_omp.h b/src/USER-OMP/pair_yukawa_omp.h index 67cd6aa7d8..955314e7a8 100644 --- a/src/USER-OMP/pair_yukawa_omp.h +++ b/src/USER-OMP/pair_yukawa_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(yukawa/omp,PairYukawaOMP) +PairStyle(yukawa/omp,PairYukawaOMP); // clang-format on #else diff --git a/src/USER-OMP/pair_zbl_omp.h b/src/USER-OMP/pair_zbl_omp.h index edd696165c..63e59ba256 100644 --- a/src/USER-OMP/pair_zbl_omp.h +++ b/src/USER-OMP/pair_zbl_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(zbl/omp,PairZBLOMP) +PairStyle(zbl/omp,PairZBLOMP); // clang-format on #else diff --git a/src/USER-OMP/pppm_cg_omp.h b/src/USER-OMP/pppm_cg_omp.h index b2616befc3..4e61cb4520 100644 --- a/src/USER-OMP/pppm_cg_omp.h +++ b/src/USER-OMP/pppm_cg_omp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/cg/omp,PPPMCGOMP) +KSpaceStyle(pppm/cg/omp,PPPMCGOMP); // clang-format on #else diff --git a/src/USER-OMP/pppm_disp_omp.h b/src/USER-OMP/pppm_disp_omp.h index a05ddd8546..a243f369a6 100644 --- a/src/USER-OMP/pppm_disp_omp.h +++ b/src/USER-OMP/pppm_disp_omp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/disp/omp,PPPMDispOMP) +KSpaceStyle(pppm/disp/omp,PPPMDispOMP); // clang-format on #else diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.h b/src/USER-OMP/pppm_disp_tip4p_omp.h index 961d8a98da..c64535edf5 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.h +++ b/src/USER-OMP/pppm_disp_tip4p_omp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/disp/tip4p/omp,PPPMDispTIP4POMP) +KSpaceStyle(pppm/disp/tip4p/omp,PPPMDispTIP4POMP); // clang-format on #else diff --git a/src/USER-OMP/pppm_omp.h b/src/USER-OMP/pppm_omp.h index 98db9b2168..6b43f4a5ba 100644 --- a/src/USER-OMP/pppm_omp.h +++ b/src/USER-OMP/pppm_omp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/omp,PPPMOMP) +KSpaceStyle(pppm/omp,PPPMOMP); // clang-format on #else diff --git a/src/USER-OMP/pppm_tip4p_omp.h b/src/USER-OMP/pppm_tip4p_omp.h index 91201b6c41..815fe8940a 100644 --- a/src/USER-OMP/pppm_tip4p_omp.h +++ b/src/USER-OMP/pppm_tip4p_omp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(pppm/tip4p/omp,PPPMTIP4POMP) +KSpaceStyle(pppm/tip4p/omp,PPPMTIP4POMP); // clang-format on #else diff --git a/src/USER-OMP/respa_omp.h b/src/USER-OMP/respa_omp.h index db90e47313..c33fce1d37 100644 --- a/src/USER-OMP/respa_omp.h +++ b/src/USER-OMP/respa_omp.h @@ -13,7 +13,7 @@ #ifdef INTEGRATE_CLASS // clang-format off -IntegrateStyle(respa/omp,RespaOMP) +IntegrateStyle(respa/omp,RespaOMP); // clang-format on #else diff --git a/src/USER-PACE/pair_pace.h b/src/USER-PACE/pair_pace.h index 38349d966d..dcb639adff 100644 --- a/src/USER-PACE/pair_pace.h +++ b/src/USER-PACE/pair_pace.h @@ -27,7 +27,7 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, #ifdef PAIR_CLASS // clang-format off -PairStyle(pace,PairPACE) +PairStyle(pace,PairPACE); // clang-format on #else diff --git a/src/USER-PHONON/dynamical_matrix.h b/src/USER-PHONON/dynamical_matrix.h index 8662c50b8a..59b0d4f160 100644 --- a/src/USER-PHONON/dynamical_matrix.h +++ b/src/USER-PHONON/dynamical_matrix.h @@ -4,7 +4,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(dynamical_matrix,DynamicalMatrix) +CommandStyle(dynamical_matrix,DynamicalMatrix); // clang-format on #else diff --git a/src/USER-PHONON/fix_phonon.h b/src/USER-PHONON/fix_phonon.h index 77a6e982ef..d9b67293e6 100644 --- a/src/USER-PHONON/fix_phonon.h +++ b/src/USER-PHONON/fix_phonon.h @@ -25,7 +25,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(phonon,FixPhonon) +FixStyle(phonon,FixPhonon); // clang-format on #else diff --git a/src/USER-PHONON/third_order.h b/src/USER-PHONON/third_order.h index 56b3c670a0..e5bd07e7ad 100644 --- a/src/USER-PHONON/third_order.h +++ b/src/USER-PHONON/third_order.h @@ -5,7 +5,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(third_order,ThirdOrder) +CommandStyle(third_order,ThirdOrder); // clang-format on #else diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index 68230c00fa..919fc4568f 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(plumed,FixPlumed) +FixStyle(plumed,FixPlumed); // clang-format on #else diff --git a/src/USER-PTM/compute_ptm_atom.h b/src/USER-PTM/compute_ptm_atom.h index 443af88463..97da6bc88c 100644 --- a/src/USER-PTM/compute_ptm_atom.h +++ b/src/USER-PTM/compute_ptm_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(ptm/atom,ComputePTMAtom) +ComputeStyle(ptm/atom,ComputePTMAtom); // clang-format on #else diff --git a/src/USER-QMMM/fix_qmmm.h b/src/USER-QMMM/fix_qmmm.h index cc796a963b..ebf2756aca 100644 --- a/src/USER-QMMM/fix_qmmm.h +++ b/src/USER-QMMM/fix_qmmm.h @@ -14,7 +14,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qmmm,FixQMMM) +FixStyle(qmmm,FixQMMM); // clang-format on #else diff --git a/src/USER-QTB/fix_qbmsst.h b/src/USER-QTB/fix_qbmsst.h index 9e8ae5958f..ceda70bb0c 100644 --- a/src/USER-QTB/fix_qbmsst.h +++ b/src/USER-QTB/fix_qbmsst.h @@ -18,7 +18,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qbmsst,FixQBMSST) +FixStyle(qbmsst,FixQBMSST); // clang-format on #else diff --git a/src/USER-QTB/fix_qtb.h b/src/USER-QTB/fix_qtb.h index f5ac3c01c2..7ed3cca01c 100644 --- a/src/USER-QTB/fix_qtb.h +++ b/src/USER-QTB/fix_qtb.h @@ -18,7 +18,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qtb,FixQTB) +FixStyle(qtb,FixQTB); // clang-format on #else diff --git a/src/USER-QUIP/pair_quip.h b/src/USER-QUIP/pair_quip.h index 0657d3c97c..edc2e8336a 100644 --- a/src/USER-QUIP/pair_quip.h +++ b/src/USER-QUIP/pair_quip.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(quip,PairQUIP) +PairStyle(quip,PairQUIP); // clang-format on #else diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index 89e85c3b97..d73383acca 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -17,7 +17,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(bond/react,FixBondReact) +FixStyle(bond/react,FixBondReact); // clang-format on #else diff --git a/src/USER-REAXC/compute_spec_atom.h b/src/USER-REAXC/compute_spec_atom.h index 78de3a7582..cab2d9ac6c 100644 --- a/src/USER-REAXC/compute_spec_atom.h +++ b/src/USER-REAXC/compute_spec_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(SPEC/ATOM,ComputeSpecAtom) +ComputeStyle(SPEC/ATOM,ComputeSpecAtom); // clang-format on #else diff --git a/src/USER-REAXC/fix_qeq_reax.h b/src/USER-REAXC/fix_qeq_reax.h index fed1fc3be1..7fb7783cb3 100644 --- a/src/USER-REAXC/fix_qeq_reax.h +++ b/src/USER-REAXC/fix_qeq_reax.h @@ -23,7 +23,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(qeq/reax,FixQEqReax) +FixStyle(qeq/reax,FixQEqReax); // clang-format on #else diff --git a/src/USER-REAXC/fix_reaxc.h b/src/USER-REAXC/fix_reaxc.h index 5e324a1add..d9caa65f47 100644 --- a/src/USER-REAXC/fix_reaxc.h +++ b/src/USER-REAXC/fix_reaxc.h @@ -23,7 +23,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(REAXC,FixReaxC) +FixStyle(REAXC,FixReaxC); // clang-format on #else diff --git a/src/USER-REAXC/fix_reaxc_bonds.h b/src/USER-REAXC/fix_reaxc_bonds.h index bbfe714d0c..f3fedad1f0 100644 --- a/src/USER-REAXC/fix_reaxc_bonds.h +++ b/src/USER-REAXC/fix_reaxc_bonds.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(reax/c/bonds,FixReaxCBonds) +FixStyle(reax/c/bonds,FixReaxCBonds); // clang-format on #else diff --git a/src/USER-REAXC/fix_reaxc_species.h b/src/USER-REAXC/fix_reaxc_species.h index 8fb2343e39..6436257410 100644 --- a/src/USER-REAXC/fix_reaxc_species.h +++ b/src/USER-REAXC/fix_reaxc_species.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(reax/c/species,FixReaxCSpecies) +FixStyle(reax/c/species,FixReaxCSpecies); // clang-format on #else diff --git a/src/USER-REAXC/pair_reaxc.h b/src/USER-REAXC/pair_reaxc.h index 5e15876ce1..863f9a6d19 100644 --- a/src/USER-REAXC/pair_reaxc.h +++ b/src/USER-REAXC/pair_reaxc.h @@ -23,7 +23,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(reax/c,PairReaxC) +PairStyle(reax/c,PairReaxC); // clang-format on #else diff --git a/src/USER-SCAFACOS/scafacos.h b/src/USER-SCAFACOS/scafacos.h index e52159e9e6..65f4b023e5 100644 --- a/src/USER-SCAFACOS/scafacos.h +++ b/src/USER-SCAFACOS/scafacos.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(scafacos,Scafacos) +KSpaceStyle(scafacos,Scafacos); // clang-format on #else diff --git a/src/USER-SDPD/fix_meso_move.h b/src/USER-SDPD/fix_meso_move.h index 4a39e75982..9a41fdd76e 100644 --- a/src/USER-SDPD/fix_meso_move.h +++ b/src/USER-SDPD/fix_meso_move.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(meso/move,FixMesoMove) +FixStyle(meso/move,FixMesoMove); // clang-format on #else diff --git a/src/USER-SDPD/fix_rigid_meso.h b/src/USER-SDPD/fix_rigid_meso.h index af86d579e0..cbf83bee6f 100644 --- a/src/USER-SDPD/fix_rigid_meso.h +++ b/src/USER-SDPD/fix_rigid_meso.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(rigid/meso,FixRigidMeso) +FixStyle(rigid/meso,FixRigidMeso); // clang-format on #else diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h index 16da1661f6..4f8316c69e 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sdpd/taitwater/isothermal,PairSDPDTaitwaterIsothermal) +PairStyle(sdpd/taitwater/isothermal,PairSDPDTaitwaterIsothermal); // clang-format on #else diff --git a/src/USER-SMD/atom_vec_smd.h b/src/USER-SMD/atom_vec_smd.h index cae7d12648..c0aec79a70 100644 --- a/src/USER-SMD/atom_vec_smd.h +++ b/src/USER-SMD/atom_vec_smd.h @@ -24,7 +24,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(smd,AtomVecSMD) +AtomStyle(smd,AtomVecSMD); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_contact_radius.h b/src/USER-SMD/compute_smd_contact_radius.h index 3479d9a35d..e591eee7bd 100644 --- a/src/USER-SMD/compute_smd_contact_radius.h +++ b/src/USER-SMD/compute_smd_contact_radius.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/contact/radius,ComputeSMDContactRadius) +ComputeStyle(smd/contact/radius,ComputeSMDContactRadius); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_damage.h b/src/USER-SMD/compute_smd_damage.h index 4953f82595..b193f81c3f 100644 --- a/src/USER-SMD/compute_smd_damage.h +++ b/src/USER-SMD/compute_smd_damage.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/damage,ComputeSMDDamage) +ComputeStyle(smd/damage,ComputeSMDDamage); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_hourglass_error.h b/src/USER-SMD/compute_smd_hourglass_error.h index 66aed348ba..95a0d0a986 100644 --- a/src/USER-SMD/compute_smd_hourglass_error.h +++ b/src/USER-SMD/compute_smd_hourglass_error.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/hourglass/error,ComputeSMDHourglassError) +ComputeStyle(smd/hourglass/error,ComputeSMDHourglassError); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_internal_energy.h b/src/USER-SMD/compute_smd_internal_energy.h index 219843edd0..904e105749 100644 --- a/src/USER-SMD/compute_smd_internal_energy.h +++ b/src/USER-SMD/compute_smd_internal_energy.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/internal/energy,ComputeSMDInternalEnergy) +ComputeStyle(smd/internal/energy,ComputeSMDInternalEnergy); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_plastic_strain.h b/src/USER-SMD/compute_smd_plastic_strain.h index 9420e38c52..b7b90ac060 100644 --- a/src/USER-SMD/compute_smd_plastic_strain.h +++ b/src/USER-SMD/compute_smd_plastic_strain.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/plastic/strain,ComputeSMDPlasticStrain) +ComputeStyle(smd/plastic/strain,ComputeSMDPlasticStrain); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_plastic_strain_rate.h b/src/USER-SMD/compute_smd_plastic_strain_rate.h index ae8528f9ef..3c9ae2de05 100644 --- a/src/USER-SMD/compute_smd_plastic_strain_rate.h +++ b/src/USER-SMD/compute_smd_plastic_strain_rate.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/plastic/strain/rate,ComputeSMDPlasticStrainRate) +ComputeStyle(smd/plastic/strain/rate,ComputeSMDPlasticStrainRate); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_rho.h b/src/USER-SMD/compute_smd_rho.h index 1b63d6fd7f..7fd7bcec81 100644 --- a/src/USER-SMD/compute_smd_rho.h +++ b/src/USER-SMD/compute_smd_rho.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/rho,ComputeSMDRho) +ComputeStyle(smd/rho,ComputeSMDRho); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_tlsph_defgrad.h b/src/USER-SMD/compute_smd_tlsph_defgrad.h index d91f904daf..ab0064fd88 100644 --- a/src/USER-SMD/compute_smd_tlsph_defgrad.h +++ b/src/USER-SMD/compute_smd_tlsph_defgrad.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/tlsph/defgrad,ComputeSMDTLSPHDefgrad) +ComputeStyle(smd/tlsph/defgrad,ComputeSMDTLSPHDefgrad); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_tlsph_dt.h b/src/USER-SMD/compute_smd_tlsph_dt.h index fa7ec3c9af..7316317ee3 100644 --- a/src/USER-SMD/compute_smd_tlsph_dt.h +++ b/src/USER-SMD/compute_smd_tlsph_dt.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/tlsph/dt,ComputeSMDTlsphDt) +ComputeStyle(smd/tlsph/dt,ComputeSMDTlsphDt); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_tlsph_num_neighs.h b/src/USER-SMD/compute_smd_tlsph_num_neighs.h index b35d05e594..c86ff2ab20 100644 --- a/src/USER-SMD/compute_smd_tlsph_num_neighs.h +++ b/src/USER-SMD/compute_smd_tlsph_num_neighs.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/tlsph/num/neighs,ComputeSMDTLSPHNumNeighs) +ComputeStyle(smd/tlsph/num/neighs,ComputeSMDTLSPHNumNeighs); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_tlsph_shape.h b/src/USER-SMD/compute_smd_tlsph_shape.h index 99410025b7..2ddaf5818d 100644 --- a/src/USER-SMD/compute_smd_tlsph_shape.h +++ b/src/USER-SMD/compute_smd_tlsph_shape.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/tlsph/shape,ComputeSmdTlsphShape) +ComputeStyle(smd/tlsph/shape,ComputeSmdTlsphShape); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_tlsph_strain.h b/src/USER-SMD/compute_smd_tlsph_strain.h index e604af1bda..50d0041384 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain.h +++ b/src/USER-SMD/compute_smd_tlsph_strain.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/tlsph/strain,ComputeSMDTLSPHstrain) +ComputeStyle(smd/tlsph/strain,ComputeSMDTLSPHstrain); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_tlsph_strain_rate.h b/src/USER-SMD/compute_smd_tlsph_strain_rate.h index ec77480448..b5edc18fb2 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain_rate.h +++ b/src/USER-SMD/compute_smd_tlsph_strain_rate.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/tlsph/strain/rate,ComputeSMDTLSPHStrainRate) +ComputeStyle(smd/tlsph/strain/rate,ComputeSMDTLSPHStrainRate); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_tlsph_stress.h b/src/USER-SMD/compute_smd_tlsph_stress.h index ce55583d82..dac6384145 100644 --- a/src/USER-SMD/compute_smd_tlsph_stress.h +++ b/src/USER-SMD/compute_smd_tlsph_stress.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/tlsph/stress,ComputeSMDTLSPHStress) +ComputeStyle(smd/tlsph/stress,ComputeSMDTLSPHStress); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_triangle_vertices.h b/src/USER-SMD/compute_smd_triangle_vertices.h index b8a2a1f309..5d296621b2 100644 --- a/src/USER-SMD/compute_smd_triangle_vertices.h +++ b/src/USER-SMD/compute_smd_triangle_vertices.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/triangle/vertices,ComputeSMDTriangleVertices) +ComputeStyle(smd/triangle/vertices,ComputeSMDTriangleVertices); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_ulsph_effm.h b/src/USER-SMD/compute_smd_ulsph_effm.h index 50c8b1fc10..9d46ebee3b 100644 --- a/src/USER-SMD/compute_smd_ulsph_effm.h +++ b/src/USER-SMD/compute_smd_ulsph_effm.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/ulsph/effm,ComputeSMD_Ulsph_Effm) +ComputeStyle(smd/ulsph/effm,ComputeSMD_Ulsph_Effm); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_ulsph_num_neighs.h b/src/USER-SMD/compute_smd_ulsph_num_neighs.h index ec33daa006..7ca7096c25 100644 --- a/src/USER-SMD/compute_smd_ulsph_num_neighs.h +++ b/src/USER-SMD/compute_smd_ulsph_num_neighs.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/ulsph/num/neighs,ComputeSMDULSPHNumNeighs) +ComputeStyle(smd/ulsph/num/neighs,ComputeSMDULSPHNumNeighs); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_ulsph_strain.h b/src/USER-SMD/compute_smd_ulsph_strain.h index 8624b4bf6b..f047918bd0 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain.h +++ b/src/USER-SMD/compute_smd_ulsph_strain.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/ulsph/strain,ComputeSMDULSPHstrain) +ComputeStyle(smd/ulsph/strain,ComputeSMDULSPHstrain); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_ulsph_strain_rate.h b/src/USER-SMD/compute_smd_ulsph_strain_rate.h index b2d85e0bfc..16bc888288 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain_rate.h +++ b/src/USER-SMD/compute_smd_ulsph_strain_rate.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/ulsph/strain/rate,ComputeSMDULSPHStrainRate) +ComputeStyle(smd/ulsph/strain/rate,ComputeSMDULSPHStrainRate); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_ulsph_stress.h b/src/USER-SMD/compute_smd_ulsph_stress.h index 9bb78b5b05..0e923a853d 100644 --- a/src/USER-SMD/compute_smd_ulsph_stress.h +++ b/src/USER-SMD/compute_smd_ulsph_stress.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/ulsph/stress,ComputeSMDULSPHStress) +ComputeStyle(smd/ulsph/stress,ComputeSMDULSPHStress); // clang-format on #else diff --git a/src/USER-SMD/compute_smd_vol.h b/src/USER-SMD/compute_smd_vol.h index 82daeb7418..ed3979915d 100644 --- a/src/USER-SMD/compute_smd_vol.h +++ b/src/USER-SMD/compute_smd_vol.h @@ -25,7 +25,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(smd/vol,ComputeSMDVol) +ComputeStyle(smd/vol,ComputeSMDVol); // clang-format on #else diff --git a/src/USER-SMD/fix_smd_adjust_dt.h b/src/USER-SMD/fix_smd_adjust_dt.h index f8f572f88a..b27e89d114 100644 --- a/src/USER-SMD/fix_smd_adjust_dt.h +++ b/src/USER-SMD/fix_smd_adjust_dt.h @@ -24,7 +24,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(smd/adjust_dt,FixSMDTlsphDtReset) +FixStyle(smd/adjust_dt,FixSMDTlsphDtReset); // clang-format on #else diff --git a/src/USER-SMD/fix_smd_integrate_tlsph.h b/src/USER-SMD/fix_smd_integrate_tlsph.h index 9c62cec150..594b2b1f83 100644 --- a/src/USER-SMD/fix_smd_integrate_tlsph.h +++ b/src/USER-SMD/fix_smd_integrate_tlsph.h @@ -25,7 +25,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(smd/integrate_tlsph,FixSMDIntegrateTlsph) +FixStyle(smd/integrate_tlsph,FixSMDIntegrateTlsph); // clang-format on #else diff --git a/src/USER-SMD/fix_smd_integrate_ulsph.h b/src/USER-SMD/fix_smd_integrate_ulsph.h index 2297d6c78c..29e3f849e2 100644 --- a/src/USER-SMD/fix_smd_integrate_ulsph.h +++ b/src/USER-SMD/fix_smd_integrate_ulsph.h @@ -25,7 +25,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(smd/integrate_ulsph,FixSMDIntegrateUlsph) +FixStyle(smd/integrate_ulsph,FixSMDIntegrateUlsph); // clang-format on #else diff --git a/src/USER-SMD/fix_smd_move_triangulated_surface.h b/src/USER-SMD/fix_smd_move_triangulated_surface.h index 8d64f83396..d0a20c914c 100644 --- a/src/USER-SMD/fix_smd_move_triangulated_surface.h +++ b/src/USER-SMD/fix_smd_move_triangulated_surface.h @@ -24,7 +24,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(smd/move_tri_surf,FixSMDMoveTriSurf) +FixStyle(smd/move_tri_surf,FixSMDMoveTriSurf); // clang-format on #else diff --git a/src/USER-SMD/fix_smd_setvel.h b/src/USER-SMD/fix_smd_setvel.h index 20014a070e..fa82452060 100644 --- a/src/USER-SMD/fix_smd_setvel.h +++ b/src/USER-SMD/fix_smd_setvel.h @@ -24,7 +24,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(smd/setvel,FixSMDSetVel) +FixStyle(smd/setvel,FixSMDSetVel); // clang-format on #else diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h index 1010329032..64e573a7ba 100644 --- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h +++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h @@ -27,7 +27,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(SMD_TLSPH_NEIGHBORS,FixSMD_TLSPH_ReferenceConfiguration) +FixStyle(SMD_TLSPH_NEIGHBORS,FixSMD_TLSPH_ReferenceConfiguration); // clang-format on #else diff --git a/src/USER-SMD/fix_smd_wall_surface.h b/src/USER-SMD/fix_smd_wall_surface.h index e2af3a68e0..f29d743d26 100644 --- a/src/USER-SMD/fix_smd_wall_surface.h +++ b/src/USER-SMD/fix_smd_wall_surface.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(smd/wall_surface,FixSMDWallSurface) +FixStyle(smd/wall_surface,FixSMDWallSurface); // clang-format on #else diff --git a/src/USER-SMD/pair_smd_hertz.h b/src/USER-SMD/pair_smd_hertz.h index 924cf12237..fbe634d143 100644 --- a/src/USER-SMD/pair_smd_hertz.h +++ b/src/USER-SMD/pair_smd_hertz.h @@ -25,7 +25,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(smd/hertz,PairHertz) +PairStyle(smd/hertz,PairHertz); // clang-format on #else diff --git a/src/USER-SMD/pair_smd_tlsph.h b/src/USER-SMD/pair_smd_tlsph.h index e5fafa1607..2c191db74b 100644 --- a/src/USER-SMD/pair_smd_tlsph.h +++ b/src/USER-SMD/pair_smd_tlsph.h @@ -24,7 +24,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(smd/tlsph,PairTlsph) +PairStyle(smd/tlsph,PairTlsph); // clang-format on #else diff --git a/src/USER-SMD/pair_smd_triangulated_surface.h b/src/USER-SMD/pair_smd_triangulated_surface.h index 587f33374b..fb2f4e1c35 100644 --- a/src/USER-SMD/pair_smd_triangulated_surface.h +++ b/src/USER-SMD/pair_smd_triangulated_surface.h @@ -25,7 +25,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(smd/tri_surface,PairTriSurf) +PairStyle(smd/tri_surface,PairTriSurf); // clang-format on #else diff --git a/src/USER-SMD/pair_smd_ulsph.h b/src/USER-SMD/pair_smd_ulsph.h index 179f81b3e6..9d8e2b7d71 100644 --- a/src/USER-SMD/pair_smd_ulsph.h +++ b/src/USER-SMD/pair_smd_ulsph.h @@ -24,7 +24,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(smd/ulsph,PairULSPH) +PairStyle(smd/ulsph,PairULSPH); // clang-format on #else diff --git a/src/USER-SMTBQ/pair_smtbq.h b/src/USER-SMTBQ/pair_smtbq.h index 94cb43fd94..5ec9e80a95 100644 --- a/src/USER-SMTBQ/pair_smtbq.h +++ b/src/USER-SMTBQ/pair_smtbq.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(smtbq,PairSMTBQ) +PairStyle(smtbq,PairSMTBQ); // clang-format on #else diff --git a/src/USER-SPH/atom_vec_sph.h b/src/USER-SPH/atom_vec_sph.h index ece38d6809..503b5f9f47 100644 --- a/src/USER-SPH/atom_vec_sph.h +++ b/src/USER-SPH/atom_vec_sph.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(sph,AtomVecSPH) +AtomStyle(sph,AtomVecSPH); // clang-format on #else diff --git a/src/USER-SPH/compute_sph_e_atom.h b/src/USER-SPH/compute_sph_e_atom.h index 5d6337bca0..f4b090726d 100644 --- a/src/USER-SPH/compute_sph_e_atom.h +++ b/src/USER-SPH/compute_sph_e_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(sph/e/atom,ComputeSPHEAtom) +ComputeStyle(sph/e/atom,ComputeSPHEAtom); // clang-format on #else diff --git a/src/USER-SPH/compute_sph_rho_atom.h b/src/USER-SPH/compute_sph_rho_atom.h index eae3094627..f94bc2d240 100644 --- a/src/USER-SPH/compute_sph_rho_atom.h +++ b/src/USER-SPH/compute_sph_rho_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(sph/rho/atom,ComputeSPHRhoAtom) +ComputeStyle(sph/rho/atom,ComputeSPHRhoAtom); // clang-format on #else diff --git a/src/USER-SPH/compute_sph_t_atom.h b/src/USER-SPH/compute_sph_t_atom.h index 2d77a1ffb3..e0f0030d38 100644 --- a/src/USER-SPH/compute_sph_t_atom.h +++ b/src/USER-SPH/compute_sph_t_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(sph/t/atom,ComputeSPHTAtom) +ComputeStyle(sph/t/atom,ComputeSPHTAtom); // clang-format on #else diff --git a/src/USER-SPH/fix_sph.h b/src/USER-SPH/fix_sph.h index b3478f8711..9f160258aa 100644 --- a/src/USER-SPH/fix_sph.h +++ b/src/USER-SPH/fix_sph.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(sph,FixSPH) +FixStyle(sph,FixSPH); // clang-format on #else diff --git a/src/USER-SPH/fix_sph_stationary.h b/src/USER-SPH/fix_sph_stationary.h index fc0ec7596d..6ecc0323c1 100644 --- a/src/USER-SPH/fix_sph_stationary.h +++ b/src/USER-SPH/fix_sph_stationary.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(sph/stationary,FixSPHStationary) +FixStyle(sph/stationary,FixSPHStationary); // clang-format on #else diff --git a/src/USER-SPH/pair_sph_heatconduction.h b/src/USER-SPH/pair_sph_heatconduction.h index 3d1cf28f71..8ce641a949 100644 --- a/src/USER-SPH/pair_sph_heatconduction.h +++ b/src/USER-SPH/pair_sph_heatconduction.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sph/heatconduction,PairSPHHeatConduction) +PairStyle(sph/heatconduction,PairSPHHeatConduction); // clang-format on #else diff --git a/src/USER-SPH/pair_sph_idealgas.h b/src/USER-SPH/pair_sph_idealgas.h index 96f7cb809c..335f2e03b5 100644 --- a/src/USER-SPH/pair_sph_idealgas.h +++ b/src/USER-SPH/pair_sph_idealgas.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sph/idealgas,PairSPHIdealGas) +PairStyle(sph/idealgas,PairSPHIdealGas); // clang-format on #else diff --git a/src/USER-SPH/pair_sph_lj.h b/src/USER-SPH/pair_sph_lj.h index 4da35efb28..aba0bf732f 100644 --- a/src/USER-SPH/pair_sph_lj.h +++ b/src/USER-SPH/pair_sph_lj.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sph/lj,PairSPHLJ) +PairStyle(sph/lj,PairSPHLJ); // clang-format on #else diff --git a/src/USER-SPH/pair_sph_rhosum.h b/src/USER-SPH/pair_sph_rhosum.h index e50f881585..640e0e905e 100644 --- a/src/USER-SPH/pair_sph_rhosum.h +++ b/src/USER-SPH/pair_sph_rhosum.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sph/rhosum,PairSPHRhoSum) +PairStyle(sph/rhosum,PairSPHRhoSum); // clang-format on #else diff --git a/src/USER-SPH/pair_sph_taitwater.h b/src/USER-SPH/pair_sph_taitwater.h index 6e94f73d89..bf59c18bdb 100644 --- a/src/USER-SPH/pair_sph_taitwater.h +++ b/src/USER-SPH/pair_sph_taitwater.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sph/taitwater,PairSPHTaitwater) +PairStyle(sph/taitwater,PairSPHTaitwater); // clang-format on #else diff --git a/src/USER-SPH/pair_sph_taitwater_morris.h b/src/USER-SPH/pair_sph_taitwater_morris.h index 6f0bb31055..e04a96a6ea 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.h +++ b/src/USER-SPH/pair_sph_taitwater_morris.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(sph/taitwater/morris,PairSPHTaitwaterMorris) +PairStyle(sph/taitwater/morris,PairSPHTaitwaterMorris); // clang-format on #else diff --git a/src/USER-TALLY/compute_force_tally.h b/src/USER-TALLY/compute_force_tally.h index 32e80f7358..f112e23dd9 100644 --- a/src/USER-TALLY/compute_force_tally.h +++ b/src/USER-TALLY/compute_force_tally.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(force/tally,ComputeForceTally) +ComputeStyle(force/tally,ComputeForceTally); // clang-format on #else diff --git a/src/USER-TALLY/compute_heat_flux_tally.h b/src/USER-TALLY/compute_heat_flux_tally.h index 9cf21b45b3..09d5cdeb1d 100644 --- a/src/USER-TALLY/compute_heat_flux_tally.h +++ b/src/USER-TALLY/compute_heat_flux_tally.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(heat/flux/tally,ComputeHeatFluxTally) +ComputeStyle(heat/flux/tally,ComputeHeatFluxTally); // clang-format on #else diff --git a/src/USER-TALLY/compute_pe_mol_tally.h b/src/USER-TALLY/compute_pe_mol_tally.h index a64de0e2b5..d53f70b94f 100644 --- a/src/USER-TALLY/compute_pe_mol_tally.h +++ b/src/USER-TALLY/compute_pe_mol_tally.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pe/mol/tally,ComputePEMolTally) +ComputeStyle(pe/mol/tally,ComputePEMolTally); // clang-format on #else diff --git a/src/USER-TALLY/compute_pe_tally.h b/src/USER-TALLY/compute_pe_tally.h index e6246d73a7..05ca46c1f9 100644 --- a/src/USER-TALLY/compute_pe_tally.h +++ b/src/USER-TALLY/compute_pe_tally.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pe/tally,ComputePETally) +ComputeStyle(pe/tally,ComputePETally); // clang-format on #else diff --git a/src/USER-TALLY/compute_stress_tally.h b/src/USER-TALLY/compute_stress_tally.h index a29954bb03..e73a1a05e2 100644 --- a/src/USER-TALLY/compute_stress_tally.h +++ b/src/USER-TALLY/compute_stress_tally.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(stress/tally,ComputeStressTally) +ComputeStyle(stress/tally,ComputeStressTally); // clang-format on #else diff --git a/src/USER-UEF/compute_pressure_uef.h b/src/USER-UEF/compute_pressure_uef.h index e3de684dc4..b52217ee4f 100644 --- a/src/USER-UEF/compute_pressure_uef.h +++ b/src/USER-UEF/compute_pressure_uef.h @@ -15,7 +15,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pressure/uef,ComputePressureUef) +ComputeStyle(pressure/uef,ComputePressureUef); // clang-format on #else diff --git a/src/USER-UEF/compute_temp_uef.h b/src/USER-UEF/compute_temp_uef.h index 515e6a0fc5..cb6b40d9a2 100644 --- a/src/USER-UEF/compute_temp_uef.h +++ b/src/USER-UEF/compute_temp_uef.h @@ -15,7 +15,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/uef,ComputeTempUef) +ComputeStyle(temp/uef,ComputeTempUef); // clang-format on #else diff --git a/src/USER-UEF/dump_cfg_uef.h b/src/USER-UEF/dump_cfg_uef.h index dd68670f14..1e9e5762a0 100644 --- a/src/USER-UEF/dump_cfg_uef.h +++ b/src/USER-UEF/dump_cfg_uef.h @@ -15,7 +15,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(cfg/uef,DumpCFGUef) +DumpStyle(cfg/uef,DumpCFGUef); // clang-format on #else diff --git a/src/USER-UEF/fix_npt_uef.h b/src/USER-UEF/fix_npt_uef.h index c1d08a65c2..675e3fccde 100644 --- a/src/USER-UEF/fix_npt_uef.h +++ b/src/USER-UEF/fix_npt_uef.h @@ -15,7 +15,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/uef,FixNPTUef) +FixStyle(npt/uef,FixNPTUef); // clang-format on #else diff --git a/src/USER-UEF/fix_nvt_uef.h b/src/USER-UEF/fix_nvt_uef.h index e77e30da0f..d373fd6040 100644 --- a/src/USER-UEF/fix_nvt_uef.h +++ b/src/USER-UEF/fix_nvt_uef.h @@ -15,7 +15,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/uef,FixNVTUef) +FixStyle(nvt/uef,FixNVTUef); // clang-format on #else diff --git a/src/USER-VTK/dump_vtk.h b/src/USER-VTK/dump_vtk.h index 995a893464..21fc6f1c3d 100644 --- a/src/USER-VTK/dump_vtk.h +++ b/src/USER-VTK/dump_vtk.h @@ -17,7 +17,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(vtk,DumpVTK) +DumpStyle(vtk,DumpVTK); // clang-format on #else diff --git a/src/USER-YAFF/angle_cross.h b/src/USER-YAFF/angle_cross.h index d42f5dbec7..e8ac17f75e 100644 --- a/src/USER-YAFF/angle_cross.h +++ b/src/USER-YAFF/angle_cross.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(cross,AngleCross) +AngleStyle(cross,AngleCross); // clang-format on #else diff --git a/src/USER-YAFF/angle_mm3.h b/src/USER-YAFF/angle_mm3.h index 39ac761a47..ce83ed43ae 100644 --- a/src/USER-YAFF/angle_mm3.h +++ b/src/USER-YAFF/angle_mm3.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(mm3,AngleMM3) +AngleStyle(mm3,AngleMM3); // clang-format on #else diff --git a/src/USER-YAFF/bond_mm3.h b/src/USER-YAFF/bond_mm3.h index da6000af0c..52b63f93bc 100644 --- a/src/USER-YAFF/bond_mm3.h +++ b/src/USER-YAFF/bond_mm3.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(mm3,BondMM3) +BondStyle(mm3,BondMM3); // clang-format on #else diff --git a/src/USER-YAFF/improper_distharm.h b/src/USER-YAFF/improper_distharm.h index 5f2fb1aaa3..85597f6878 100644 --- a/src/USER-YAFF/improper_distharm.h +++ b/src/USER-YAFF/improper_distharm.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(distharm,ImproperDistHarm) +ImproperStyle(distharm,ImproperDistHarm); // clang-format on #else diff --git a/src/USER-YAFF/improper_sqdistharm.h b/src/USER-YAFF/improper_sqdistharm.h index 51db70cec3..20ee793425 100644 --- a/src/USER-YAFF/improper_sqdistharm.h +++ b/src/USER-YAFF/improper_sqdistharm.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(sqdistharm,ImproperSQDistHarm) +ImproperStyle(sqdistharm,ImproperSQDistHarm); // clang-format on #else diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h index 7fc60f385a..7b7568ff33 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/switch3/coulgauss/long,PairLJSwitch3CoulGaussLong) +PairStyle(lj/switch3/coulgauss/long,PairLJSwitch3CoulGaussLong); // clang-format on #else diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h index a4c97246f8..e247460944 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(mm3/switch3/coulgauss/long,PairMM3Switch3CoulGaussLong) +PairStyle(mm3/switch3/coulgauss/long,PairMM3Switch3CoulGaussLong); // clang-format on #else diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h index 6f32b1a81d..3665f3c6f9 100644 --- a/src/VORONOI/compute_voronoi_atom.h +++ b/src/VORONOI/compute_voronoi_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(voronoi/atom,ComputeVoronoi) +ComputeStyle(voronoi/atom,ComputeVoronoi); // clang-format on #else diff --git a/src/angle_deprecated.h b/src/angle_deprecated.h index d4abd0f43a..a742bcd99d 100644 --- a/src/angle_deprecated.h +++ b/src/angle_deprecated.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(DEPRECATED,AngleDeprecated) +AngleStyle(DEPRECATED,AngleDeprecated); // clang-format on #else diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h index 49e6ada1e6..a942353c2c 100644 --- a/src/angle_hybrid.h +++ b/src/angle_hybrid.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(hybrid,AngleHybrid) +AngleStyle(hybrid,AngleHybrid); // clang-format on #else diff --git a/src/angle_zero.h b/src/angle_zero.h index a07eef3a0c..ad51886d8b 100644 --- a/src/angle_zero.h +++ b/src/angle_zero.h @@ -13,7 +13,7 @@ #ifdef ANGLE_CLASS // clang-format off -AngleStyle(zero,AngleZero) +AngleStyle(zero,AngleZero); // clang-format on #else diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index e5f8d19a74..4ec0ff2c10 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(atomic,AtomVecAtomic) +AtomStyle(atomic,AtomVecAtomic); // clang-format on #else diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index 533d7975c1..ad2f8b2ea6 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -104,16 +104,18 @@ void AtomVecBody::process_args(int narg, char **arg) if (narg < 1) error->all(FLERR,"Invalid atom_style body command"); - if (0) bptr = nullptr; + if (0) { + bptr = nullptr; #define BODY_CLASS #define BodyStyle(key,Class) \ - else if (strcmp(arg[0],#key) == 0) bptr = new Class(lmp,narg,arg); + } else if (strcmp(arg[0],#key) == 0) { \ + bptr = new Class(lmp,narg,arg); #include "style_body.h" #undef BodyStyle #undef BODY_CLASS - else error->all(FLERR,utils:: + } else error->all(FLERR,utils:: check_packages_for_style("body",arg[0],lmp).c_str()); bptr->avec = this; diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index c7e806487d..32af2838eb 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(body,AtomVecBody) +AtomStyle(body,AtomVecBody); // clang-format on #else diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index c5c56a3c8c..4c5f2c2e81 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(charge,AtomVecCharge) +AtomStyle(charge,AtomVecCharge); // clang-format on #else diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index 72a0fa5685..6b1636d7da 100644 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(ellipsoid,AtomVecEllipsoid) +AtomStyle(ellipsoid,AtomVecEllipsoid); // clang-format on #else diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index fce4efbd52..203219861a 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(hybrid,AtomVecHybrid) +AtomStyle(hybrid,AtomVecHybrid); // clang-format on #else diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index 13c731bbb9..d07d16e4bb 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(line,AtomVecLine) +AtomStyle(line,AtomVecLine); // clang-format on #else diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index a8f503b6ce..0fdf908f1c 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(sphere,AtomVecSphere) +AtomStyle(sphere,AtomVecSphere); // clang-format on #else diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index aa741612e4..8f873fa412 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -13,7 +13,7 @@ #ifdef ATOM_CLASS // clang-format off -AtomStyle(tri,AtomVecTri) +AtomStyle(tri,AtomVecTri); // clang-format on #else diff --git a/src/balance.h b/src/balance.h index fb79a02152..56551f65fe 100644 --- a/src/balance.h +++ b/src/balance.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(balance,Balance) +CommandStyle(balance,Balance); // clang-format on #else diff --git a/src/bond_deprecated.h b/src/bond_deprecated.h index 738aed04cd..3595e51da8 100644 --- a/src/bond_deprecated.h +++ b/src/bond_deprecated.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(DEPRECATED,BondDeprecated) +BondStyle(DEPRECATED,BondDeprecated); // clang-format on #else diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index ca22a78372..81514850e2 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(hybrid,BondHybrid) +BondStyle(hybrid,BondHybrid); // clang-format on #else diff --git a/src/bond_zero.h b/src/bond_zero.h index 99945a83cb..5480b011e0 100644 --- a/src/bond_zero.h +++ b/src/bond_zero.h @@ -13,7 +13,7 @@ #ifdef BOND_CLASS // clang-format off -BondStyle(zero,BondZero) +BondStyle(zero,BondZero); // clang-format on #else diff --git a/src/change_box.h b/src/change_box.h index 113e25e404..c98afede3a 100644 --- a/src/change_box.h +++ b/src/change_box.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(change_box,ChangeBox) +CommandStyle(change_box,ChangeBox); // clang-format on #else diff --git a/src/compute_adf.h b/src/compute_adf.h index 96964f3f71..f53c1f9fdf 100644 --- a/src/compute_adf.h +++ b/src/compute_adf.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(adf,ComputeADF) +ComputeStyle(adf,ComputeADF); // clang-format on #else diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h index f9fc227471..898946f8e8 100644 --- a/src/compute_aggregate_atom.h +++ b/src/compute_aggregate_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(aggregate/atom,ComputeAggregateAtom) +ComputeStyle(aggregate/atom,ComputeAggregateAtom); // clang-format on #else diff --git a/src/compute_angle.h b/src/compute_angle.h index 781b272cdb..7102f44047 100644 --- a/src/compute_angle.h +++ b/src/compute_angle.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(angle,ComputeAngle) +ComputeStyle(angle,ComputeAngle); // clang-format on #else diff --git a/src/compute_angle_local.h b/src/compute_angle_local.h index 32b0cc96f8..80b6c8aa4d 100644 --- a/src/compute_angle_local.h +++ b/src/compute_angle_local.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(angle/local,ComputeAngleLocal) +ComputeStyle(angle/local,ComputeAngleLocal); // clang-format on #else diff --git a/src/compute_angmom_chunk.h b/src/compute_angmom_chunk.h index 331cc9ea99..6f931022f2 100644 --- a/src/compute_angmom_chunk.h +++ b/src/compute_angmom_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(angmom/chunk,ComputeAngmomChunk) +ComputeStyle(angmom/chunk,ComputeAngmomChunk); // clang-format on #else diff --git a/src/compute_bond.h b/src/compute_bond.h index 00ab7a0b82..c00cba651e 100644 --- a/src/compute_bond.h +++ b/src/compute_bond.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(bond,ComputeBond) +ComputeStyle(bond,ComputeBond); // clang-format on #else diff --git a/src/compute_bond_local.h b/src/compute_bond_local.h index 219d3fd0e4..0e7e6a15b0 100644 --- a/src/compute_bond_local.h +++ b/src/compute_bond_local.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(bond/local,ComputeBondLocal) +ComputeStyle(bond/local,ComputeBondLocal); // clang-format on #else diff --git a/src/compute_centro_atom.h b/src/compute_centro_atom.h index 9a536fecdb..bcbf3b26cd 100644 --- a/src/compute_centro_atom.h +++ b/src/compute_centro_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(centro/atom,ComputeCentroAtom) +ComputeStyle(centro/atom,ComputeCentroAtom); // clang-format on #else diff --git a/src/compute_centroid_stress_atom.h b/src/compute_centroid_stress_atom.h index 4a928b580e..18a3c2c303 100644 --- a/src/compute_centroid_stress_atom.h +++ b/src/compute_centroid_stress_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(centroid/stress/atom,ComputeCentroidStressAtom) +ComputeStyle(centroid/stress/atom,ComputeCentroidStressAtom); // clang-format on #else diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h index 88b797427e..e6d2a3d34a 100644 --- a/src/compute_chunk_atom.h +++ b/src/compute_chunk_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(chunk/atom,ComputeChunkAtom) +ComputeStyle(chunk/atom,ComputeChunkAtom); // clang-format on #else diff --git a/src/compute_chunk_spread_atom.h b/src/compute_chunk_spread_atom.h index 4a685ae9f2..3c91a15da1 100644 --- a/src/compute_chunk_spread_atom.h +++ b/src/compute_chunk_spread_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(chunk/spread/atom,ComputeChunkSpreadAtom) +ComputeStyle(chunk/spread/atom,ComputeChunkSpreadAtom); // clang-format on #else diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h index 1314abffc0..0125975e5a 100644 --- a/src/compute_cluster_atom.h +++ b/src/compute_cluster_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(cluster/atom,ComputeClusterAtom) +ComputeStyle(cluster/atom,ComputeClusterAtom); // clang-format on #else diff --git a/src/compute_cna_atom.h b/src/compute_cna_atom.h index cc4544da44..77ba8cca47 100644 --- a/src/compute_cna_atom.h +++ b/src/compute_cna_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(cna/atom,ComputeCNAAtom) +ComputeStyle(cna/atom,ComputeCNAAtom); // clang-format on #else diff --git a/src/compute_com.h b/src/compute_com.h index ddc4c4f037..de828b133c 100644 --- a/src/compute_com.h +++ b/src/compute_com.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(com,ComputeCOM) +ComputeStyle(com,ComputeCOM); // clang-format on #else diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h index dd87203264..5de79b8aca 100644 --- a/src/compute_com_chunk.h +++ b/src/compute_com_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(com/chunk,ComputeCOMChunk) +ComputeStyle(com/chunk,ComputeCOMChunk); // clang-format on #else diff --git a/src/compute_contact_atom.h b/src/compute_contact_atom.h index 0ddae3d618..167b7dc479 100644 --- a/src/compute_contact_atom.h +++ b/src/compute_contact_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(contact/atom,ComputeContactAtom) +ComputeStyle(contact/atom,ComputeContactAtom); // clang-format on #else diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h index 823ce2ba1e..0c30349694 100644 --- a/src/compute_coord_atom.h +++ b/src/compute_coord_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(coord/atom,ComputeCoordAtom) +ComputeStyle(coord/atom,ComputeCoordAtom); // clang-format on #else diff --git a/src/compute_deprecated.h b/src/compute_deprecated.h index 6a6a44558e..036a953262 100644 --- a/src/compute_deprecated.h +++ b/src/compute_deprecated.h @@ -15,7 +15,7 @@ // list all deprecated and removed compute styles here // clang-format off -ComputeStyle(DEPRECATED,ComputeDeprecated) +ComputeStyle(DEPRECATED,ComputeDeprecated); // clang-format on #else diff --git a/src/compute_dihedral.h b/src/compute_dihedral.h index 13f148a3bf..d400f3d989 100644 --- a/src/compute_dihedral.h +++ b/src/compute_dihedral.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(dihedral,ComputeDihedral) +ComputeStyle(dihedral,ComputeDihedral); // clang-format on #else diff --git a/src/compute_dihedral_local.h b/src/compute_dihedral_local.h index ca3d562c87..73eb7be280 100644 --- a/src/compute_dihedral_local.h +++ b/src/compute_dihedral_local.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(dihedral/local,ComputeDihedralLocal) +ComputeStyle(dihedral/local,ComputeDihedralLocal); // clang-format on #else diff --git a/src/compute_dipole_chunk.h b/src/compute_dipole_chunk.h index 7f29da6b84..261e0dc2c5 100644 --- a/src/compute_dipole_chunk.h +++ b/src/compute_dipole_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(dipole/chunk,ComputeDipoleChunk) +ComputeStyle(dipole/chunk,ComputeDipoleChunk); // clang-format on #else diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h index 69e778919a..f635b153fd 100644 --- a/src/compute_displace_atom.h +++ b/src/compute_displace_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(displace/atom,ComputeDisplaceAtom) +ComputeStyle(displace/atom,ComputeDisplaceAtom); // clang-format on #else diff --git a/src/compute_erotate_sphere.h b/src/compute_erotate_sphere.h index f5baa9c679..f6f31daf62 100644 --- a/src/compute_erotate_sphere.h +++ b/src/compute_erotate_sphere.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(erotate/sphere,ComputeERotateSphere) +ComputeStyle(erotate/sphere,ComputeERotateSphere); // clang-format on #else diff --git a/src/compute_erotate_sphere_atom.h b/src/compute_erotate_sphere_atom.h index 2b707ae271..f9a2879832 100644 --- a/src/compute_erotate_sphere_atom.h +++ b/src/compute_erotate_sphere_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(erotate/sphere/atom,ComputeErotateSphereAtom) +ComputeStyle(erotate/sphere/atom,ComputeErotateSphereAtom); // clang-format on #else diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h index 2ca6b15147..f1a1751c79 100644 --- a/src/compute_fragment_atom.h +++ b/src/compute_fragment_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(fragment/atom,ComputeFragmentAtom) +ComputeStyle(fragment/atom,ComputeFragmentAtom); // clang-format on #else diff --git a/src/compute_global_atom.h b/src/compute_global_atom.h index ed8a581d32..d6da23a693 100644 --- a/src/compute_global_atom.h +++ b/src/compute_global_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(global/atom,ComputeGlobalAtom) +ComputeStyle(global/atom,ComputeGlobalAtom); // clang-format on #else diff --git a/src/compute_group_group.h b/src/compute_group_group.h index 8cb9469a55..f54ff87eef 100644 --- a/src/compute_group_group.h +++ b/src/compute_group_group.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(group/group,ComputeGroupGroup) +ComputeStyle(group/group,ComputeGroupGroup); // clang-format on #else diff --git a/src/compute_gyration.h b/src/compute_gyration.h index b6adfa7900..248d365755 100644 --- a/src/compute_gyration.h +++ b/src/compute_gyration.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(gyration,ComputeGyration) +ComputeStyle(gyration,ComputeGyration); // clang-format on #else diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h index 138cd7623b..7453642da1 100644 --- a/src/compute_gyration_chunk.h +++ b/src/compute_gyration_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(gyration/chunk,ComputeGyrationChunk) +ComputeStyle(gyration/chunk,ComputeGyrationChunk); // clang-format on #else diff --git a/src/compute_heat_flux.h b/src/compute_heat_flux.h index 6456b295c5..9c3dbfcf4e 100644 --- a/src/compute_heat_flux.h +++ b/src/compute_heat_flux.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(heat/flux,ComputeHeatFlux) +ComputeStyle(heat/flux,ComputeHeatFlux); // clang-format on #else diff --git a/src/compute_hexorder_atom.h b/src/compute_hexorder_atom.h index c6cddd9b35..2fac2b993f 100644 --- a/src/compute_hexorder_atom.h +++ b/src/compute_hexorder_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(hexorder/atom,ComputeHexOrderAtom) +ComputeStyle(hexorder/atom,ComputeHexOrderAtom); // clang-format on #else diff --git a/src/compute_improper.h b/src/compute_improper.h index e87beb5894..dae7ca5ff1 100644 --- a/src/compute_improper.h +++ b/src/compute_improper.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(improper,ComputeImproper) +ComputeStyle(improper,ComputeImproper); // clang-format on #else diff --git a/src/compute_improper_local.h b/src/compute_improper_local.h index c644dca965..d5fdd2d378 100644 --- a/src/compute_improper_local.h +++ b/src/compute_improper_local.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(improper/local,ComputeImproperLocal) +ComputeStyle(improper/local,ComputeImproperLocal); // clang-format on #else diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h index a930bd3161..c0e0022141 100644 --- a/src/compute_inertia_chunk.h +++ b/src/compute_inertia_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(inertia/chunk,ComputeInertiaChunk) +ComputeStyle(inertia/chunk,ComputeInertiaChunk); // clang-format on #else diff --git a/src/compute_ke.h b/src/compute_ke.h index f6a53417e0..8576883724 100644 --- a/src/compute_ke.h +++ b/src/compute_ke.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(ke,ComputeKE) +ComputeStyle(ke,ComputeKE); // clang-format on #else diff --git a/src/compute_ke_atom.h b/src/compute_ke_atom.h index 8d23408faa..b5b8431e81 100644 --- a/src/compute_ke_atom.h +++ b/src/compute_ke_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(ke/atom,ComputeKEAtom) +ComputeStyle(ke/atom,ComputeKEAtom); // clang-format on #else diff --git a/src/compute_msd.h b/src/compute_msd.h index b1eda5bbd4..1bf3655c6a 100644 --- a/src/compute_msd.h +++ b/src/compute_msd.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(msd,ComputeMSD) +ComputeStyle(msd,ComputeMSD); // clang-format on #else diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h index b5e3fd929c..9eeeb8f0b9 100644 --- a/src/compute_msd_chunk.h +++ b/src/compute_msd_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(msd/chunk,ComputeMSDChunk) +ComputeStyle(msd/chunk,ComputeMSDChunk); // clang-format on #else diff --git a/src/compute_omega_chunk.h b/src/compute_omega_chunk.h index 18d6d784c7..72adb732c6 100644 --- a/src/compute_omega_chunk.h +++ b/src/compute_omega_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(omega/chunk,ComputeOmegaChunk) +ComputeStyle(omega/chunk,ComputeOmegaChunk); // clang-format on #else diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index dd7e264394..e8d7c86f63 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(orientorder/atom,ComputeOrientOrderAtom) +ComputeStyle(orientorder/atom,ComputeOrientOrderAtom); // clang-format on #else diff --git a/src/compute_pair.h b/src/compute_pair.h index 214d0e7d07..ea385eb99c 100644 --- a/src/compute_pair.h +++ b/src/compute_pair.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pair,ComputePair) +ComputeStyle(pair,ComputePair); // clang-format on #else diff --git a/src/compute_pair_local.h b/src/compute_pair_local.h index 003d6129d5..66527b208a 100644 --- a/src/compute_pair_local.h +++ b/src/compute_pair_local.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pair/local,ComputePairLocal) +ComputeStyle(pair/local,ComputePairLocal); // clang-format on #else diff --git a/src/compute_pe.h b/src/compute_pe.h index 08353a5055..1a0ec088d9 100644 --- a/src/compute_pe.h +++ b/src/compute_pe.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pe,ComputePE) +ComputeStyle(pe,ComputePE); // clang-format on #else diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h index 86844eaa7a..6f19d2d68a 100644 --- a/src/compute_pe_atom.h +++ b/src/compute_pe_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pe/atom,ComputePEAtom) +ComputeStyle(pe/atom,ComputePEAtom); // clang-format on #else diff --git a/src/compute_pressure.h b/src/compute_pressure.h index 44a5f73c21..19e649d4ee 100644 --- a/src/compute_pressure.h +++ b/src/compute_pressure.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(pressure,ComputePressure) +ComputeStyle(pressure,ComputePressure); // clang-format on #else diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index 5f8a91c217..fd29be8b1b 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(property/atom,ComputePropertyAtom) +ComputeStyle(property/atom,ComputePropertyAtom); // clang-format on #else diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h index b441c998a6..eef78e1e77 100644 --- a/src/compute_property_chunk.h +++ b/src/compute_property_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(property/chunk,ComputePropertyChunk) +ComputeStyle(property/chunk,ComputePropertyChunk); // clang-format on #else diff --git a/src/compute_property_local.h b/src/compute_property_local.h index 3dc2ac8366..aeeb4e47af 100644 --- a/src/compute_property_local.h +++ b/src/compute_property_local.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(property/local,ComputePropertyLocal) +ComputeStyle(property/local,ComputePropertyLocal); // clang-format on #else diff --git a/src/compute_rdf.h b/src/compute_rdf.h index 3c39061ca0..59300e501f 100644 --- a/src/compute_rdf.h +++ b/src/compute_rdf.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(rdf,ComputeRDF) +ComputeStyle(rdf,ComputeRDF); // clang-format on #else diff --git a/src/compute_reduce.h b/src/compute_reduce.h index f3f9019b75..b5d8b10126 100644 --- a/src/compute_reduce.h +++ b/src/compute_reduce.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(reduce,ComputeReduce) +ComputeStyle(reduce,ComputeReduce); // clang-format on #else diff --git a/src/compute_reduce_chunk.h b/src/compute_reduce_chunk.h index 0cbf82b960..d070f7063d 100644 --- a/src/compute_reduce_chunk.h +++ b/src/compute_reduce_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(reduce/chunk,ComputeReduceChunk) +ComputeStyle(reduce/chunk,ComputeReduceChunk); // clang-format on #else diff --git a/src/compute_reduce_region.h b/src/compute_reduce_region.h index 823911568e..5475c9a109 100644 --- a/src/compute_reduce_region.h +++ b/src/compute_reduce_region.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(reduce/region,ComputeReduceRegion) +ComputeStyle(reduce/region,ComputeReduceRegion); // clang-format on #else diff --git a/src/compute_slice.h b/src/compute_slice.h index 976f435b03..dc7404dba4 100644 --- a/src/compute_slice.h +++ b/src/compute_slice.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(slice,ComputeSlice) +ComputeStyle(slice,ComputeSlice); // clang-format on #else diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h index f494cbc552..a2d5fc5da9 100644 --- a/src/compute_stress_atom.h +++ b/src/compute_stress_atom.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(stress/atom,ComputeStressAtom) +ComputeStyle(stress/atom,ComputeStressAtom); // clang-format on #else diff --git a/src/compute_temp.h b/src/compute_temp.h index 15c230736b..3facc7fa1e 100644 --- a/src/compute_temp.h +++ b/src/compute_temp.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp,ComputeTemp) +ComputeStyle(temp,ComputeTemp); // clang-format on #else diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h index d2daf43dd8..0ecde0394e 100644 --- a/src/compute_temp_chunk.h +++ b/src/compute_temp_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/chunk,ComputeTempChunk) +ComputeStyle(temp/chunk,ComputeTempChunk); // clang-format on #else diff --git a/src/compute_temp_com.h b/src/compute_temp_com.h index f3d696cc61..7b12666a2b 100644 --- a/src/compute_temp_com.h +++ b/src/compute_temp_com.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/com,ComputeTempCOM) +ComputeStyle(temp/com,ComputeTempCOM); // clang-format on #else diff --git a/src/compute_temp_deform.h b/src/compute_temp_deform.h index fcef9c4c21..8faaad250e 100644 --- a/src/compute_temp_deform.h +++ b/src/compute_temp_deform.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/deform,ComputeTempDeform) +ComputeStyle(temp/deform,ComputeTempDeform); // clang-format on #else diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h index 294befaa62..db5b6d33d8 100644 --- a/src/compute_temp_partial.h +++ b/src/compute_temp_partial.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/partial,ComputeTempPartial) +ComputeStyle(temp/partial,ComputeTempPartial); // clang-format on #else diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h index 2450408544..4e4b818da2 100644 --- a/src/compute_temp_profile.h +++ b/src/compute_temp_profile.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/profile,ComputeTempProfile) +ComputeStyle(temp/profile,ComputeTempProfile); // clang-format on #else diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h index 33ca192d81..bcef4473c1 100644 --- a/src/compute_temp_ramp.h +++ b/src/compute_temp_ramp.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/ramp,ComputeTempRamp) +ComputeStyle(temp/ramp,ComputeTempRamp); // clang-format on #else diff --git a/src/compute_temp_region.h b/src/compute_temp_region.h index ec5966f9bc..fcff629715 100644 --- a/src/compute_temp_region.h +++ b/src/compute_temp_region.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/region,ComputeTempRegion) +ComputeStyle(temp/region,ComputeTempRegion); // clang-format on #else diff --git a/src/compute_temp_sphere.h b/src/compute_temp_sphere.h index a9a24d49c6..5aaf551c81 100644 --- a/src/compute_temp_sphere.h +++ b/src/compute_temp_sphere.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(temp/sphere,ComputeTempSphere) +ComputeStyle(temp/sphere,ComputeTempSphere); // clang-format on #else diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h index a90288f9be..39d85cc8c0 100644 --- a/src/compute_torque_chunk.h +++ b/src/compute_torque_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(torque/chunk,ComputeTorqueChunk) +ComputeStyle(torque/chunk,ComputeTorqueChunk); // clang-format on #else diff --git a/src/compute_vacf.h b/src/compute_vacf.h index aed70fc4fb..c79d508ee6 100644 --- a/src/compute_vacf.h +++ b/src/compute_vacf.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(vacf,ComputeVACF) +ComputeStyle(vacf,ComputeVACF); // clang-format on #else diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h index 973e696b18..7acb1d3dd1 100644 --- a/src/compute_vcm_chunk.h +++ b/src/compute_vcm_chunk.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS // clang-format off -ComputeStyle(vcm/chunk,ComputeVCMChunk) +ComputeStyle(vcm/chunk,ComputeVCMChunk); // clang-format on #else diff --git a/src/create_atoms.h b/src/create_atoms.h index 238a7ea352..a5de8d29fa 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(create_atoms,CreateAtoms) +CommandStyle(create_atoms,CreateAtoms); // clang-format on #else diff --git a/src/create_bonds.h b/src/create_bonds.h index 05a45dc6eb..9b4bee920a 100644 --- a/src/create_bonds.h +++ b/src/create_bonds.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(create_bonds,CreateBonds) +CommandStyle(create_bonds,CreateBonds); // clang-format on #else diff --git a/src/create_box.h b/src/create_box.h index d57f256772..524922b90a 100644 --- a/src/create_box.h +++ b/src/create_box.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(create_box,CreateBox) +CommandStyle(create_box,CreateBox); // clang-format on #else diff --git a/src/delete_atoms.h b/src/delete_atoms.h index c0b8f5afa5..b3e6e8be52 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(delete_atoms,DeleteAtoms) +CommandStyle(delete_atoms,DeleteAtoms); // clang-format on #else diff --git a/src/delete_bonds.h b/src/delete_bonds.h index d33321ffd1..06453fa0ec 100644 --- a/src/delete_bonds.h +++ b/src/delete_bonds.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(delete_bonds,DeleteBonds) +CommandStyle(delete_bonds,DeleteBonds); // clang-format on #else diff --git a/src/deprecated.h b/src/deprecated.h index 966dd1c5d0..f03f5630c4 100644 --- a/src/deprecated.h +++ b/src/deprecated.h @@ -13,13 +13,13 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(DEPRECATED,Deprecated) -CommandStyle(reset_ids,Deprecated) -CommandStyle(kim_init,Deprecated) -CommandStyle(kim_interactions,Deprecated) -CommandStyle(kim_param,Deprecated) -CommandStyle(kim_property,Deprecated) -CommandStyle(kim_query,Deprecated) +CommandStyle(DEPRECATED,Deprecated); +CommandStyle(reset_ids,Deprecated); +CommandStyle(kim_init,Deprecated); +CommandStyle(kim_interactions,Deprecated); +CommandStyle(kim_param,Deprecated); +CommandStyle(kim_property,Deprecated); +CommandStyle(kim_query,Deprecated); // clang-format on #else diff --git a/src/dihedral_deprecated.h b/src/dihedral_deprecated.h index 3ba410ba78..574541bc7c 100644 --- a/src/dihedral_deprecated.h +++ b/src/dihedral_deprecated.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(DEPRECATED,DihedralDeprecated) +DihedralStyle(DEPRECATED,DihedralDeprecated); // clang-format on #else diff --git a/src/dihedral_hybrid.h b/src/dihedral_hybrid.h index b2856ea3cc..7fb31e52e3 100644 --- a/src/dihedral_hybrid.h +++ b/src/dihedral_hybrid.h @@ -13,7 +13,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(hybrid,DihedralHybrid) +DihedralStyle(hybrid,DihedralHybrid); // clang-format on #else diff --git a/src/dihedral_zero.h b/src/dihedral_zero.h index bba109c9d3..cc896167ae 100644 --- a/src/dihedral_zero.h +++ b/src/dihedral_zero.h @@ -17,7 +17,7 @@ #ifdef DIHEDRAL_CLASS // clang-format off -DihedralStyle(zero,DihedralZero) +DihedralStyle(zero,DihedralZero); // clang-format on #else diff --git a/src/displace_atoms.h b/src/displace_atoms.h index 4654ab34a7..8e42ecaecb 100644 --- a/src/displace_atoms.h +++ b/src/displace_atoms.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(displace_atoms,DisplaceAtoms) +CommandStyle(displace_atoms,DisplaceAtoms); // clang-format on #else diff --git a/src/dump_atom.h b/src/dump_atom.h index d5b7bf2144..734349f9d2 100644 --- a/src/dump_atom.h +++ b/src/dump_atom.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(atom,DumpAtom) +DumpStyle(atom,DumpAtom); // clang-format on #else diff --git a/src/dump_cfg.h b/src/dump_cfg.h index b1dd7aa3d4..9ae2d9f03b 100644 --- a/src/dump_cfg.h +++ b/src/dump_cfg.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(cfg,DumpCFG) +DumpStyle(cfg,DumpCFG); // clang-format on #else diff --git a/src/dump_custom.h b/src/dump_custom.h index b40d85dcdb..496887a312 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(custom,DumpCustom) +DumpStyle(custom,DumpCustom); // clang-format on #else diff --git a/src/dump_dcd.h b/src/dump_dcd.h index 8ccac8e0f6..3d602f2d9d 100644 --- a/src/dump_dcd.h +++ b/src/dump_dcd.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(dcd,DumpDCD) +DumpStyle(dcd,DumpDCD); // clang-format on #else diff --git a/src/dump_deprecated.h b/src/dump_deprecated.h index 7fef34c7ac..b03f7d9f2b 100644 --- a/src/dump_deprecated.h +++ b/src/dump_deprecated.h @@ -15,7 +15,7 @@ // list all deprecated and removed dump styles here // clang-format off -DumpStyle(DEPRECATED,DumpDeprecated) +DumpStyle(DEPRECATED,DumpDeprecated); // clang-format on #else diff --git a/src/dump_image.h b/src/dump_image.h index 2fdd1163ed..f4e6f51b5f 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(image,DumpImage) +DumpStyle(image,DumpImage); // clang-format on #else diff --git a/src/dump_local.h b/src/dump_local.h index 76f00273f5..8b413b765a 100644 --- a/src/dump_local.h +++ b/src/dump_local.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(local,DumpLocal) +DumpStyle(local,DumpLocal); // clang-format on #else diff --git a/src/dump_movie.h b/src/dump_movie.h index 526489d6f0..152c100fbe 100644 --- a/src/dump_movie.h +++ b/src/dump_movie.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(movie,DumpMovie) +DumpStyle(movie,DumpMovie); // clang-format on #else diff --git a/src/dump_xyz.h b/src/dump_xyz.h index f8ade9fcf2..e4a7bd2f55 100644 --- a/src/dump_xyz.h +++ b/src/dump_xyz.h @@ -13,7 +13,7 @@ #ifdef DUMP_CLASS // clang-format off -DumpStyle(xyz,DumpXYZ) +DumpStyle(xyz,DumpXYZ); // clang-format on #else diff --git a/src/fix_adapt.h b/src/fix_adapt.h index 2bae4c7b9f..080f8ee700 100644 --- a/src/fix_adapt.h +++ b/src/fix_adapt.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(adapt,FixAdapt) +FixStyle(adapt,FixAdapt); // clang-format on #else diff --git a/src/fix_addforce.h b/src/fix_addforce.h index 8787115ff1..8c82bdc826 100644 --- a/src/fix_addforce.h +++ b/src/fix_addforce.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(addforce,FixAddForce) +FixStyle(addforce,FixAddForce); // clang-format on #else diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h index 71b65aec3b..2cdf66274f 100644 --- a/src/fix_ave_atom.h +++ b/src/fix_ave_atom.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ave/atom,FixAveAtom) +FixStyle(ave/atom,FixAveAtom); // clang-format on #else diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h index 6b9f9d2d3d..07ff553a92 100644 --- a/src/fix_ave_chunk.h +++ b/src/fix_ave_chunk.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ave/chunk,FixAveChunk) +FixStyle(ave/chunk,FixAveChunk); // clang-format on #else diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 6035f684a2..9b6c185ab7 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ave/correlate,FixAveCorrelate) +FixStyle(ave/correlate,FixAveCorrelate); // clang-format on #else diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index b944841a2e..647bbaff14 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ave/histo,FixAveHisto) +FixStyle(ave/histo,FixAveHisto); // clang-format on #else diff --git a/src/fix_ave_histo_weight.h b/src/fix_ave_histo_weight.h index 24099d6552..fb4557fd14 100644 --- a/src/fix_ave_histo_weight.h +++ b/src/fix_ave_histo_weight.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ave/histo/weight,FixAveHistoWeight) +FixStyle(ave/histo/weight,FixAveHistoWeight); // clang-format on #else diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index 45d8a26cc9..c84d8ed5bd 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(ave/time,FixAveTime) +FixStyle(ave/time,FixAveTime); // clang-format on #else diff --git a/src/fix_aveforce.h b/src/fix_aveforce.h index 7ae80e5447..35f75dcb97 100644 --- a/src/fix_aveforce.h +++ b/src/fix_aveforce.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(aveforce,FixAveForce) +FixStyle(aveforce,FixAveForce); // clang-format on #else diff --git a/src/fix_balance.h b/src/fix_balance.h index 4fc346a4aa..26b91980c9 100644 --- a/src/fix_balance.h +++ b/src/fix_balance.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(balance,FixBalance) +FixStyle(balance,FixBalance); // clang-format on #else diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h index 7bade22511..c11b0e95bf 100644 --- a/src/fix_box_relax.h +++ b/src/fix_box_relax.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(box/relax,FixBoxRelax) +FixStyle(box/relax,FixBoxRelax); // clang-format on #else diff --git a/src/fix_controller.h b/src/fix_controller.h index 3d9b84fb8b..f97088e18b 100644 --- a/src/fix_controller.h +++ b/src/fix_controller.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(controller,FixController) +FixStyle(controller,FixController); // clang-format on #else diff --git a/src/fix_deform.h b/src/fix_deform.h index 5490d8dc40..7e3c90dd09 100644 --- a/src/fix_deform.h +++ b/src/fix_deform.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(deform,FixDeform) +FixStyle(deform,FixDeform); // clang-format on #else diff --git a/src/fix_deprecated.h b/src/fix_deprecated.h index a445126b8f..a887db6abf 100644 --- a/src/fix_deprecated.h +++ b/src/fix_deprecated.h @@ -15,9 +15,9 @@ // list all deprecated and removed fix styles here // clang-format off -FixStyle(DEPRECATED,FixDeprecated) -FixStyle(ave/spatial,FixDeprecated) -FixStyle(ave/spatial/sphere,FixDeprecated) +FixStyle(DEPRECATED,FixDeprecated); +FixStyle(ave/spatial,FixDeprecated); +FixStyle(ave/spatial/sphere,FixDeprecated); // clang-format on #else diff --git a/src/fix_drag.h b/src/fix_drag.h index 0d640a0ebd..48cdcd66de 100644 --- a/src/fix_drag.h +++ b/src/fix_drag.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(drag,FixDrag) +FixStyle(drag,FixDrag); // clang-format on #else diff --git a/src/fix_dt_reset.h b/src/fix_dt_reset.h index 1d5fa43731..5dafd21515 100644 --- a/src/fix_dt_reset.h +++ b/src/fix_dt_reset.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(dt/reset,FixDtReset) +FixStyle(dt/reset,FixDtReset); // clang-format on #else diff --git a/src/fix_dummy.h b/src/fix_dummy.h index edc6aa410d..66a38b60ce 100644 --- a/src/fix_dummy.h +++ b/src/fix_dummy.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(DUMMY,FixDummy) +FixStyle(DUMMY,FixDummy); // clang-format on #else diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h index d56a08b889..be2a1540e2 100644 --- a/src/fix_enforce2d.h +++ b/src/fix_enforce2d.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(enforce2d,FixEnforce2D) +FixStyle(enforce2d,FixEnforce2D); // clang-format on #else diff --git a/src/fix_external.h b/src/fix_external.h index b86535928b..59fb2c975d 100644 --- a/src/fix_external.h +++ b/src/fix_external.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(external,FixExternal) +FixStyle(external,FixExternal); // clang-format on #else diff --git a/src/fix_gravity.h b/src/fix_gravity.h index b3bfa6ef36..75b5cfaa07 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(gravity,FixGravity) +FixStyle(gravity,FixGravity); // clang-format on #else diff --git a/src/fix_group.h b/src/fix_group.h index 091832d2b0..a1f200934f 100644 --- a/src/fix_group.h +++ b/src/fix_group.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(GROUP,FixGroup) +FixStyle(GROUP,FixGroup); // clang-format on #else diff --git a/src/fix_halt.h b/src/fix_halt.h index 5769dbfd2b..6973339844 100644 --- a/src/fix_halt.h +++ b/src/fix_halt.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(halt,FixHalt) +FixStyle(halt,FixHalt); // clang-format on #else diff --git a/src/fix_heat.h b/src/fix_heat.h index 726720f714..5a80a69523 100644 --- a/src/fix_heat.h +++ b/src/fix_heat.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(heat,FixHeat) +FixStyle(heat,FixHeat); // clang-format on #else diff --git a/src/fix_indent.h b/src/fix_indent.h index 3adfad53a8..1b4b0426d4 100644 --- a/src/fix_indent.h +++ b/src/fix_indent.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(indent,FixIndent) +FixStyle(indent,FixIndent); // clang-format on #else diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 4d63d3727b..a1bd7aca18 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(langevin,FixLangevin) +FixStyle(langevin,FixLangevin); // clang-format on #else diff --git a/src/fix_lineforce.h b/src/fix_lineforce.h index d1fbecdc49..4cfcc94e53 100644 --- a/src/fix_lineforce.h +++ b/src/fix_lineforce.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(lineforce,FixLineForce) +FixStyle(lineforce,FixLineForce); // clang-format on #else diff --git a/src/fix_minimize.h b/src/fix_minimize.h index 706b2817be..c71b871d19 100644 --- a/src/fix_minimize.h +++ b/src/fix_minimize.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(MINIMIZE,FixMinimize) +FixStyle(MINIMIZE,FixMinimize); // clang-format on #else diff --git a/src/fix_momentum.h b/src/fix_momentum.h index 9a7bcaa5c3..24330366c3 100644 --- a/src/fix_momentum.h +++ b/src/fix_momentum.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(momentum,FixMomentum) +FixStyle(momentum,FixMomentum); // clang-format on #else diff --git a/src/fix_move.h b/src/fix_move.h index 0cbf16ffda..32dc4d1168 100644 --- a/src/fix_move.h +++ b/src/fix_move.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(move,FixMove) +FixStyle(move,FixMove); // clang-format on #else diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h index eae7a7bd84..5fe714bb49 100644 --- a/src/fix_neigh_history.h +++ b/src/fix_neigh_history.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(NEIGH_HISTORY,FixNeighHistory) +FixStyle(NEIGH_HISTORY,FixNeighHistory); // clang-format on #else diff --git a/src/fix_nph.h b/src/fix_nph.h index f1d24eda92..a5affbf850 100644 --- a/src/fix_nph.h +++ b/src/fix_nph.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nph,FixNPH) +FixStyle(nph,FixNPH); // clang-format on #else diff --git a/src/fix_nph_sphere.h b/src/fix_nph_sphere.h index 245712bfdd..333efb5f70 100644 --- a/src/fix_nph_sphere.h +++ b/src/fix_nph_sphere.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nph/sphere,FixNPHSphere) +FixStyle(nph/sphere,FixNPHSphere); // clang-format on #else diff --git a/src/fix_npt.h b/src/fix_npt.h index dc70f95294..0c656c3c2b 100644 --- a/src/fix_npt.h +++ b/src/fix_npt.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt,FixNPT) +FixStyle(npt,FixNPT); // clang-format on #else diff --git a/src/fix_npt_sphere.h b/src/fix_npt_sphere.h index 9c81b7dab5..73ce35a7c1 100644 --- a/src/fix_npt_sphere.h +++ b/src/fix_npt_sphere.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(npt/sphere,FixNPTSphere) +FixStyle(npt/sphere,FixNPTSphere); // clang-format on #else diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index 2dbd1e4798..9641ce4946 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(numdiff,FixNumDiff) +FixStyle(numdiff,FixNumDiff); // clang-format on #else diff --git a/src/fix_nve.h b/src/fix_nve.h index 0c4ac1c05b..21ff64410f 100644 --- a/src/fix_nve.h +++ b/src/fix_nve.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve,FixNVE) +FixStyle(nve,FixNVE); // clang-format on #else diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index 253d7ebe14..a31ff496e3 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/limit,FixNVELimit) +FixStyle(nve/limit,FixNVELimit); // clang-format on #else diff --git a/src/fix_nve_noforce.h b/src/fix_nve_noforce.h index 8408b091d3..b3ee02a489 100644 --- a/src/fix_nve_noforce.h +++ b/src/fix_nve_noforce.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/noforce,FixNVENoforce) +FixStyle(nve/noforce,FixNVENoforce); // clang-format on #else diff --git a/src/fix_nve_sphere.h b/src/fix_nve_sphere.h index b1f34c9e7d..98d5514cd0 100644 --- a/src/fix_nve_sphere.h +++ b/src/fix_nve_sphere.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nve/sphere,FixNVESphere) +FixStyle(nve/sphere,FixNVESphere); // clang-format on #else diff --git a/src/fix_nvt.h b/src/fix_nvt.h index d3fc4d2f51..f0e1f1ca86 100644 --- a/src/fix_nvt.h +++ b/src/fix_nvt.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt,FixNVT) +FixStyle(nvt,FixNVT); // clang-format on #else diff --git a/src/fix_nvt_sllod.h b/src/fix_nvt_sllod.h index 5c1bf9638f..0a6e2dfabb 100644 --- a/src/fix_nvt_sllod.h +++ b/src/fix_nvt_sllod.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/sllod,FixNVTSllod) +FixStyle(nvt/sllod,FixNVTSllod); // clang-format on #else diff --git a/src/fix_nvt_sphere.h b/src/fix_nvt_sphere.h index a2a76f9c3c..443df59a6d 100644 --- a/src/fix_nvt_sphere.h +++ b/src/fix_nvt_sphere.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(nvt/sphere,FixNVTSphere) +FixStyle(nvt/sphere,FixNVTSphere); // clang-format on #else diff --git a/src/fix_planeforce.h b/src/fix_planeforce.h index 7e7366848f..e27dbf1324 100644 --- a/src/fix_planeforce.h +++ b/src/fix_planeforce.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(planeforce,FixPlaneForce) +FixStyle(planeforce,FixPlaneForce); // clang-format on #else diff --git a/src/fix_press_berendsen.h b/src/fix_press_berendsen.h index f7a8cf2d98..9e3ea82e73 100644 --- a/src/fix_press_berendsen.h +++ b/src/fix_press_berendsen.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(press/berendsen,FixPressBerendsen) +FixStyle(press/berendsen,FixPressBerendsen); // clang-format on #else diff --git a/src/fix_print.h b/src/fix_print.h index 0c2b9b53c1..dc83d3de11 100644 --- a/src/fix_print.h +++ b/src/fix_print.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(print,FixPrint) +FixStyle(print,FixPrint); // clang-format on #else diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index be4191db9c..15f96c1407 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(property/atom,FixPropertyAtom) +FixStyle(property/atom,FixPropertyAtom); // clang-format on #else diff --git a/src/fix_read_restart.h b/src/fix_read_restart.h index 9d56107fff..acafd88800 100644 --- a/src/fix_read_restart.h +++ b/src/fix_read_restart.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(READ_RESTART,FixReadRestart) +FixStyle(READ_RESTART,FixReadRestart); // clang-format on #else diff --git a/src/fix_recenter.h b/src/fix_recenter.h index d4857eb500..4bac4b7757 100644 --- a/src/fix_recenter.h +++ b/src/fix_recenter.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(recenter,FixRecenter) +FixStyle(recenter,FixRecenter); // clang-format on #else diff --git a/src/fix_respa.h b/src/fix_respa.h index cc2a8ef1ff..fb7514c2b7 100644 --- a/src/fix_respa.h +++ b/src/fix_respa.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(RESPA,FixRespa) +FixStyle(RESPA,FixRespa); // clang-format on #else diff --git a/src/fix_restrain.h b/src/fix_restrain.h index a515847cb7..a6d2cf7627 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(restrain,FixRestrain) +FixStyle(restrain,FixRestrain); // clang-format on #else diff --git a/src/fix_setforce.h b/src/fix_setforce.h index 863dfa7bf4..ecbd130595 100644 --- a/src/fix_setforce.h +++ b/src/fix_setforce.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(setforce,FixSetForce) +FixStyle(setforce,FixSetForce); // clang-format on #else diff --git a/src/fix_spring.h b/src/fix_spring.h index 37a9e91434..bb546ef9bd 100644 --- a/src/fix_spring.h +++ b/src/fix_spring.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(spring,FixSpring) +FixStyle(spring,FixSpring); // clang-format on #else diff --git a/src/fix_spring_chunk.h b/src/fix_spring_chunk.h index 19d9c3c2fa..554c9c59e4 100644 --- a/src/fix_spring_chunk.h +++ b/src/fix_spring_chunk.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(spring/chunk,FixSpringChunk) +FixStyle(spring/chunk,FixSpringChunk); // clang-format on #else diff --git a/src/fix_spring_rg.h b/src/fix_spring_rg.h index 1f0f18719b..6e6d72cac7 100644 --- a/src/fix_spring_rg.h +++ b/src/fix_spring_rg.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(spring/rg,FixSpringRG) +FixStyle(spring/rg,FixSpringRG); // clang-format on #else diff --git a/src/fix_spring_self.h b/src/fix_spring_self.h index df98b3fa1b..2201679491 100644 --- a/src/fix_spring_self.h +++ b/src/fix_spring_self.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(spring/self,FixSpringSelf) +FixStyle(spring/self,FixSpringSelf); // clang-format on #else diff --git a/src/fix_store.h b/src/fix_store.h index e7274dcba3..0a80548c2c 100644 --- a/src/fix_store.h +++ b/src/fix_store.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(STORE,FixStore) +FixStyle(STORE,FixStore); // clang-format on #else diff --git a/src/fix_store_force.h b/src/fix_store_force.h index d1e2360b54..88a7a2666f 100644 --- a/src/fix_store_force.h +++ b/src/fix_store_force.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(store/force,FixStoreForce) +FixStyle(store/force,FixStoreForce); // clang-format on #else diff --git a/src/fix_store_state.h b/src/fix_store_state.h index 5e22f09ae6..19298cb4aa 100644 --- a/src/fix_store_state.h +++ b/src/fix_store_state.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(store/state,FixStoreState) +FixStyle(store/state,FixStoreState); // clang-format on #else diff --git a/src/fix_temp_berendsen.h b/src/fix_temp_berendsen.h index 9b77848350..43b733314e 100644 --- a/src/fix_temp_berendsen.h +++ b/src/fix_temp_berendsen.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(temp/berendsen,FixTempBerendsen) +FixStyle(temp/berendsen,FixTempBerendsen); // clang-format on #else diff --git a/src/fix_temp_csld.h b/src/fix_temp_csld.h index e9b6c16ac4..396e11a277 100644 --- a/src/fix_temp_csld.h +++ b/src/fix_temp_csld.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(temp/csld,FixTempCSLD) +FixStyle(temp/csld,FixTempCSLD); // clang-format on #else diff --git a/src/fix_temp_csvr.h b/src/fix_temp_csvr.h index 3402521b00..2528d4a84f 100644 --- a/src/fix_temp_csvr.h +++ b/src/fix_temp_csvr.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(temp/csvr,FixTempCSVR) +FixStyle(temp/csvr,FixTempCSVR); // clang-format on #else diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h index 6687760708..12fb6448fe 100644 --- a/src/fix_temp_rescale.h +++ b/src/fix_temp_rescale.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(temp/rescale,FixTempRescale) +FixStyle(temp/rescale,FixTempRescale); // clang-format on #else diff --git a/src/fix_tmd.h b/src/fix_tmd.h index b43ea60d90..e7977b281b 100644 --- a/src/fix_tmd.h +++ b/src/fix_tmd.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(tmd,FixTMD) +FixStyle(tmd,FixTMD); // clang-format on #else diff --git a/src/fix_vector.h b/src/fix_vector.h index 1793fb3769..ae1f4696d5 100644 --- a/src/fix_vector.h +++ b/src/fix_vector.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(vector,FixVector) +FixStyle(vector,FixVector); // clang-format on #else diff --git a/src/fix_viscous.h b/src/fix_viscous.h index 5a8ff1a6ff..2bf9242d98 100644 --- a/src/fix_viscous.h +++ b/src/fix_viscous.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(viscous,FixViscous) +FixStyle(viscous,FixViscous); // clang-format on #else diff --git a/src/fix_wall_harmonic.h b/src/fix_wall_harmonic.h index a6359486e1..173bf57a6a 100644 --- a/src/fix_wall_harmonic.h +++ b/src/fix_wall_harmonic.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/harmonic,FixWallHarmonic) +FixStyle(wall/harmonic,FixWallHarmonic); // clang-format on #else diff --git a/src/fix_wall_lj1043.h b/src/fix_wall_lj1043.h index b93a985e7c..d3d060d5de 100644 --- a/src/fix_wall_lj1043.h +++ b/src/fix_wall_lj1043.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/lj1043,FixWallLJ1043) +FixStyle(wall/lj1043,FixWallLJ1043); // clang-format on #else diff --git a/src/fix_wall_lj126.h b/src/fix_wall_lj126.h index 5a4aa7957b..19ce87f028 100644 --- a/src/fix_wall_lj126.h +++ b/src/fix_wall_lj126.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/lj126,FixWallLJ126) +FixStyle(wall/lj126,FixWallLJ126); // clang-format on #else diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h index 6854ab063c..cba696464d 100644 --- a/src/fix_wall_lj93.h +++ b/src/fix_wall_lj93.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/lj93,FixWallLJ93) +FixStyle(wall/lj93,FixWallLJ93); // clang-format on #else diff --git a/src/fix_wall_morse.h b/src/fix_wall_morse.h index 4d92a3714d..fab19848c5 100644 --- a/src/fix_wall_morse.h +++ b/src/fix_wall_morse.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/morse,FixWallMorse) +FixStyle(wall/morse,FixWallMorse); // clang-format on #else diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h index 68ceb86a41..82ca69d2c6 100644 --- a/src/fix_wall_reflect.h +++ b/src/fix_wall_reflect.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/reflect,FixWallReflect) +FixStyle(wall/reflect,FixWallReflect); // clang-format on #else diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index 2b8f2afc90..45a8e2d401 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS // clang-format off -FixStyle(wall/region,FixWallRegion) +FixStyle(wall/region,FixWallRegion); // clang-format on #else diff --git a/src/improper_deprecated.h b/src/improper_deprecated.h index fee2f3b901..23b2f1b929 100644 --- a/src/improper_deprecated.h +++ b/src/improper_deprecated.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(DEPRECATED,ImproperDeprecated) +ImproperStyle(DEPRECATED,ImproperDeprecated); // clang-format on #else diff --git a/src/improper_hybrid.h b/src/improper_hybrid.h index c8b8cab29d..ce33d1e0fa 100644 --- a/src/improper_hybrid.h +++ b/src/improper_hybrid.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(hybrid,ImproperHybrid) +ImproperStyle(hybrid,ImproperHybrid); // clang-format on #else diff --git a/src/improper_zero.h b/src/improper_zero.h index ce3d5586de..9ee74a67a3 100644 --- a/src/improper_zero.h +++ b/src/improper_zero.h @@ -13,7 +13,7 @@ #ifdef IMPROPER_CLASS // clang-format off -ImproperStyle(zero,ImproperZero) +ImproperStyle(zero,ImproperZero); // clang-format on #else diff --git a/src/info.h b/src/info.h index a9612550c2..3ea8dddc59 100644 --- a/src/info.h +++ b/src/info.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(info,Info) +CommandStyle(info,Info); // clang-format on #else diff --git a/src/kspace_deprecated.h b/src/kspace_deprecated.h index 3bdd3e77ab..245d4e9d7c 100644 --- a/src/kspace_deprecated.h +++ b/src/kspace_deprecated.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS // clang-format off -KSpaceStyle(DEPRECATED,KSpaceDeprecated) +KSpaceStyle(DEPRECATED,KSpaceDeprecated); // clang-format on #else diff --git a/src/min_cg.h b/src/min_cg.h index 3b5f323b1d..cc00047911 100644 --- a/src/min_cg.h +++ b/src/min_cg.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS // clang-format off -MinimizeStyle(cg,MinCG) +MinimizeStyle(cg,MinCG); // clang-format on #else diff --git a/src/min_fire.h b/src/min_fire.h index 8f58eb662e..f5061a1b13 100644 --- a/src/min_fire.h +++ b/src/min_fire.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS // clang-format off -MinimizeStyle(fire,MinFire) +MinimizeStyle(fire,MinFire); // clang-format on #else diff --git a/src/min_fire_old.h b/src/min_fire_old.h index f9b966892d..55246bba7a 100644 --- a/src/min_fire_old.h +++ b/src/min_fire_old.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS // clang-format off -MinimizeStyle(fire/old,MinFireOld) +MinimizeStyle(fire/old,MinFireOld); // clang-format on #else diff --git a/src/min_hftn.h b/src/min_hftn.h index 9db2a6a605..83c43e395f 100644 --- a/src/min_hftn.h +++ b/src/min_hftn.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS // clang-format off -MinimizeStyle(hftn,MinHFTN) +MinimizeStyle(hftn,MinHFTN); // clang-format on #else diff --git a/src/min_quickmin.h b/src/min_quickmin.h index 41389843ce..bc64315fb7 100644 --- a/src/min_quickmin.h +++ b/src/min_quickmin.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS // clang-format off -MinimizeStyle(quickmin,MinQuickMin) +MinimizeStyle(quickmin,MinQuickMin); // clang-format on #else diff --git a/src/min_sd.h b/src/min_sd.h index 71e13b02e5..936f5e6cd9 100644 --- a/src/min_sd.h +++ b/src/min_sd.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS // clang-format off -MinimizeStyle(sd,MinSD) +MinimizeStyle(sd,MinSD); // clang-format on #else diff --git a/src/minimize.h b/src/minimize.h index bf93f3998d..547872ff70 100644 --- a/src/minimize.h +++ b/src/minimize.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(minimize,Minimize) +CommandStyle(minimize,Minimize); // clang-format on #else diff --git a/src/ntopo_angle_all.h b/src/ntopo_angle_all.h index 8e383f9ddf..b7aa87ae1a 100644 --- a/src/ntopo_angle_all.h +++ b/src/ntopo_angle_all.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_ANGLE_ALL,NTopoAngleAll) +NTopoStyle(NTOPO_ANGLE_ALL,NTopoAngleAll); // clang-format on #else diff --git a/src/ntopo_angle_partial.h b/src/ntopo_angle_partial.h index a391a9a913..bbd9adfd30 100644 --- a/src/ntopo_angle_partial.h +++ b/src/ntopo_angle_partial.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_ANGLE_PARTIAL,NTopoAnglePartial) +NTopoStyle(NTOPO_ANGLE_PARTIAL,NTopoAnglePartial); // clang-format on #else diff --git a/src/ntopo_angle_template.h b/src/ntopo_angle_template.h index f7dc835181..951a28546f 100644 --- a/src/ntopo_angle_template.h +++ b/src/ntopo_angle_template.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_ANGLE_TEMPLATE,NTopoAngleTemplate) +NTopoStyle(NTOPO_ANGLE_TEMPLATE,NTopoAngleTemplate); // clang-format on #else diff --git a/src/ntopo_bond_all.h b/src/ntopo_bond_all.h index 17c31322ff..ffe48f6c5b 100644 --- a/src/ntopo_bond_all.h +++ b/src/ntopo_bond_all.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_BOND_ALL,NTopoBondAll) +NTopoStyle(NTOPO_BOND_ALL,NTopoBondAll); // clang-format on #else diff --git a/src/ntopo_bond_partial.h b/src/ntopo_bond_partial.h index 5bd69e005d..924d6c05a3 100644 --- a/src/ntopo_bond_partial.h +++ b/src/ntopo_bond_partial.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_BOND_PARTIAL,NTopoBondPartial) +NTopoStyle(NTOPO_BOND_PARTIAL,NTopoBondPartial); // clang-format on #else diff --git a/src/ntopo_bond_template.h b/src/ntopo_bond_template.h index b6a47659b6..f04bda7d88 100644 --- a/src/ntopo_bond_template.h +++ b/src/ntopo_bond_template.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_BOND_TEMPLATE,NTopoBondTemplate) +NTopoStyle(NTOPO_BOND_TEMPLATE,NTopoBondTemplate); // clang-format on #else diff --git a/src/ntopo_dihedral_all.h b/src/ntopo_dihedral_all.h index 01b71f4315..d152e46937 100644 --- a/src/ntopo_dihedral_all.h +++ b/src/ntopo_dihedral_all.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_DIHEDRAL_ALL,NTopoDihedralAll) +NTopoStyle(NTOPO_DIHEDRAL_ALL,NTopoDihedralAll); // clang-format on #else diff --git a/src/ntopo_dihedral_partial.h b/src/ntopo_dihedral_partial.h index 6dfb09fc0b..2cebe7c93f 100644 --- a/src/ntopo_dihedral_partial.h +++ b/src/ntopo_dihedral_partial.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_DIHEDRAL_PARTIAL,NTopoDihedralPartial) +NTopoStyle(NTOPO_DIHEDRAL_PARTIAL,NTopoDihedralPartial); // clang-format on #else diff --git a/src/ntopo_dihedral_template.h b/src/ntopo_dihedral_template.h index 66a169f1fb..e671005f8b 100644 --- a/src/ntopo_dihedral_template.h +++ b/src/ntopo_dihedral_template.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_DIHEDRAL_TEMPLATE,NTopoDihedralTemplate) +NTopoStyle(NTOPO_DIHEDRAL_TEMPLATE,NTopoDihedralTemplate); // clang-format on #else diff --git a/src/ntopo_improper_all.h b/src/ntopo_improper_all.h index c9b5d0a200..46a91ac73f 100644 --- a/src/ntopo_improper_all.h +++ b/src/ntopo_improper_all.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_IMPROPER_ALL,NTopoImproperAll) +NTopoStyle(NTOPO_IMPROPER_ALL,NTopoImproperAll); // clang-format on #else diff --git a/src/ntopo_improper_partial.h b/src/ntopo_improper_partial.h index 619f8caf8d..fc59a573b0 100644 --- a/src/ntopo_improper_partial.h +++ b/src/ntopo_improper_partial.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_IMPROPER_PARTIAL,NTopoImproperPartial) +NTopoStyle(NTOPO_IMPROPER_PARTIAL,NTopoImproperPartial); // clang-format on #else diff --git a/src/ntopo_improper_template.h b/src/ntopo_improper_template.h index 0e1eb3c996..5e7c7b0d37 100644 --- a/src/ntopo_improper_template.h +++ b/src/ntopo_improper_template.h @@ -13,7 +13,7 @@ #ifdef NTOPO_CLASS // clang-format off -NTopoStyle(NTOPO_IMPROPER_TEMPLATE,NTopoImproperTemplate) +NTopoStyle(NTOPO_IMPROPER_TEMPLATE,NTopoImproperTemplate); // clang-format on #else diff --git a/src/pair_beck.h b/src/pair_beck.h index a5fef6a9cd..d86d48b7e9 100644 --- a/src/pair_beck.h +++ b/src/pair_beck.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(beck,PairBeck) +PairStyle(beck,PairBeck); // clang-format on #else diff --git a/src/pair_born.h b/src/pair_born.h index 65d8a74e94..074ea0cd1c 100644 --- a/src/pair_born.h +++ b/src/pair_born.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born,PairBorn) +PairStyle(born,PairBorn); // clang-format on #else diff --git a/src/pair_born_coul_dsf.h b/src/pair_born_coul_dsf.h index c4edb32a22..c5d60402f1 100644 --- a/src/pair_born_coul_dsf.h +++ b/src/pair_born_coul_dsf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/dsf,PairBornCoulDSF) +PairStyle(born/coul/dsf,PairBornCoulDSF); // clang-format on #else diff --git a/src/pair_born_coul_wolf.h b/src/pair_born_coul_wolf.h index 37e78a09ff..73bdbbc716 100644 --- a/src/pair_born_coul_wolf.h +++ b/src/pair_born_coul_wolf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(born/coul/wolf,PairBornCoulWolf) +PairStyle(born/coul/wolf,PairBornCoulWolf); // clang-format on #else diff --git a/src/pair_buck.h b/src/pair_buck.h index 7e8b8355a1..d93dc89bda 100644 --- a/src/pair_buck.h +++ b/src/pair_buck.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck,PairBuck) +PairStyle(buck,PairBuck); // clang-format on #else diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h index aadae79bae..3f57de3bcc 100644 --- a/src/pair_buck_coul_cut.h +++ b/src/pair_buck_coul_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(buck/coul/cut,PairBuckCoulCut) +PairStyle(buck/coul/cut,PairBuckCoulCut); // clang-format on #else diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h index 828911c8ab..c91683c12b 100644 --- a/src/pair_coul_cut.h +++ b/src/pair_coul_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/cut,PairCoulCut) +PairStyle(coul/cut,PairCoulCut); // clang-format on #else diff --git a/src/pair_coul_cut_global.h b/src/pair_coul_cut_global.h index c7392fd45d..2dfdcb6868 100644 --- a/src/pair_coul_cut_global.h +++ b/src/pair_coul_cut_global.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/cut/global,PairCoulCutGlobal) +PairStyle(coul/cut/global,PairCoulCutGlobal); // clang-format on #else diff --git a/src/pair_coul_debye.h b/src/pair_coul_debye.h index 9b0f3717f3..cb2758dd99 100644 --- a/src/pair_coul_debye.h +++ b/src/pair_coul_debye.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/debye,PairCoulDebye) +PairStyle(coul/debye,PairCoulDebye); // clang-format on #else diff --git a/src/pair_coul_dsf.h b/src/pair_coul_dsf.h index 0374af9cc0..91937c37ed 100644 --- a/src/pair_coul_dsf.h +++ b/src/pair_coul_dsf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/dsf,PairCoulDSF) +PairStyle(coul/dsf,PairCoulDSF); // clang-format on #else diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h index 319b556887..548e17f37e 100644 --- a/src/pair_coul_streitz.h +++ b/src/pair_coul_streitz.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/streitz,PairCoulStreitz) +PairStyle(coul/streitz,PairCoulStreitz); // clang-format on #else diff --git a/src/pair_coul_wolf.h b/src/pair_coul_wolf.h index a5c7334ea2..584af0cbe3 100644 --- a/src/pair_coul_wolf.h +++ b/src/pair_coul_wolf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(coul/wolf,PairCoulWolf) +PairStyle(coul/wolf,PairCoulWolf); // clang-format on #else diff --git a/src/pair_deprecated.h b/src/pair_deprecated.h index a46455c608..8bb623e895 100644 --- a/src/pair_deprecated.h +++ b/src/pair_deprecated.h @@ -13,8 +13,8 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(DEPRECATED,PairDeprecated) -PairStyle(reax,PairDeprecated) +PairStyle(DEPRECATED,PairDeprecated); +PairStyle(reax,PairDeprecated); // clang-format on #else diff --git a/src/pair_dpd.h b/src/pair_dpd.h index bfdcaa7043..2578ec3d63 100644 --- a/src/pair_dpd.h +++ b/src/pair_dpd.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd,PairDPD) +PairStyle(dpd,PairDPD); // clang-format on #else diff --git a/src/pair_dpd_tstat.h b/src/pair_dpd_tstat.h index acfc05368f..75f05f6128 100644 --- a/src/pair_dpd_tstat.h +++ b/src/pair_dpd_tstat.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/tstat,PairDPDTstat) +PairStyle(dpd/tstat,PairDPDTstat); // clang-format on #else diff --git a/src/pair_gauss.h b/src/pair_gauss.h index b795756bbb..00479b5049 100644 --- a/src/pair_gauss.h +++ b/src/pair_gauss.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(gauss,PairGauss) +PairStyle(gauss,PairGauss); // clang-format on #else diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index a486c0fd2f..f316802179 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(hybrid,PairHybrid) +PairStyle(hybrid,PairHybrid); // clang-format on #else diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index aa025bffa8..2342e9e060 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(hybrid/overlay,PairHybridOverlay) +PairStyle(hybrid/overlay,PairHybridOverlay); // clang-format on #else diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h index bba57ae709..d8d0bdc6d1 100644 --- a/src/pair_hybrid_scaled.h +++ b/src/pair_hybrid_scaled.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(hybrid/scaled,PairHybridScaled) +PairStyle(hybrid/scaled,PairHybridScaled); // clang-format on #else diff --git a/src/pair_lj96_cut.h b/src/pair_lj96_cut.h index b0af81b830..13e23c9679 100644 --- a/src/pair_lj96_cut.h +++ b/src/pair_lj96_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj96/cut,PairLJ96Cut) +PairStyle(lj96/cut,PairLJ96Cut); // clang-format on #else diff --git a/src/pair_lj_cubic.h b/src/pair_lj_cubic.h index 7a75607ca4..0a9875574f 100644 --- a/src/pair_lj_cubic.h +++ b/src/pair_lj_cubic.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cubic,PairLJCubic) +PairStyle(lj/cubic,PairLJCubic); // clang-format on #else diff --git a/src/pair_lj_cut.h b/src/pair_lj_cut.h index a4e4c9f674..422b37e6d4 100644 --- a/src/pair_lj_cut.h +++ b/src/pair_lj_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut,PairLJCut) +PairStyle(lj/cut,PairLJCut); // clang-format on #else diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h index 399fce1cd2..beb09a9495 100644 --- a/src/pair_lj_cut_coul_cut.h +++ b/src/pair_lj_cut_coul_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/cut,PairLJCutCoulCut) +PairStyle(lj/cut/coul/cut,PairLJCutCoulCut); // clang-format on #else diff --git a/src/pair_lj_cut_coul_debye.h b/src/pair_lj_cut_coul_debye.h index ee147d50c2..fe2ccb3146 100644 --- a/src/pair_lj_cut_coul_debye.h +++ b/src/pair_lj_cut_coul_debye.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/debye,PairLJCutCoulDebye) +PairStyle(lj/cut/coul/debye,PairLJCutCoulDebye); // clang-format on #else diff --git a/src/pair_lj_cut_coul_dsf.h b/src/pair_lj_cut_coul_dsf.h index b5e9a8fa25..c23fa31c87 100644 --- a/src/pair_lj_cut_coul_dsf.h +++ b/src/pair_lj_cut_coul_dsf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/dsf,PairLJCutCoulDSF) +PairStyle(lj/cut/coul/dsf,PairLJCutCoulDSF); // clang-format on #else diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h index 0bcab5ac6e..f95ccf50a0 100644 --- a/src/pair_lj_cut_coul_wolf.h +++ b/src/pair_lj_cut_coul_wolf.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/cut/coul/wolf,PairLJCutCoulWolf) +PairStyle(lj/cut/coul/wolf,PairLJCutCoulWolf); // clang-format on #else diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h index 305f221e50..0c8eea35dc 100644 --- a/src/pair_lj_expand.h +++ b/src/pair_lj_expand.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/expand,PairLJExpand) +PairStyle(lj/expand,PairLJExpand); // clang-format on #else diff --git a/src/pair_lj_gromacs.h b/src/pair_lj_gromacs.h index e1684cede2..8f5e4726eb 100644 --- a/src/pair_lj_gromacs.h +++ b/src/pair_lj_gromacs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/gromacs,PairLJGromacs) +PairStyle(lj/gromacs,PairLJGromacs); // clang-format on #else diff --git a/src/pair_lj_gromacs_coul_gromacs.h b/src/pair_lj_gromacs_coul_gromacs.h index d007462e73..f8610123b9 100644 --- a/src/pair_lj_gromacs_coul_gromacs.h +++ b/src/pair_lj_gromacs_coul_gromacs.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/gromacs/coul/gromacs,PairLJGromacsCoulGromacs) +PairStyle(lj/gromacs/coul/gromacs,PairLJGromacsCoulGromacs); // clang-format on #else diff --git a/src/pair_lj_relres.h b/src/pair_lj_relres.h index 1bfba3b081..7e04b6a265 100644 --- a/src/pair_lj_relres.h +++ b/src/pair_lj_relres.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/relres,PairLJRelRes) +PairStyle(lj/relres,PairLJRelRes); // clang-format on #else diff --git a/src/pair_lj_smooth.h b/src/pair_lj_smooth.h index a1f9811490..2e1e3aa723 100644 --- a/src/pair_lj_smooth.h +++ b/src/pair_lj_smooth.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/smooth,PairLJSmooth) +PairStyle(lj/smooth,PairLJSmooth); // clang-format on #else diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index 7e353721ef..7e737a91c2 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -13,8 +13,8 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/smooth/linear,PairLJSmoothLinear) -PairStyle(lj/sf,PairLJSmoothLinear) +PairStyle(lj/smooth/linear,PairLJSmoothLinear); +PairStyle(lj/sf,PairLJSmoothLinear); // clang-format on #else diff --git a/src/pair_mie_cut.h b/src/pair_mie_cut.h index deaab23995..32368ac155 100644 --- a/src/pair_mie_cut.h +++ b/src/pair_mie_cut.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(mie/cut,PairMIECut) +PairStyle(mie/cut,PairMIECut); // clang-format on #else diff --git a/src/pair_morse.h b/src/pair_morse.h index 0c703c2162..fde17d3ec8 100644 --- a/src/pair_morse.h +++ b/src/pair_morse.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(morse,PairMorse) +PairStyle(morse,PairMorse); // clang-format on #else diff --git a/src/pair_soft.h b/src/pair_soft.h index 7dc5fafc73..692f650e9e 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(soft,PairSoft) +PairStyle(soft,PairSoft); // clang-format on #else diff --git a/src/pair_table.h b/src/pair_table.h index ca52beab70..d97dd8ac29 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(table,PairTable) +PairStyle(table,PairTable); // clang-format on #else diff --git a/src/pair_ufm.h b/src/pair_ufm.h index 85c787b7c5..6b25a2b87f 100644 --- a/src/pair_ufm.h +++ b/src/pair_ufm.h @@ -19,7 +19,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(ufm,PairUFM) +PairStyle(ufm,PairUFM); // clang-format on #else diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h index 81c78d4dc9..be51827ad5 100644 --- a/src/pair_yukawa.h +++ b/src/pair_yukawa.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(yukawa,PairYukawa) +PairStyle(yukawa,PairYukawa); // clang-format on #else diff --git a/src/pair_zbl.h b/src/pair_zbl.h index f7e351732f..35205db234 100644 --- a/src/pair_zbl.h +++ b/src/pair_zbl.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(zbl,PairZBL) +PairStyle(zbl,PairZBL); // clang-format on #else diff --git a/src/pair_zero.h b/src/pair_zero.h index 985e0c1d33..805892d2da 100644 --- a/src/pair_zero.h +++ b/src/pair_zero.h @@ -23,7 +23,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(zero,PairZero) +PairStyle(zero,PairZero); // clang-format on #else diff --git a/src/read_data.h b/src/read_data.h index c44cc43db9..9fb6560725 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(read_data,ReadData) +CommandStyle(read_data,ReadData); // clang-format on #else diff --git a/src/read_dump.cpp b/src/read_dump.cpp index fbaab2cc5d..14943a60e1 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -232,20 +232,21 @@ void ReadDump::setup_reader(int narg, char **arg) // create Nreader reader classes per reader // match readerstyle to options in style_reader.h - if (0) return; // dummy line to enable else-if macro expansion + if (0) { + return; // dummy line to enable else-if macro expansion #define READER_CLASS #define ReaderStyle(key,Class) \ - else if (strcmp(readerstyle,#key) == 0) { \ - for (int i = 0; i < nreader; i++) \ + } else if (strcmp(readerstyle,#key) == 0) { \ + for (int i = 0; i < nreader; i++) { \ readers[i] = new Class(lmp); \ - } + } #include "style_reader.h" // IWYU pragma: keep #undef READER_CLASS // unrecognized style - else error->all(FLERR,utils::check_packages_for_style("reader",readerstyle,lmp)); + } else error->all(FLERR,utils::check_packages_for_style("reader",readerstyle,lmp)); if (utils::strmatch(readerstyle,"^adios")) { // everyone is a reader with adios diff --git a/src/read_dump.h b/src/read_dump.h index 94ac6f73bb..563cf8a9e5 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -15,7 +15,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(read_dump,ReadDump) +CommandStyle(read_dump,ReadDump); // clang-format on #else diff --git a/src/read_restart.h b/src/read_restart.h index 5e6de8308c..d0ff700b4a 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(read_restart,ReadRestart) +CommandStyle(read_restart,ReadRestart); // clang-format on #else diff --git a/src/reader_native.h b/src/reader_native.h index 887877e4d8..0eeb2a25e5 100644 --- a/src/reader_native.h +++ b/src/reader_native.h @@ -15,7 +15,7 @@ #ifdef READER_CLASS // clang-format off -ReaderStyle(native,ReaderNative) +ReaderStyle(native,ReaderNative); // clang-format on #else diff --git a/src/reader_xyz.h b/src/reader_xyz.h index bb5276d6ed..8b38656230 100644 --- a/src/reader_xyz.h +++ b/src/reader_xyz.h @@ -15,7 +15,7 @@ #ifdef READER_CLASS // clang-format off -ReaderStyle(xyz,ReaderXYZ) +ReaderStyle(xyz,ReaderXYZ); // clang-format on #else diff --git a/src/region_block.h b/src/region_block.h index 9c9a1710e4..7d99d407e2 100644 --- a/src/region_block.h +++ b/src/region_block.h @@ -13,7 +13,7 @@ #ifdef REGION_CLASS // clang-format off -RegionStyle(block,RegBlock) +RegionStyle(block,RegBlock); // clang-format on #else diff --git a/src/region_cone.h b/src/region_cone.h index 5680b3ea6a..2f3bf54a1e 100644 --- a/src/region_cone.h +++ b/src/region_cone.h @@ -13,7 +13,7 @@ #ifdef REGION_CLASS // clang-format off -RegionStyle(cone,RegCone) +RegionStyle(cone,RegCone); // clang-format on #else diff --git a/src/region_cylinder.h b/src/region_cylinder.h index 5f02674d1c..5a90b85504 100644 --- a/src/region_cylinder.h +++ b/src/region_cylinder.h @@ -13,7 +13,7 @@ #ifdef REGION_CLASS // clang-format off -RegionStyle(cylinder,RegCylinder) +RegionStyle(cylinder,RegCylinder); // clang-format on #else diff --git a/src/region_deprecated.h b/src/region_deprecated.h index 6f74e396a8..374f01ddfc 100644 --- a/src/region_deprecated.h +++ b/src/region_deprecated.h @@ -15,7 +15,7 @@ // list all deprecated and removed region styles here // clang-format off -RegionStyle(DEPRECATED,RegionDeprecated) +RegionStyle(DEPRECATED,RegionDeprecated); // clang-format on #else diff --git a/src/region_intersect.h b/src/region_intersect.h index 0dd96a37cd..0e99d85fbd 100644 --- a/src/region_intersect.h +++ b/src/region_intersect.h @@ -13,7 +13,7 @@ #ifdef REGION_CLASS // clang-format off -RegionStyle(intersect,RegIntersect) +RegionStyle(intersect,RegIntersect); // clang-format on #else diff --git a/src/region_plane.h b/src/region_plane.h index 64dd8e1523..8d1d7d68ed 100644 --- a/src/region_plane.h +++ b/src/region_plane.h @@ -13,7 +13,7 @@ #ifdef REGION_CLASS // clang-format off -RegionStyle(plane,RegPlane) +RegionStyle(plane,RegPlane); // clang-format on #else diff --git a/src/region_prism.h b/src/region_prism.h index 84742b0b44..f259929738 100644 --- a/src/region_prism.h +++ b/src/region_prism.h @@ -13,7 +13,7 @@ #ifdef REGION_CLASS // clang-format off -RegionStyle(prism,RegPrism) +RegionStyle(prism,RegPrism); // clang-format on #else diff --git a/src/region_sphere.h b/src/region_sphere.h index b093805f8c..14dd09b977 100644 --- a/src/region_sphere.h +++ b/src/region_sphere.h @@ -13,7 +13,7 @@ #ifdef REGION_CLASS // clang-format off -RegionStyle(sphere,RegSphere) +RegionStyle(sphere,RegSphere); // clang-format on #else diff --git a/src/region_union.h b/src/region_union.h index 852ebec3b9..dbf5034d50 100644 --- a/src/region_union.h +++ b/src/region_union.h @@ -13,7 +13,7 @@ #ifdef REGION_CLASS // clang-format off -RegionStyle(union,RegUnion) +RegionStyle(union,RegUnion); // clang-format on #else diff --git a/src/replicate.h b/src/replicate.h index bd20ba971d..af508d44bf 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(replicate,Replicate) +CommandStyle(replicate,Replicate); // clang-format on #else diff --git a/src/rerun.h b/src/rerun.h index e703271d4d..d39201badc 100644 --- a/src/rerun.h +++ b/src/rerun.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(rerun,Rerun) +CommandStyle(rerun,Rerun); // clang-format on #else diff --git a/src/reset_atom_ids.h b/src/reset_atom_ids.h index 25d58c5792..e59c1df4ea 100644 --- a/src/reset_atom_ids.h +++ b/src/reset_atom_ids.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(reset_atom_ids,ResetIDs) +CommandStyle(reset_atom_ids,ResetIDs); // clang-format on #else diff --git a/src/reset_mol_ids.h b/src/reset_mol_ids.h index f15de9fb3b..b9d2752a5a 100644 --- a/src/reset_mol_ids.h +++ b/src/reset_mol_ids.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(reset_mol_ids,ResetMolIDs) +CommandStyle(reset_mol_ids,ResetMolIDs); // clang-format on #else diff --git a/src/respa.h b/src/respa.h index 941f55ad9e..127a1cae26 100644 --- a/src/respa.h +++ b/src/respa.h @@ -13,7 +13,7 @@ #ifdef INTEGRATE_CLASS // clang-format off -IntegrateStyle(respa,Respa) +IntegrateStyle(respa,Respa); // clang-format on #else diff --git a/src/run.h b/src/run.h index 8410d19c5d..4c5ed2facc 100644 --- a/src/run.h +++ b/src/run.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(run,Run) +CommandStyle(run,Run); // clang-format on #else diff --git a/src/set.h b/src/set.h index aa95f85ed8..e1bbbffb99 100644 --- a/src/set.h +++ b/src/set.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(set,Set) +CommandStyle(set,Set); // clang-format on #else diff --git a/src/velocity.h b/src/velocity.h index 5df74ab67d..bc3ba9b705 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(velocity,Velocity) +CommandStyle(velocity,Velocity); // clang-format on #else diff --git a/src/verlet.h b/src/verlet.h index ad91cda149..acd30edc44 100644 --- a/src/verlet.h +++ b/src/verlet.h @@ -13,7 +13,7 @@ #ifdef INTEGRATE_CLASS // clang-format off -IntegrateStyle(verlet,Verlet) +IntegrateStyle(verlet,Verlet); // clang-format on #else diff --git a/src/write_coeff.h b/src/write_coeff.h index 88f824e42b..c5b1e6fadd 100644 --- a/src/write_coeff.h +++ b/src/write_coeff.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(write_coeff,WriteCoeff) +CommandStyle(write_coeff,WriteCoeff); // clang-format on #else diff --git a/src/write_data.h b/src/write_data.h index df6a7f9700..06ce316d74 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(write_data,WriteData) +CommandStyle(write_data,WriteData); // clang-format on #else diff --git a/src/write_dump.cpp b/src/write_dump.cpp index eed7dd36fa..85d73005ce 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -56,15 +56,17 @@ void WriteDump::command(int narg, char **arg) for (int i = 2; i < modindex; ++i) dumpargs[i+2] = arg[i]; - if (0) return; // dummy line to enable else-if macro expansion + if (0) { + return; // dummy line to enable else-if macro expansion #define DUMP_CLASS #define DumpStyle(key,Class) \ - else if (strcmp(arg[1],#key) == 0) dump = new Class(lmp,modindex+2,dumpargs); + } else if (strcmp(arg[1],#key) == 0) { \ + dump = new Class(lmp,modindex+2,dumpargs); #include "style_dump.h" #undef DUMP_CLASS - else error->all(FLERR,utils::check_packages_for_style("dump",arg[1],lmp)); + } else error->all(FLERR,utils::check_packages_for_style("dump",arg[1],lmp)); if (modindex < narg) dump->modify_params(narg-modindex-1,&arg[modindex+1]); diff --git a/src/write_dump.h b/src/write_dump.h index 655dd62f0e..8a5b662ce1 100644 --- a/src/write_dump.h +++ b/src/write_dump.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(write_dump,WriteDump) +CommandStyle(write_dump,WriteDump); // clang-format on #else diff --git a/src/write_restart.h b/src/write_restart.h index 10eca6f3ee..3fa457adb8 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS // clang-format off -CommandStyle(write_restart,WriteRestart) +CommandStyle(write_restart,WriteRestart); // clang-format on #else From ad8dc606e94a6112c9864bc096a278f017636a29 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 30 Apr 2021 15:14:41 -0400 Subject: [PATCH 004/125] protect style macros in headers --- src/KOKKOS/nbin_kokkos.h | 8 ++--- src/KOKKOS/nbin_ssa_kokkos.h | 8 ++--- src/KOKKOS/npair_copy_kokkos.h | 8 ++--- src/KOKKOS/npair_halffull_kokkos.h | 36 +++++++++---------- src/KOKKOS/npair_kokkos.h | 32 ++++++++--------- src/KOKKOS/npair_skip_kokkos.h | 12 +++---- src/KOKKOS/npair_ssa_kokkos.h | 8 ++--- src/USER-DPD/nbin_ssa.h | 6 ++-- src/USER-DPD/npair_half_bin_newton_ssa.h | 6 ++-- .../nstencil_half_bin_2d_newton_ssa.h | 6 ++-- .../nstencil_half_bin_3d_newton_ssa.h | 6 ++-- src/USER-INTEL/nbin_intel.h | 6 ++-- src/USER-INTEL/npair_full_bin_ghost_intel.h | 6 ++-- src/USER-INTEL/npair_full_bin_intel.h | 5 +-- src/USER-INTEL/npair_half_bin_newton_intel.h | 6 ++-- .../npair_half_bin_newton_tri_intel.h | 6 ++-- src/USER-INTEL/npair_halffull_newtoff_intel.h | 12 +++---- src/USER-INTEL/npair_halffull_newton_intel.h | 8 ++--- src/USER-INTEL/npair_skip_intel.h | 8 ++--- src/USER-MESONT/pair_mesocnt.h | 17 +++++++-- src/USER-MISC/angle_cosine_shift_exp.h | 2 ++ src/USER-MISC/compute_momentum.h | 17 +++++++-- src/USER-MISC/pair_cosine_squared.h | 4 +-- src/USER-MISC/pair_drip.h | 4 +-- src/USER-MOFFF/angle_cosine_buck6d.h | 4 +-- src/USER-NETCDF/dump_netcdf.h | 4 +-- src/USER-NETCDF/dump_netcdf_mpiio.h | 4 +-- src/USER-OMP/npair_full_bin_atomonly_omp.h | 6 ++-- src/USER-OMP/npair_full_bin_ghost_omp.h | 6 ++-- src/USER-OMP/npair_full_bin_omp.h | 6 ++-- src/USER-OMP/npair_full_multi_omp.h | 6 ++-- src/USER-OMP/npair_full_nsq_ghost_omp.h | 6 ++-- src/USER-OMP/npair_full_nsq_omp.h | 6 ++-- .../npair_half_bin_atomonly_newton_omp.h | 6 ++-- .../npair_half_bin_newtoff_ghost_omp.h | 6 ++-- src/USER-OMP/npair_half_bin_newtoff_omp.h | 6 ++-- src/USER-OMP/npair_half_bin_newton_omp.h | 6 ++-- src/USER-OMP/npair_half_bin_newton_tri_omp.h | 6 ++-- src/USER-OMP/npair_half_multi_newtoff_omp.h | 6 ++-- src/USER-OMP/npair_half_multi_newton_omp.h | 6 ++-- .../npair_half_multi_newton_tri_omp.h | 6 ++-- .../npair_half_nsq_newtoff_ghost_omp.h | 6 ++-- src/USER-OMP/npair_half_nsq_newtoff_omp.h | 6 ++-- src/USER-OMP/npair_half_nsq_newton_omp.h | 6 ++-- .../npair_half_respa_bin_newtoff_omp.h | 6 ++-- .../npair_half_respa_bin_newton_omp.h | 6 ++-- .../npair_half_respa_bin_newton_tri_omp.h | 6 ++-- .../npair_half_respa_nsq_newtoff_omp.h | 6 ++-- .../npair_half_respa_nsq_newton_omp.h | 6 ++-- .../npair_half_size_bin_newtoff_omp.h | 6 ++-- src/USER-OMP/npair_half_size_bin_newton_omp.h | 6 ++-- .../npair_half_size_bin_newton_tri_omp.h | 6 ++-- .../npair_half_size_multi_newtoff_omp.h | 6 ++-- .../npair_half_size_multi_newton_omp.h | 6 ++-- .../npair_half_size_multi_newton_tri_omp.h | 6 ++-- .../npair_half_size_nsq_newtoff_omp.h | 6 ++-- src/USER-OMP/npair_half_size_nsq_newton_omp.h | 6 ++-- src/USER-OMP/npair_halffull_newtoff_omp.h | 7 ++-- src/USER-OMP/npair_halffull_newton_omp.h | 8 ++--- src/USER-OMP/npair_skip_omp.h | 16 ++++----- src/nbin_standard.h | 6 ++-- src/npair_copy.h | 6 ++-- src/npair_full_bin.h | 6 ++-- src/npair_full_bin_atomonly.h | 6 ++-- src/npair_full_bin_ghost.h | 6 ++-- src/npair_full_multi.h | 6 ++-- src/npair_full_nsq.h | 6 ++-- src/npair_full_nsq_ghost.h | 6 ++-- src/npair_half_bin_atomonly_newton.h | 6 ++-- src/npair_half_bin_newtoff.h | 6 ++-- src/npair_half_bin_newtoff_ghost.h | 6 ++-- src/npair_half_bin_newton.h | 6 ++-- src/npair_half_bin_newton_tri.h | 6 ++-- src/npair_half_multi_newtoff.h | 6 ++-- src/npair_half_multi_newton.h | 6 ++-- src/npair_half_multi_newton_tri.h | 6 ++-- src/npair_half_nsq_newtoff.h | 6 ++-- src/npair_half_nsq_newtoff_ghost.h | 6 ++-- src/npair_half_nsq_newton.h | 6 ++-- src/npair_half_respa_bin_newtoff.h | 6 ++-- src/npair_half_respa_bin_newton.h | 6 ++-- src/npair_half_respa_bin_newton_tri.h | 6 ++-- src/npair_half_respa_nsq_newtoff.h | 6 ++-- src/npair_half_respa_nsq_newton.h | 6 ++-- src/npair_half_size_bin_newtoff.h | 6 ++-- src/npair_half_size_bin_newton.h | 6 ++-- src/npair_half_size_bin_newton_tri.h | 6 ++-- src/npair_half_size_multi_newtoff.h | 6 ++-- src/npair_half_size_multi_newton.h | 6 ++-- src/npair_half_size_multi_newton_tri.h | 6 ++-- src/npair_half_size_nsq_newtoff.h | 6 ++-- src/npair_half_size_nsq_newton.h | 6 ++-- src/npair_halffull_newtoff.h | 12 +++---- src/npair_halffull_newton.h | 8 ++--- src/npair_skip.h | 8 ++--- src/npair_skip_respa.h | 6 ++-- src/npair_skip_size.h | 6 ++-- src/npair_skip_size_off2on.h | 6 ++-- src/npair_skip_size_off2on_oneside.h | 6 ++-- src/nstencil_full_bin_2d.h | 6 ++-- src/nstencil_full_bin_3d.h | 6 ++-- src/nstencil_full_ghost_bin_2d.h | 6 ++-- src/nstencil_full_ghost_bin_3d.h | 6 ++-- src/nstencil_full_multi_2d.h | 6 ++-- src/nstencil_full_multi_3d.h | 6 ++-- src/nstencil_half_bin_2d_newtoff.h | 6 ++-- src/nstencil_half_bin_2d_newton.h | 6 ++-- src/nstencil_half_bin_2d_newton_tri.h | 6 ++-- src/nstencil_half_bin_3d_newtoff.h | 6 ++-- src/nstencil_half_bin_3d_newton.h | 6 ++-- src/nstencil_half_bin_3d_newton_tri.h | 6 ++-- src/nstencil_half_ghost_bin_2d_newtoff.h | 6 ++-- src/nstencil_half_ghost_bin_3d_newtoff.h | 6 ++-- src/nstencil_half_multi_2d_newtoff.h | 6 ++-- src/nstencil_half_multi_2d_newton.h | 6 ++-- src/nstencil_half_multi_2d_newton_tri.h | 6 ++-- src/nstencil_half_multi_3d_newtoff.h | 6 ++-- src/nstencil_half_multi_3d_newton.h | 6 ++-- src/nstencil_half_multi_3d_newton_tri.h | 6 ++-- 119 files changed, 427 insertions(+), 397 deletions(-) diff --git a/src/KOKKOS/nbin_kokkos.h b/src/KOKKOS/nbin_kokkos.h index 5909dce4d3..b45d65aad5 100644 --- a/src/KOKKOS/nbin_kokkos.h +++ b/src/KOKKOS/nbin_kokkos.h @@ -12,15 +12,15 @@ ------------------------------------------------------------------------- */ #ifdef NBIN_CLASS - +// clang-format off NBinStyle(kk/host, NBinKokkos, - NB_KOKKOS_HOST) + NB_KOKKOS_HOST); NBinStyle(kk/device, NBinKokkos, - NB_KOKKOS_DEVICE) - + NB_KOKKOS_DEVICE); +// clang-format on #else #ifndef LMP_NBIN_KOKKOS_H diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index e684a0eec0..2c8302411a 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -12,15 +12,15 @@ ------------------------------------------------------------------------- */ #ifdef NBIN_CLASS - +// clang-format off NBinStyle(ssa/kk/host, NBinSSAKokkos, - NB_SSA | NB_KOKKOS_HOST) + NB_SSA | NB_KOKKOS_HOST); NBinStyle(ssa/kk/device, NBinSSAKokkos, - NB_SSA | NB_KOKKOS_DEVICE) - + NB_SSA | NB_KOKKOS_DEVICE); +// clang-format on #else #ifndef LMP_NBIN_SSA_KOKKOS_H diff --git a/src/KOKKOS/npair_copy_kokkos.h b/src/KOKKOS/npair_copy_kokkos.h index eb330fb1ea..88b2b792d5 100644 --- a/src/KOKKOS/npair_copy_kokkos.h +++ b/src/KOKKOS/npair_copy_kokkos.h @@ -12,15 +12,15 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(copy/kk/device, NPairCopyKokkos, - NP_COPY | NP_KOKKOS_DEVICE) + NP_COPY | NP_KOKKOS_DEVICE); NPairStyle(copy/kk/host, NPairCopyKokkos, - NP_COPY | NP_KOKKOS_HOST) - + NP_COPY | NP_KOKKOS_HOST); +// clang-format on #else #ifndef LMP_NPAIR_COPY_KOKKOS_H diff --git a/src/KOKKOS/npair_halffull_kokkos.h b/src/KOKKOS/npair_halffull_kokkos.h index cd7571b2c9..cc26d36989 100644 --- a/src/KOKKOS/npair_halffull_kokkos.h +++ b/src/KOKKOS/npair_halffull_kokkos.h @@ -12,32 +12,32 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off // Newton typedef NPairHalffullKokkos NPairKokkosHalffullNewtonDevice; NPairStyle(halffull/newton/kk/device, NPairKokkosHalffullNewtonDevice, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE) + NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE); typedef NPairHalffullKokkos NPairKokkosHalffullNewtonHost; NPairStyle(halffull/newton/kk/host, NPairKokkosHalffullNewtonHost, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_KOKKOS_HOST) + NP_ORTHO | NP_TRI | NP_KOKKOS_HOST); typedef NPairHalffullKokkos NPairKokkosHalffullNewtonDevice; NPairStyle(halffull/newton/skip/kk/device, NPairKokkosHalffullNewtonDevice, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE) + NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE); typedef NPairHalffullKokkos NPairKokkosHalffullNewtonHost; NPairStyle(halffull/newton/skip/kk/host, NPairKokkosHalffullNewtonHost, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_HOST) + NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_HOST); // Newtoff @@ -45,25 +45,25 @@ typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffDevice; NPairStyle(halffull/newtoff/kk/device, NPairKokkosHalffullNewtoffDevice, NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE) + NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE); typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffHost; NPairStyle(halffull/newtoff/kk/host, NPairKokkosHalffullNewtoffHost, NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_KOKKOS_HOST) + NP_ORTHO | NP_TRI | NP_KOKKOS_HOST); typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffDevice; NPairStyle(halffull/newtoff/skip/kk/device, NPairKokkosHalffullNewtoffDevice, NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE) + NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE); typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffHost; NPairStyle(halffull/newtoff/skip/kk/host, NPairKokkosHalffullNewtoffHost, NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_HOST) + NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_HOST); //************ Ghost ************** @@ -73,25 +73,25 @@ typedef NPairHalffullKokkos NPairKokkosHalffullNewtonGhostDevic NPairStyle(halffull/newton/ghost/kk/device, NPairKokkosHalffullNewtonGhostDevice, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE) + NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE); typedef NPairHalffullKokkos NPairKokkosHalffullNewtonHost; NPairStyle(halffull/newton/ghost/kk/host, NPairKokkosHalffullNewtonHost, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST) + NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST); typedef NPairHalffullKokkos NPairKokkosHalffullNewtonGhostDevice; NPairStyle(halffull/newton/skip/ghost/kk/device, NPairKokkosHalffullNewtonGhostDevice, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE) + NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE); typedef NPairHalffullKokkos NPairKokkosHalffullNewtonHost; NPairStyle(halffull/newton/skip/ghost/kk/host, NPairKokkosHalffullNewtonHost, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_HOST) + NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_HOST); // Newtoff @@ -99,26 +99,26 @@ typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffGhostDevi NPairStyle(halffull/newtoff/ghost/kk/device, NPairKokkosHalffullNewtoffGhostDevice, NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE) + NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE); typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffHost; NPairStyle(halffull/newtoff/ghost/kk/host, NPairKokkosHalffullNewtoffHost, NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST) + NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST); typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffGhostDevice; NPairStyle(halffull/newtoff/skip/ghost/kk/device, NPairKokkosHalffullNewtoffGhostDevice, NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE) + NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE); typedef NPairHalffullKokkos NPairKokkosHalffullNewtoffHost; NPairStyle(halffull/newtoff/skip/ghost/kk/host, NPairKokkosHalffullNewtoffHost, NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_HOST) - + NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_HOST); +// clang-format on #else #ifndef LMP_NPAIR_HALFFULL_KOKKOS_H diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 2f5ee8f70a..2fcf106a99 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -12,77 +12,77 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off typedef NPairKokkos NPairKokkosFullBinHost; NPairStyle(full/bin/kk/host, NPairKokkosFullBinHost, - NP_FULL | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) + NP_FULL | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairKokkos NPairKokkosFullBinDevice; NPairStyle(full/bin/kk/device, NPairKokkosFullBinDevice, - NP_FULL | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) + NP_FULL | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairKokkos NPairKokkosFullBinGhostHost; NPairStyle(full/bin/ghost/kk/host, NPairKokkosFullBinGhostHost, - NP_FULL | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI) + NP_FULL | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI); typedef NPairKokkos NPairKokkosFullBinGhostDevice; NPairStyle(full/bin/ghost/kk/device, NPairKokkosFullBinGhostDevice, - NP_FULL | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI) + NP_FULL | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI); typedef NPairKokkos NPairKokkosHalfBinHost; NPairStyle(half/bin/kk/host, NPairKokkosHalfBinHost, - NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO) + NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO); typedef NPairKokkos NPairKokkosHalfBinDevice; NPairStyle(half/bin/kk/device, NPairKokkosHalfBinDevice, - NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO) + NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO); typedef NPairKokkos NPairKokkosHalfBinHostTri; NPairStyle(half/bin/kk/host, NPairKokkosHalfBinHostTri, - NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_TRI) + NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_TRI); typedef NPairKokkos NPairKokkosHalfBinDeviceTri; NPairStyle(half/bin/kk/device, NPairKokkosHalfBinDeviceTri, - NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_TRI) + NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_TRI); typedef NPairKokkos NPairKokkosHalfBinGhostHost; NPairStyle(half/bin/ghost/kk/host, NPairKokkosHalfBinGhostHost, - NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI) + NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI); typedef NPairKokkos NPairKokkosHalfBinGhostDevice; NPairStyle(half/bin/ghost/kk/device, NPairKokkosHalfBinGhostDevice, - NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI) + NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI); typedef NPairKokkos NPairKokkosHalfSizeBinHost; NPairStyle(half/size/bin/kk/host, NPairKokkosHalfSizeBinHost, - NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO) + NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO); typedef NPairKokkos NPairKokkosHalfSizeBinDevice; NPairStyle(half/size/bin/kk/device, NPairKokkosHalfSizeBinDevice, - NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO) + NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO); typedef NPairKokkos NPairKokkosHalfSizeBinHostTri; NPairStyle(half/size/bin/kk/host, NPairKokkosHalfSizeBinHostTri, - NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_TRI) + NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_TRI); typedef NPairKokkos NPairKokkosHalfSizeBinDeviceTri; NPairStyle(half/size/bin/kk/device, NPairKokkosHalfSizeBinDeviceTri, - NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_TRI) - + NP_HALF | NP_SIZE | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_KOKKOS_H diff --git a/src/KOKKOS/npair_skip_kokkos.h b/src/KOKKOS/npair_skip_kokkos.h index 61ea2e57e1..11e9fc79cf 100644 --- a/src/KOKKOS/npair_skip_kokkos.h +++ b/src/KOKKOS/npair_skip_kokkos.h @@ -12,35 +12,35 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off typedef NPairSkipKokkos NPairKokkosSkipDevice; NPairStyle(skip/kk/device, NPairKokkosSkipDevice, NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE) + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE); typedef NPairSkipKokkos NPairKokkosSkipGhostDevice; NPairStyle(skip/ghost/kk/device, NPairKokkosSkipGhostDevice, NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE) + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE); typedef NPairSkipKokkos NPairKokkosSkipHost; NPairStyle(skip/kk/host, NPairKokkosSkipHost, NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_KOKKOS_HOST) + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_KOKKOS_HOST); typedef NPairSkipKokkos NPairKokkosSkipGhostHost; NPairStyle(skip/ghost/kk/host, NPairKokkosSkipGhostHost, NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST); +// clang-format on #else #ifndef LMP_NPAIR_SKIP_KOKKOS_H diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index a1ccc21319..ab0894a676 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -12,17 +12,17 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off typedef NPairSSAKokkos NPairSSAKokkosHost; NPairStyle(half/bin/newton/ssa/kk/host, NPairSSAKokkosHost, - NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_HOST) + NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_HOST); typedef NPairSSAKokkos NPairSSAKokkosDevice; NPairStyle(half/bin/newton/ssa/kk/device, NPairSSAKokkosDevice, - NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_DEVICE) - + NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_DEVICE); +// clang-format on #else #ifndef LMP_NPAIR_SSA_KOKKOS_H diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 41d94bf672..5e3f4711cb 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NBIN_CLASS - +// clang-format off NBinStyle(ssa, NBinSSA, - NB_SSA) - + NB_SSA); +// clang-format on #else #ifndef LMP_NBIN_SSA_H diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.h b/src/USER-DPD/npair_half_bin_newton_ssa.h index 7ed3574c4f..b6ae51f826 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.h +++ b/src/USER-DPD/npair_half_bin_newton_ssa.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newton/ssa, NPairHalfBinNewtonSSA, - NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST) - + NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTON_SSA_H diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h index db6c687bfb..dbf2942834 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/bin/2d/newton/ssa, NStencilHalfBin2dNewtonSSA, - NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_SSA | NS_ORTHO | NS_GHOST) - + NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_SSA | NS_ORTHO | NS_GHOST); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_BIN_2D_NEWTON_SSA_H diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h index e351faea80..e7ad3260f3 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/bin/3d/newton/ssa, NStencilHalfBin3dNewtonSSA, - NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_SSA | NS_ORTHO | NS_GHOST) - + NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_SSA | NS_ORTHO | NS_GHOST); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_BIN_3D_NEWTON_SSA_H diff --git a/src/USER-INTEL/nbin_intel.h b/src/USER-INTEL/nbin_intel.h index 2aa4013dd9..d583b10e1f 100644 --- a/src/USER-INTEL/nbin_intel.h +++ b/src/USER-INTEL/nbin_intel.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NBIN_CLASS - +// clang-format off NBinStyle(intel, NBinIntel, - NB_INTEL) - + NB_INTEL); +// clang-format on #else #ifndef LMP_NBIN_INTEL_H diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.h b/src/USER-INTEL/npair_full_bin_ghost_intel.h index a352f89f75..fd1a2c7005 100644 --- a/src/USER-INTEL/npair_full_bin_ghost_intel.h +++ b/src/USER-INTEL/npair_full_bin_ghost_intel.h @@ -16,12 +16,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/bin/ghost/intel, NPairFullBinGhostIntel, NP_FULL | NP_BIN | NP_GHOST | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI | NP_INTEL) - + NP_ORTHO | NP_TRI | NP_INTEL); +// clang-format on #else #ifndef LMP_NPAIR_FULL_BIN_GHOST_INTEL_H diff --git a/src/USER-INTEL/npair_full_bin_intel.h b/src/USER-INTEL/npair_full_bin_intel.h index e5d8e0751e..75ca4add23 100644 --- a/src/USER-INTEL/npair_full_bin_intel.h +++ b/src/USER-INTEL/npair_full_bin_intel.h @@ -12,11 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/bin/intel, NPairFullBinIntel, NP_FULL | NP_BIN | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | - NP_INTEL) + NP_INTEL); +// clang-format on #else #ifndef LMP_NPAIR_FULL_BIN_INTEL_H diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.h b/src/USER-INTEL/npair_half_bin_newton_intel.h index 17a1785a94..20559c07b3 100644 --- a/src/USER-INTEL/npair_half_bin_newton_intel.h +++ b/src/USER-INTEL/npair_half_bin_newton_intel.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newton/intel, NPairHalfBinNewtonIntel, - NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_INTEL) - + NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_INTEL); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTON_INTEL_H diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.h b/src/USER-INTEL/npair_half_bin_newton_tri_intel.h index 3e2ae2f25d..e1e828480e 100644 --- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.h +++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newton/tri/intel, NPairHalfBinNewtonTriIntel, - NP_HALF | NP_BIN | NP_NEWTON | NP_TRI | NP_INTEL) - + NP_HALF | NP_BIN | NP_NEWTON | NP_TRI | NP_INTEL); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTON_INTEL_TRI_H diff --git a/src/USER-INTEL/npair_halffull_newtoff_intel.h b/src/USER-INTEL/npair_halffull_newtoff_intel.h index b606343cb5..8defd483de 100644 --- a/src/USER-INTEL/npair_halffull_newtoff_intel.h +++ b/src/USER-INTEL/npair_halffull_newtoff_intel.h @@ -19,27 +19,27 @@ // standard routines. #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(halffull/newtoff/intel, NPairHalffullNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF | - NP_ORTHO | NP_TRI | NP_INTEL) + NP_ORTHO | NP_TRI | NP_INTEL); NPairStyle(halffull/newtoff/skip/intel, NPairHalffullNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_INTEL) + NP_ORTHO | NP_TRI | NP_SKIP | NP_INTEL); NPairStyle(halffull/newtoff/ghost/intel, NPairHalffullNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF | - NP_ORTHO | NP_TRI | NP_GHOST | NP_INTEL) + NP_ORTHO | NP_TRI | NP_GHOST | NP_INTEL); NPairStyle(halffull/newtoff/skip/ghost/intel, NPairHalffullNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_INTEL) - + NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_INTEL); +// clang-format on #endif /* ERROR/WARNING messages: diff --git a/src/USER-INTEL/npair_halffull_newton_intel.h b/src/USER-INTEL/npair_halffull_newton_intel.h index 5f727ac692..671d2283ec 100644 --- a/src/USER-INTEL/npair_halffull_newton_intel.h +++ b/src/USER-INTEL/npair_halffull_newton_intel.h @@ -16,17 +16,17 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(halffull/newton/intel, NPairHalffullNewtonIntel, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI| NP_INTEL) + NP_ORTHO | NP_TRI| NP_INTEL); NPairStyle(halffull/newton/skip/intel, NPairHalffullNewtonIntel, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_SKIP | NP_INTEL) - + NP_ORTHO | NP_TRI | NP_SKIP | NP_INTEL); +// clang-format on #else #ifndef LMP_NPAIR_HALFFULL_NEWTON_INTEL_H diff --git a/src/USER-INTEL/npair_skip_intel.h b/src/USER-INTEL/npair_skip_intel.h index 0e9494f941..56b22a1dad 100644 --- a/src/USER-INTEL/npair_skip_intel.h +++ b/src/USER-INTEL/npair_skip_intel.h @@ -12,19 +12,19 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(skip/intel, NPairSkipIntel, NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_INTEL) + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_INTEL); NPairStyle(skip/ghost/intel, NPairSkipIntel, NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_INTEL) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_INTEL); +// clang-format on #else #ifndef LMP_NPAIR_SKIP_INTEL_H diff --git a/src/USER-MESONT/pair_mesocnt.h b/src/USER-MESONT/pair_mesocnt.h index ebfae0d273..7991996d7b 100644 --- a/src/USER-MESONT/pair_mesocnt.h +++ b/src/USER-MESONT/pair_mesocnt.h @@ -1,7 +1,20 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + #ifdef PAIR_CLASS - +// clang-format off PairStyle(mesocnt, PairMesoCNT); - +// clang-format on #else #ifndef LMP_PAIR_MESOCNT_H diff --git a/src/USER-MISC/angle_cosine_shift_exp.h b/src/USER-MISC/angle_cosine_shift_exp.h index 3ab9d5c476..7fbf9b7516 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.h +++ b/src/USER-MISC/angle_cosine_shift_exp.h @@ -12,7 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS +// clang-format off AngleStyle(cosine/shift/exp,AngleCosineShiftExp); +// clang-format on #else #ifndef LMP_ANGLE_COSINE_SHIFT_EXP_H diff --git a/src/USER-MISC/compute_momentum.h b/src/USER-MISC/compute_momentum.h index fa47a783a7..aaddcbbee9 100644 --- a/src/USER-MISC/compute_momentum.h +++ b/src/USER-MISC/compute_momentum.h @@ -1,7 +1,20 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + #ifdef COMPUTE_CLASS - +// clang-format off ComputeStyle(momentum,ComputeMomentum); - +// clang-format on #else #ifndef LMP_COMPUTE_MOMENTUM_H diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h index fcdff5016a..fc657d30bd 100644 --- a/src/USER-MISC/pair_cosine_squared.h +++ b/src/USER-MISC/pair_cosine_squared.h @@ -15,9 +15,9 @@ ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS - +// clang-format off PairStyle(cosine/squared, PairCosineSquared); - +// clang-format on #else #ifndef LMP_PAIR_LJ_COS_SQ_H diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index 1547d4b80c..3773cdb16c 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -22,9 +22,9 @@ #ifdef PAIR_CLASS - +// clang-format off PairStyle(drip, PairDRIP); - +// clang-format on #else #ifndef LMP_PAIR_DRIP_H diff --git a/src/USER-MOFFF/angle_cosine_buck6d.h b/src/USER-MOFFF/angle_cosine_buck6d.h index ccbde4bbf0..4685240709 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.h +++ b/src/USER-MOFFF/angle_cosine_buck6d.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef ANGLE_CLASS - +// clang-format off AngleStyle(cosine/buck6d, AngleCosineBuck6d); - +// clang-format on #else #ifndef LMP_ANGLE_COSINE_BUCK6D_H diff --git a/src/USER-NETCDF/dump_netcdf.h b/src/USER-NETCDF/dump_netcdf.h index 7598ee8aa0..1e8bf697d6 100644 --- a/src/USER-NETCDF/dump_netcdf.h +++ b/src/USER-NETCDF/dump_netcdf.h @@ -18,9 +18,9 @@ #if defined(LMP_HAS_NETCDF) #ifdef DUMP_CLASS - +// clang-format off DumpStyle(netcdf,DumpNetCDF); - +// clang-format on #else #ifndef LMP_DUMP_NETCDF_H diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.h b/src/USER-NETCDF/dump_netcdf_mpiio.h index d91993af4f..9e433b5133 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.h +++ b/src/USER-NETCDF/dump_netcdf_mpiio.h @@ -18,9 +18,9 @@ #if defined(LMP_HAS_PNETCDF) #ifdef DUMP_CLASS - +// clang-format off DumpStyle(netcdf/mpiio,DumpNetCDFMPIIO); - +// clang-format on #else #ifndef LMP_DUMP_NETCDF_MPIIO_H diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.h b/src/USER-OMP/npair_full_bin_atomonly_omp.h index aa7bece0c2..981e922821 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.h +++ b/src/USER-OMP/npair_full_bin_atomonly_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/bin/atomonly/omp, NPairFullBinAtomonlyOmp, NP_FULL | NP_BIN | NP_ATOMONLY | NP_OMP | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_BIN_ATOMONLY_OMP_H diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.h b/src/USER-OMP/npair_full_bin_ghost_omp.h index a833ec36ad..925ce2a080 100644 --- a/src/USER-OMP/npair_full_bin_ghost_omp.h +++ b/src/USER-OMP/npair_full_bin_ghost_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/bin/ghost/omp, NPairFullBinGhostOmp, NP_FULL | NP_BIN | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_BIN_GHOST_OMP_H diff --git a/src/USER-OMP/npair_full_bin_omp.h b/src/USER-OMP/npair_full_bin_omp.h index dcf8bd20a6..a9d98233d2 100644 --- a/src/USER-OMP/npair_full_bin_omp.h +++ b/src/USER-OMP/npair_full_bin_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/bin/omp, NPairFullBinOmp, NP_FULL | NP_BIN | NP_OMP | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_BIN_OMP_H diff --git a/src/USER-OMP/npair_full_multi_omp.h b/src/USER-OMP/npair_full_multi_omp.h index 71154e225e..cd50d0bb66 100644 --- a/src/USER-OMP/npair_full_multi_omp.h +++ b/src/USER-OMP/npair_full_multi_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/multi/omp, NPairFullMultiOmp, NP_FULL | NP_MULTI | NP_OMP | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_MULTI_OMP_H diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.h b/src/USER-OMP/npair_full_nsq_ghost_omp.h index 06cb73c393..39967e8b53 100644 --- a/src/USER-OMP/npair_full_nsq_ghost_omp.h +++ b/src/USER-OMP/npair_full_nsq_ghost_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/nsq/ghost/omp, NPairFullNsqGhostOmp, NP_FULL | NP_NSQ | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_NSQ_GHOST_OMP_H diff --git a/src/USER-OMP/npair_full_nsq_omp.h b/src/USER-OMP/npair_full_nsq_omp.h index a2b6e884ad..ba9a010cac 100644 --- a/src/USER-OMP/npair_full_nsq_omp.h +++ b/src/USER-OMP/npair_full_nsq_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/nsq/omp, NPairFullNsqOmp, NP_FULL | NP_NSQ | NP_OMP | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_NSQ_OMP_H diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h index 6ad9f3eee2..443ea50631 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h +++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/atomonly/newton/omp, NPairHalfBinAtomonlyNewtonOmp, - NP_HALF | NP_BIN | NP_ATOMONLY | NP_NEWTON | NP_OMP | NP_ORTHO) - + NP_HALF | NP_BIN | NP_ATOMONLY | NP_NEWTON | NP_OMP | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_ATOMONLY_NEWTON_OMP_H diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h index 443caa01c6..a16e9eb66b 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h +++ b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newtoff/ghost/omp, NPairHalfBinNewtoffGhostOmp, NP_HALF | NP_BIN | NP_NEWTOFF | NP_GHOST | NP_OMP | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTOFF_GHOST_OMP_H diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.h b/src/USER-OMP/npair_half_bin_newtoff_omp.h index 80d2c3a206..af13a6f707 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_bin_newtoff_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newtoff/omp, NPairHalfBinNewtoffOmp, - NP_HALF | NP_BIN | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI) - + NP_HALF | NP_BIN | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTOFF_OMP_H diff --git a/src/USER-OMP/npair_half_bin_newton_omp.h b/src/USER-OMP/npair_half_bin_newton_omp.h index f74aae6035..3bff54b8b1 100644 --- a/src/USER-OMP/npair_half_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_bin_newton_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newton/omp, NPairHalfBinNewtonOmp, - NP_HALF | NP_BIN | NP_NEWTON | NP_OMP | NP_ORTHO) - + NP_HALF | NP_BIN | NP_NEWTON | NP_OMP | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTON_OMP_H diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_bin_newton_tri_omp.h index f430bbf098..ab38f4dbdd 100644 --- a/src/USER-OMP/npair_half_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_bin_newton_tri_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newton/tri/omp, NPairHalfBinNewtonTriOmp, - NP_HALF | NP_BIN | NP_NEWTON | NP_TRI | NP_OMP) - + NP_HALF | NP_BIN | NP_NEWTON | NP_TRI | NP_OMP); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTON_TRI_OMP_H diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.h b/src/USER-OMP/npair_half_multi_newtoff_omp.h index a930ee8635..c204021591 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.h +++ b/src/USER-OMP/npair_half_multi_newtoff_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/multi/newtoff/omp, NPairHalfMultiNewtoffOmp, - NP_HALF | NP_MULTI | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI) - + NP_HALF | NP_MULTI | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_MULTI_NEWTOFF_OMP_H diff --git a/src/USER-OMP/npair_half_multi_newton_omp.h b/src/USER-OMP/npair_half_multi_newton_omp.h index 49657e8ee1..f025c62cfe 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.h +++ b/src/USER-OMP/npair_half_multi_newton_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/multi/newton/omp, NPairHalfMultiNewtonOmp, - NP_HALF | NP_MULTI | NP_NEWTON | NP_OMP | NP_ORTHO) - + NP_HALF | NP_MULTI | NP_NEWTON | NP_OMP | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_MULTI_NEWTON_OMP_H diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.h b/src/USER-OMP/npair_half_multi_newton_tri_omp.h index 3958bf5d22..ba55b89dad 100644 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_multi_newton_tri_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/multi/newton/tri/omp, NPairHalfMultiNewtonTriOmp, - NP_HALF | NP_MULTI | NP_NEWTON | NP_TRI | NP_OMP) - + NP_HALF | NP_MULTI | NP_NEWTON | NP_TRI | NP_OMP); +// clang-format on #else #ifndef LMP_NPAIR_HALF_MULTI_NEWTON_TRI_OMP_H diff --git a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h index 5e66f8bee5..d1cb273fd1 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h +++ b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/nsq/newtoff/ghost/omp, NPairHalfNsqNewtoffGhostOmp, NP_HALF | NP_NSQ | NP_NEWTOFF | NP_GHOST | NP_OMP | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_NSQ_NEWTOFF_GHOST_OMP_H diff --git a/src/USER-OMP/npair_half_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_nsq_newtoff_omp.h index 009abb4cf3..bcdc5c1898 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_nsq_newtoff_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/nsq/newtoff/omp, NPairHalfNsqNewtoffOmp, - NP_HALF | NP_NSQ | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI) - + NP_HALF | NP_NSQ | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_NSQ_NEWTOFF_OMP_H diff --git a/src/USER-OMP/npair_half_nsq_newton_omp.h b/src/USER-OMP/npair_half_nsq_newton_omp.h index 3f45dc9a54..683213fd76 100644 --- a/src/USER-OMP/npair_half_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_nsq_newton_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/nsq/newton/omp, NPairHalfNsqNewtonOmp, - NP_HALF | NP_NSQ | NP_NEWTON | NP_OMP | NP_ORTHO | NP_TRI) - + NP_HALF | NP_NSQ | NP_NEWTON | NP_OMP | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_NSQ_NEWTON_OMP_H diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h index fc7d3d35f2..71032e911d 100644 --- a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/respa/bin/newtoff/omp, NPairHalfRespaBinNewtoffOmp, NP_HALF | NP_RESPA | NP_BIN | NP_NEWTOFF | NP_OMP | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_RESPA_BIN_NEWTOFF_OMP_H diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.h b/src/USER-OMP/npair_half_respa_bin_newton_omp.h index 6b3d9bd037..4d87f83f07 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newton_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/respa/bin/newton/omp, NPairHalfRespaBinNewtonOmp, - NP_HALF | NP_RESPA | NP_BIN | NP_NEWTON | NP_OMP | NP_ORTHO) - + NP_HALF | NP_RESPA | NP_BIN | NP_NEWTON | NP_OMP | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_RESPA_BIN_NEWTON_OMP_H diff --git a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h index 72e0ec077d..98ca0dc862 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/respa/bin/newton/tri/omp, NPairHalfRespaBinNewtonTriOmp, - NP_HALF | NP_RESPA | NP_BIN | NP_NEWTON | NP_TRI | NP_OMP) - + NP_HALF | NP_RESPA | NP_BIN | NP_NEWTON | NP_TRI | NP_OMP); +// clang-format on #else #ifndef LMP_NPAIR_HALF_RESPA_BIN_NEWTON_TRI_OMP_H diff --git a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h index 7f53113b8a..77490ea79e 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/respa/nsq/newtoff/omp, NPairHalfRespaNsqNewtoffOmp, NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTOFF | NP_OMP | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_RESPA_NSQ_NEWTOFF_OMP_H diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.h b/src/USER-OMP/npair_half_respa_nsq_newton_omp.h index b8b9ccbac3..e70bde361b 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_respa_nsq_newton_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/respa/nsq/newton/omp, NPairHalfRespaNsqNewtonOmp, NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTON | NP_OMP | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_RESPA_NSQ_NEWTON_OMP_H diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.h b/src/USER-OMP/npair_half_size_bin_newtoff_omp.h index 26b99cf834..9a72f813f9 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/bin/newtoff/omp, NPairHalfSizeBinNewtoffOmp, NP_HALF | NP_SIZE | NP_BIN | NP_NEWTOFF | NP_OMP | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_BIN_NEWTOFF_OMP_H diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.h b/src/USER-OMP/npair_half_size_bin_newton_omp.h index 62d0fcdbf7..154b4e9482 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/bin/newton/omp, NPairHalfSizeBinNewtonOmp, - NP_HALF | NP_SIZE | NP_BIN | NP_NEWTON | NP_OMP | NP_ORTHO) - + NP_HALF | NP_SIZE | NP_BIN | NP_NEWTON | NP_OMP | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_BIN_NEWTON_OMP_H diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h index 76e4512226..020352b3f9 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/bin/newton/tri/omp, NPairHalfSizeBinNewtonTriOmp, - NP_HALF | NP_SIZE | NP_BIN | NP_NEWTON | NP_TRI | NP_OMP) - + NP_HALF | NP_SIZE | NP_BIN | NP_NEWTON | NP_TRI | NP_OMP); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_BIN_NEWTON_TRI_OMP_H diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h b/src/USER-OMP/npair_half_size_multi_newtoff_omp.h index bdcc217160..794261a988 100644 --- a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newtoff_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/multi/newtoff/omp, NPairHalfSizeMultiNewtoffOmp, NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTOFF | NP_OMP | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTOFF_OMP_H diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.h b/src/USER-OMP/npair_half_size_multi_newton_omp.h index 8f05bd908b..957d7c55ae 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newton_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/multi/newton/omp, NPairHalfSizeMultiNewtonOmp, - NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_OMP | NP_ORTHO) - + NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_OMP | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_OMP_H diff --git a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h index 4a2043fbf2..f6d8814b57 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/multi/newton/tri/omp, NPairHalfSizeMultiNewtonTriOmp, - NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_TRI | NP_OMP) - + NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_TRI | NP_OMP); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_TRI_OMP_H diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h index 0b018323a9..39354224e9 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/nsq/newtoff/omp, NPairHalfSizeNsqNewtoffOmp, NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTOFF | NP_OMP | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_NSQ_NEWTOFF_OMP_H diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.h b/src/USER-OMP/npair_half_size_nsq_newton_omp.h index 26d22e7cf4..86ed07edcc 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/nsq/newton/omp, NPairHalfSizeNsqNewtonOmp, NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTON | NP_OMP | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_NSQ_NEWTON_OMP_H diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.h b/src/USER-OMP/npair_halffull_newtoff_omp.h index 451ed801a2..57b6202562 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.h +++ b/src/USER-OMP/npair_halffull_newtoff_omp.h @@ -12,16 +12,17 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(halffull/newtoff/omp, NPairHalffullNewtoffOmp, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF | - NP_ORTHO | NP_TRI |NP_OMP) + NP_ORTHO | NP_TRI |NP_OMP); NPairStyle(halffull/newtoff/skip/omp, NPairHalffullNewtoffOmp, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP) + NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP); +// clang-format on #else #ifndef LMP_NPAIR_HALFFULL_NEWTOFF_OMP_H diff --git a/src/USER-OMP/npair_halffull_newton_omp.h b/src/USER-OMP/npair_halffull_newton_omp.h index 67a006b313..286bb7bca1 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.h +++ b/src/USER-OMP/npair_halffull_newton_omp.h @@ -12,17 +12,17 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(halffull/newton/omp, NPairHalffullNewtonOmp, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI| NP_OMP) + NP_ORTHO | NP_TRI| NP_OMP); NPairStyle(halffull/newton/skip/omp, NPairHalffullNewtonOmp, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP) - + NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP); +// clang-format on #else #ifndef LMP_NPAIR_HALFFULL_NEWTON_OMP_H diff --git a/src/USER-OMP/npair_skip_omp.h b/src/USER-OMP/npair_skip_omp.h index e3fa9624af..1ec9c47c05 100644 --- a/src/USER-OMP/npair_skip_omp.h +++ b/src/USER-OMP/npair_skip_omp.h @@ -15,42 +15,42 @@ // just forward the requests to the corresponding non-omp versions. #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(skip/omp, NPairSkip, NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP) + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/respa/omp, NPairSkipRespa, NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP) + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/size/omp, NPairSkipSize, NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP) + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/omp, NPairSkipSizeOff2on, NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP) + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/oneside/omp, NPairSkipSizeOff2onOneside, NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI | NP_OMP) + NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/ghost/omp, NPairSkip, NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST); +// clang-format on #endif /* ERROR/WARNING messages: diff --git a/src/nbin_standard.h b/src/nbin_standard.h index 1116653050..9b716b220a 100644 --- a/src/nbin_standard.h +++ b/src/nbin_standard.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NBIN_CLASS - +// clang-format off NBinStyle(standard, NBinStandard, - 0) - + 0); +// clang-format on #else #ifndef LMP_NBIN_STANDARD_H diff --git a/src/npair_copy.h b/src/npair_copy.h index 2214ad754d..c08a784188 100644 --- a/src/npair_copy.h +++ b/src/npair_copy.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(copy, NPairCopy, - NP_COPY) - + NP_COPY); +// clang-format on #else #ifndef LMP_NPAIR_COPY_H diff --git a/src/npair_full_bin.h b/src/npair_full_bin.h index f744a9f227..7f2760d155 100644 --- a/src/npair_full_bin.h +++ b/src/npair_full_bin.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/bin, NPairFullBin, NP_FULL | NP_BIN | NP_MOLONLY | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_BIN_H diff --git a/src/npair_full_bin_atomonly.h b/src/npair_full_bin_atomonly.h index 6f4e7ce6e2..6aeb974327 100644 --- a/src/npair_full_bin_atomonly.h +++ b/src/npair_full_bin_atomonly.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/bin/atomonly, NPairFullBinAtomonly, NP_FULL | NP_BIN | NP_ATOMONLY | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_BIN_ATOMONLY_H diff --git a/src/npair_full_bin_ghost.h b/src/npair_full_bin_ghost.h index f115875ae0..2192d66dec 100644 --- a/src/npair_full_bin_ghost.h +++ b/src/npair_full_bin_ghost.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/bin/ghost, NPairFullBinGhost, NP_FULL | NP_BIN | NP_GHOST | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_BIN_GHOST_H diff --git a/src/npair_full_multi.h b/src/npair_full_multi.h index 0f5079f5e8..3ebf8ef2a0 100644 --- a/src/npair_full_multi.h +++ b/src/npair_full_multi.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/multi, NPairFullMulti, - NP_FULL | NP_MULTI | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_FULL | NP_MULTI | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_MULTI_H diff --git a/src/npair_full_nsq.h b/src/npair_full_nsq.h index c6b4fabc83..4c50a2f852 100644 --- a/src/npair_full_nsq.h +++ b/src/npair_full_nsq.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/nsq, NPairFullNsq, - NP_FULL | NP_NSQ | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_FULL | NP_NSQ | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_NSQ_H diff --git a/src/npair_full_nsq_ghost.h b/src/npair_full_nsq_ghost.h index 16ecb4e0aa..4e42ad8826 100644 --- a/src/npair_full_nsq_ghost.h +++ b/src/npair_full_nsq_ghost.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(full/nsq/ghost, NPairFullNsqGhost, NP_FULL | NP_NSQ | NP_GHOST | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_FULL_NSQ_GHOST_H diff --git a/src/npair_half_bin_atomonly_newton.h b/src/npair_half_bin_atomonly_newton.h index 7388fc8674..d903e92540 100644 --- a/src/npair_half_bin_atomonly_newton.h +++ b/src/npair_half_bin_atomonly_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/atomonly/newton, NPairHalfBinAtomonlyNewton, - NP_HALF | NP_BIN | NP_ATOMONLY | NP_NEWTON | NP_ORTHO) - + NP_HALF | NP_BIN | NP_ATOMONLY | NP_NEWTON | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_ATOMONLY_NEWTON_H diff --git a/src/npair_half_bin_newtoff.h b/src/npair_half_bin_newtoff.h index ba10094917..9a26c10770 100644 --- a/src/npair_half_bin_newtoff.h +++ b/src/npair_half_bin_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newtoff, NPairHalfBinNewtoff, - NP_HALF | NP_BIN | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_HALF | NP_BIN | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTOFF_H diff --git a/src/npair_half_bin_newtoff_ghost.h b/src/npair_half_bin_newtoff_ghost.h index b0b1e2dd58..1923bf0db7 100644 --- a/src/npair_half_bin_newtoff_ghost.h +++ b/src/npair_half_bin_newtoff_ghost.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newtoff/ghost, NPairHalfBinNewtoffGhost, - NP_HALF | NP_BIN | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI) - + NP_HALF | NP_BIN | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTOFF_GHOST_H diff --git a/src/npair_half_bin_newton.h b/src/npair_half_bin_newton.h index b1bec64e6b..87ea216b32 100644 --- a/src/npair_half_bin_newton.h +++ b/src/npair_half_bin_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newton, NPairHalfBinNewton, - NP_HALF | NP_BIN | NP_MOLONLY | NP_NEWTON | NP_ORTHO) - + NP_HALF | NP_BIN | NP_MOLONLY | NP_NEWTON | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTON_H diff --git a/src/npair_half_bin_newton_tri.h b/src/npair_half_bin_newton_tri.h index f1fe9a47f7..daf202fd20 100644 --- a/src/npair_half_bin_newton_tri.h +++ b/src/npair_half_bin_newton_tri.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/bin/newton/tri, NPairHalfBinNewtonTri, - NP_HALF | NP_BIN | NP_NEWTON | NP_TRI) - + NP_HALF | NP_BIN | NP_NEWTON | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_BIN_NEWTON_TRI_H diff --git a/src/npair_half_multi_newtoff.h b/src/npair_half_multi_newtoff.h index 9341e69fb4..96065ed3f4 100644 --- a/src/npair_half_multi_newtoff.h +++ b/src/npair_half_multi_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/multi/newtoff, NPairHalfMultiNewtoff, - NP_HALF | NP_MULTI | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_HALF | NP_MULTI | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_MULTI_NEWTOFF_H diff --git a/src/npair_half_multi_newton.h b/src/npair_half_multi_newton.h index 3186781357..cd59af792f 100644 --- a/src/npair_half_multi_newton.h +++ b/src/npair_half_multi_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/multi/newton, NPairHalfMultiNewton, - NP_HALF | NP_MULTI | NP_NEWTON | NP_ORTHO) - + NP_HALF | NP_MULTI | NP_NEWTON | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_MULTI_NEWTON_H diff --git a/src/npair_half_multi_newton_tri.h b/src/npair_half_multi_newton_tri.h index d0967af231..3d4d3161a1 100644 --- a/src/npair_half_multi_newton_tri.h +++ b/src/npair_half_multi_newton_tri.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/multi/newton/tri, NPairHalfMultiNewtonTri, - NP_HALF | NP_MULTI | NP_NEWTON | NP_TRI) - + NP_HALF | NP_MULTI | NP_NEWTON | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_MULTI_NEWTON_TRI_H diff --git a/src/npair_half_nsq_newtoff.h b/src/npair_half_nsq_newtoff.h index 09d177c503..4c5d3e4151 100644 --- a/src/npair_half_nsq_newtoff.h +++ b/src/npair_half_nsq_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/nsq/newtoff, NPairHalfNsqNewtoff, - NP_HALF | NP_NSQ | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_HALF | NP_NSQ | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_NSQ_NEWTOFF_H diff --git a/src/npair_half_nsq_newtoff_ghost.h b/src/npair_half_nsq_newtoff_ghost.h index 2ccf23e586..9d49bd6a5a 100644 --- a/src/npair_half_nsq_newtoff_ghost.h +++ b/src/npair_half_nsq_newtoff_ghost.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/nsq/newtoff/ghost, NPairHalfNsqNewtoffGhost, - NP_HALF | NP_NSQ | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI) - + NP_HALF | NP_NSQ | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_NSQ_NEWTOFF_GHOST_H diff --git a/src/npair_half_nsq_newton.h b/src/npair_half_nsq_newton.h index 82a786b91e..bf832c4fda 100644 --- a/src/npair_half_nsq_newton.h +++ b/src/npair_half_nsq_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/nsq/newton, NPairHalfNsqNewton, - NP_HALF | NP_NSQ | NP_NEWTON | NP_ORTHO | NP_TRI) - + NP_HALF | NP_NSQ | NP_NEWTON | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_NSQ_NEWTON_H diff --git a/src/npair_half_respa_bin_newtoff.h b/src/npair_half_respa_bin_newtoff.h index afa528ec93..cbc4b454df 100644 --- a/src/npair_half_respa_bin_newtoff.h +++ b/src/npair_half_respa_bin_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/respa/bin/newtoff, NPairHalfRespaBinNewtoff, - NP_HALF | NP_RESPA | NP_BIN | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_HALF | NP_RESPA | NP_BIN | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_RESPA_BIN_NEWTOFF_H diff --git a/src/npair_half_respa_bin_newton.h b/src/npair_half_respa_bin_newton.h index 43550d5ad6..e6b5915b93 100644 --- a/src/npair_half_respa_bin_newton.h +++ b/src/npair_half_respa_bin_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/respa/bin/newton, NPairHalfRespaBinNewton, - NP_HALF | NP_RESPA | NP_BIN | NP_NEWTON | NP_ORTHO) - + NP_HALF | NP_RESPA | NP_BIN | NP_NEWTON | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_RESPA_BIN_NEWTON_H diff --git a/src/npair_half_respa_bin_newton_tri.h b/src/npair_half_respa_bin_newton_tri.h index 0a1c6ec48e..5c403e75ab 100644 --- a/src/npair_half_respa_bin_newton_tri.h +++ b/src/npair_half_respa_bin_newton_tri.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/respa/bin/newton/tri, NPairHalfRespaBinNewtonTri, - NP_HALF | NP_RESPA | NP_BIN | NP_NEWTON | NP_TRI) - + NP_HALF | NP_RESPA | NP_BIN | NP_NEWTON | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_RESPA_BIN_NEWTON_TRI_H diff --git a/src/npair_half_respa_nsq_newtoff.h b/src/npair_half_respa_nsq_newtoff.h index b8667d0e8b..3edced1280 100644 --- a/src/npair_half_respa_nsq_newtoff.h +++ b/src/npair_half_respa_nsq_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/respa/nsq/newtoff, NPairHalfRespaNsqNewtoff, - NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_RESPA_NSQ_NEWTOFF_H diff --git a/src/npair_half_respa_nsq_newton.h b/src/npair_half_respa_nsq_newton.h index 80d038b565..1f554808fc 100644 --- a/src/npair_half_respa_nsq_newton.h +++ b/src/npair_half_respa_nsq_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/respa/nsq/newton, NPairHalfRespaNsqNewton, - NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTON | NP_ORTHO) - + NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTON | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_RESPA_NSQ_NEWTON_H diff --git a/src/npair_half_size_bin_newtoff.h b/src/npair_half_size_bin_newtoff.h index 02d021c4f8..0ed9ab2e28 100644 --- a/src/npair_half_size_bin_newtoff.h +++ b/src/npair_half_size_bin_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/bin/newtoff, NPairHalfSizeBinNewtoff, - NP_HALF | NP_SIZE | NP_BIN | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_HALF | NP_SIZE | NP_BIN | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_BIN_NEWTOFF_H diff --git a/src/npair_half_size_bin_newton.h b/src/npair_half_size_bin_newton.h index 641cb90d39..010ee26bac 100644 --- a/src/npair_half_size_bin_newton.h +++ b/src/npair_half_size_bin_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/bin/newton, NPairHalfSizeBinNewton, - NP_HALF | NP_SIZE | NP_BIN | NP_NEWTON | NP_ORTHO) - + NP_HALF | NP_SIZE | NP_BIN | NP_NEWTON | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_BIN_NEWTON_H diff --git a/src/npair_half_size_bin_newton_tri.h b/src/npair_half_size_bin_newton_tri.h index e4203f5322..648f2be1b1 100644 --- a/src/npair_half_size_bin_newton_tri.h +++ b/src/npair_half_size_bin_newton_tri.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/bin/newton/tri, NPairHalfSizeBinNewtonTri, - NP_HALF | NP_SIZE | NP_BIN | NP_NEWTON | NP_TRI) - + NP_HALF | NP_SIZE | NP_BIN | NP_NEWTON | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_BIN_NEWTON_TRI_H diff --git a/src/npair_half_size_multi_newtoff.h b/src/npair_half_size_multi_newtoff.h index e8df7f1a1a..afa3b5be88 100644 --- a/src/npair_half_size_multi_newtoff.h +++ b/src/npair_half_size_multi_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/multi/newtoff, NPairHalfSizeMultiNewtoff, - NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTOFF_H diff --git a/src/npair_half_size_multi_newton.h b/src/npair_half_size_multi_newton.h index 2bae728057..a53c8f5959 100644 --- a/src/npair_half_size_multi_newton.h +++ b/src/npair_half_size_multi_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/multi/newton, NPairHalfSizeMultiNewton, - NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_ORTHO) - + NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_ORTHO); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_H diff --git a/src/npair_half_size_multi_newton_tri.h b/src/npair_half_size_multi_newton_tri.h index 6d9be4955b..5eefd0fcff 100644 --- a/src/npair_half_size_multi_newton_tri.h +++ b/src/npair_half_size_multi_newton_tri.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/multi/newton/tri, NPairHalfSizeMultiNewtonTri, - NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_TRI) - + NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTON_TRI_H diff --git a/src/npair_half_size_nsq_newtoff.h b/src/npair_half_size_nsq_newtoff.h index 1c94c2d22a..3f064e848f 100644 --- a/src/npair_half_size_nsq_newtoff.h +++ b/src/npair_half_size_nsq_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/nsq/newtoff, NPairHalfSizeNsqNewtoff, - NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_NSQ_NEWTOFF_H diff --git a/src/npair_half_size_nsq_newton.h b/src/npair_half_size_nsq_newton.h index 87869d976b..cfa9d8bae3 100644 --- a/src/npair_half_size_nsq_newton.h +++ b/src/npair_half_size_nsq_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(half/size/nsq/newton, NPairHalfSizeNsqNewton, - NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTON | NP_ORTHO | NP_TRI) - + NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTON | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_HALF_SIZE_NSQ_NEWTON_H diff --git a/src/npair_halffull_newtoff.h b/src/npair_halffull_newtoff.h index ec1d2dcdcc..6ba513d2f1 100644 --- a/src/npair_halffull_newtoff.h +++ b/src/npair_halffull_newtoff.h @@ -12,27 +12,27 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(halffull/newtoff, NPairHalffullNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF | - NP_ORTHO | NP_TRI) + NP_ORTHO | NP_TRI); NPairStyle(halffull/newtoff/skip, NPairHalffullNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP) + NP_ORTHO | NP_TRI | NP_SKIP); NPairStyle(halffull/newtoff/ghost, NPairHalffullNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF | - NP_ORTHO | NP_TRI | NP_GHOST) + NP_ORTHO | NP_TRI | NP_GHOST); NPairStyle(halffull/newtoff/skip/ghost, NPairHalffullNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST) - + NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST); +// clang-format on #else #ifndef LMP_NPAIR_HALFFULL_NEWTOFF_H diff --git a/src/npair_halffull_newton.h b/src/npair_halffull_newton.h index 7470d5491d..67eb884320 100644 --- a/src/npair_halffull_newton.h +++ b/src/npair_halffull_newton.h @@ -12,17 +12,17 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(halffull/newton, NPairHalffullNewton, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI) + NP_ORTHO | NP_TRI); NPairStyle(halffull/newton/skip, NPairHalffullNewton, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_ORTHO | NP_TRI | NP_SKIP) - + NP_ORTHO | NP_TRI | NP_SKIP); +// clang-format on #else #ifndef LMP_NPAIR_HALFFULL_NEWTON_H diff --git a/src/npair_skip.h b/src/npair_skip.h index 6e81286646..fc213a67ef 100644 --- a/src/npair_skip.h +++ b/src/npair_skip.h @@ -12,19 +12,19 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(skip, NPairSkip, NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); NPairStyle(skip/ghost, NPairSkip, NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST); +// clang-format on #else #ifndef LMP_NPAIR_SKIP_H diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h index 2b04f2b0ee..5f8324b0ff 100644 --- a/src/npair_skip_respa.h +++ b/src/npair_skip_respa.h @@ -12,13 +12,13 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(skip/half/respa, NPairSkipRespa, NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_SKIP_RESPA_H diff --git a/src/npair_skip_size.h b/src/npair_skip_size.h index 61eab9ba4f..9c9ebbaf2c 100644 --- a/src/npair_skip_size.h +++ b/src/npair_skip_size.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(skip/half/size, NPairSkipSize, NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_SKIP_SIZE_H diff --git a/src/npair_skip_size_off2on.h b/src/npair_skip_size_off2on.h index 4e9649496f..62088fb56c 100644 --- a/src/npair_skip_size_off2on.h +++ b/src/npair_skip_size_off2on.h @@ -12,13 +12,13 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(skip/size/off2on, NPairSkipSizeOff2on, NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | - NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI) - + NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_SKIP_SIZE_OFF2ON_H diff --git a/src/npair_skip_size_off2on_oneside.h b/src/npair_skip_size_off2on_oneside.h index 1b83a97aa1..37c51561b1 100644 --- a/src/npair_skip_size_off2on_oneside.h +++ b/src/npair_skip_size_off2on_oneside.h @@ -12,13 +12,13 @@ ------------------------------------------------------------------------- */ #ifdef NPAIR_CLASS - +// clang-format off NPairStyle(skip/size/off2on/oneside, NPairSkipSizeOff2onOneside, NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI) - + NP_ORTHO | NP_TRI); +// clang-format on #else #ifndef LMP_NPAIR_SKIP_SIZE_OFF2ON_ONESIDE_H diff --git a/src/nstencil_full_bin_2d.h b/src/nstencil_full_bin_2d.h index 25fe7a450e..c670326cb1 100644 --- a/src/nstencil_full_bin_2d.h +++ b/src/nstencil_full_bin_2d.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(full/bin/2d, NStencilFullBin2d, NS_FULL | NS_BIN | NS_2D | - NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_FULL_BIN_2D_H diff --git a/src/nstencil_full_bin_3d.h b/src/nstencil_full_bin_3d.h index 674333fc29..a74dd5d319 100644 --- a/src/nstencil_full_bin_3d.h +++ b/src/nstencil_full_bin_3d.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(full/bin/3d, NStencilFullBin3d, NS_FULL | NS_BIN | NS_3D | - NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_FULL_BIN_3D_H diff --git a/src/nstencil_full_ghost_bin_2d.h b/src/nstencil_full_ghost_bin_2d.h index 6f6289d0a4..cf08b0bc97 100644 --- a/src/nstencil_full_ghost_bin_2d.h +++ b/src/nstencil_full_ghost_bin_2d.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(full/ghost/bin/2d, NStencilFullGhostBin2d, NS_FULL | NS_GHOST | NS_BIN | NS_2D | - NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_FULL_GHOST_BIN_2D_H diff --git a/src/nstencil_full_ghost_bin_3d.h b/src/nstencil_full_ghost_bin_3d.h index 493c4f7c51..2c417050a8 100644 --- a/src/nstencil_full_ghost_bin_3d.h +++ b/src/nstencil_full_ghost_bin_3d.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(full/ghost/bin/3d, NStencilFullGhostBin3d, NS_FULL | NS_GHOST | NS_BIN | NS_3D | - NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_FULL_GHOST_BIN_3D_H diff --git a/src/nstencil_full_multi_2d.h b/src/nstencil_full_multi_2d.h index 4bef4f6349..eb698ba26d 100644 --- a/src/nstencil_full_multi_2d.h +++ b/src/nstencil_full_multi_2d.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(full/multi/2d, NStencilFullMulti2d, NS_FULL | NS_MULTI | NS_2D | - NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_FULL_MULTI_2D_H diff --git a/src/nstencil_full_multi_3d.h b/src/nstencil_full_multi_3d.h index 520e33389a..50e0bdb90a 100644 --- a/src/nstencil_full_multi_3d.h +++ b/src/nstencil_full_multi_3d.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(full/multi/3d, NStencilFullMulti3d, NS_FULL | NS_MULTI | NS_3D | - NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_NEWTON | NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_FULL_MULTI_3D_H diff --git a/src/nstencil_half_bin_2d_newtoff.h b/src/nstencil_half_bin_2d_newtoff.h index 2c05a1ecc1..fff713732e 100644 --- a/src/nstencil_half_bin_2d_newtoff.h +++ b/src/nstencil_half_bin_2d_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/bin/2d/newtoff, NStencilHalfBin2dNewtoff, - NS_HALF | NS_BIN | NS_2D | NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_HALF | NS_BIN | NS_2D | NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_BIN_2D_NEWTOFF_H diff --git a/src/nstencil_half_bin_2d_newton.h b/src/nstencil_half_bin_2d_newton.h index 4d45321281..a24433f03e 100644 --- a/src/nstencil_half_bin_2d_newton.h +++ b/src/nstencil_half_bin_2d_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/bin/2d/newton, NStencilHalfBin2dNewton, - NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_ORTHO) - + NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_ORTHO); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_BIN_2D_NEWTON_H diff --git a/src/nstencil_half_bin_2d_newton_tri.h b/src/nstencil_half_bin_2d_newton_tri.h index 2c5b13b990..e4cc4c05dd 100644 --- a/src/nstencil_half_bin_2d_newton_tri.h +++ b/src/nstencil_half_bin_2d_newton_tri.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/bin/2d/newton/tri, NStencilHalfBin2dNewtonTri, - NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_TRI) - + NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_BIN_2D_NEWTON_TRI_H diff --git a/src/nstencil_half_bin_3d_newtoff.h b/src/nstencil_half_bin_3d_newtoff.h index ea04199acd..31649c4a07 100644 --- a/src/nstencil_half_bin_3d_newtoff.h +++ b/src/nstencil_half_bin_3d_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/bin/3d/newtoff, NStencilHalfBin3dNewtoff, - NS_HALF | NS_BIN | NS_3D | NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_HALF | NS_BIN | NS_3D | NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_BIN_3D_NEWTOFF_H diff --git a/src/nstencil_half_bin_3d_newton.h b/src/nstencil_half_bin_3d_newton.h index cd854f6128..6189b34dc0 100644 --- a/src/nstencil_half_bin_3d_newton.h +++ b/src/nstencil_half_bin_3d_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/bin/3d/newton, NStencilHalfBin3dNewton, - NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_ORTHO) - + NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_ORTHO); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_BIN_3D_NEWTON_H diff --git a/src/nstencil_half_bin_3d_newton_tri.h b/src/nstencil_half_bin_3d_newton_tri.h index 9a2e7a31e0..9c273924d7 100644 --- a/src/nstencil_half_bin_3d_newton_tri.h +++ b/src/nstencil_half_bin_3d_newton_tri.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/bin/3d/newton/tri, NStencilHalfBin3dNewtonTri, - NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_TRI) - + NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_BIN_3D_NEWTON_TRI_H diff --git a/src/nstencil_half_ghost_bin_2d_newtoff.h b/src/nstencil_half_ghost_bin_2d_newtoff.h index 37aee019ba..e2e1bdd521 100644 --- a/src/nstencil_half_ghost_bin_2d_newtoff.h +++ b/src/nstencil_half_ghost_bin_2d_newtoff.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/ghost/bin/2d/newtoff, NStencilHalfGhostBin2dNewtoff, NS_HALF | NS_GHOST | NS_BIN | NS_2D | - NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_GHOST_BIN_2D_NEWTOFF_H diff --git a/src/nstencil_half_ghost_bin_3d_newtoff.h b/src/nstencil_half_ghost_bin_3d_newtoff.h index b22d397290..de59eda987 100644 --- a/src/nstencil_half_ghost_bin_3d_newtoff.h +++ b/src/nstencil_half_ghost_bin_3d_newtoff.h @@ -12,12 +12,12 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/ghost/bin/3d/newtoff, NStencilHalfGhostBin3dNewtoff, NS_HALF | NS_GHOST | NS_BIN | NS_3D | - NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_GHOST_BIN_3D_NEWTOFF_H diff --git a/src/nstencil_half_multi_2d_newtoff.h b/src/nstencil_half_multi_2d_newtoff.h index bba992725e..58aa31aac8 100644 --- a/src/nstencil_half_multi_2d_newtoff.h +++ b/src/nstencil_half_multi_2d_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/multi/2d/newtoff, NStencilHalfMulti2dNewtoff, - NS_HALF | NS_MULTI | NS_2D | NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_HALF | NS_MULTI | NS_2D | NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_MULTI_2D_NEWTOFF_H diff --git a/src/nstencil_half_multi_2d_newton.h b/src/nstencil_half_multi_2d_newton.h index 4cba552cf3..7a667ef0ad 100644 --- a/src/nstencil_half_multi_2d_newton.h +++ b/src/nstencil_half_multi_2d_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/multi/2d/newton, NStencilHalfMulti2dNewton, - NS_HALF | NS_MULTI | NS_2D | NS_NEWTON | NS_ORTHO) - + NS_HALF | NS_MULTI | NS_2D | NS_NEWTON | NS_ORTHO); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_MULTI_2D_NEWTON_H diff --git a/src/nstencil_half_multi_2d_newton_tri.h b/src/nstencil_half_multi_2d_newton_tri.h index e129704ae8..04d3fc780f 100644 --- a/src/nstencil_half_multi_2d_newton_tri.h +++ b/src/nstencil_half_multi_2d_newton_tri.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/multi/2d/newton/tri, NStencilHalfMulti2dNewtonTri, - NS_HALF | NS_MULTI | NS_2D | NS_NEWTON | NS_TRI) - + NS_HALF | NS_MULTI | NS_2D | NS_NEWTON | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_MULTI_2D_NEWTON_TRI_H diff --git a/src/nstencil_half_multi_3d_newtoff.h b/src/nstencil_half_multi_3d_newtoff.h index 64c42f4e7a..a644ad4df3 100644 --- a/src/nstencil_half_multi_3d_newtoff.h +++ b/src/nstencil_half_multi_3d_newtoff.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/multi/3d/newtoff, NStencilHalfMulti3dNewtoff, - NS_HALF | NS_MULTI | NS_3D | NS_NEWTOFF | NS_ORTHO | NS_TRI) - + NS_HALF | NS_MULTI | NS_3D | NS_NEWTOFF | NS_ORTHO | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_MULTI_3D_NEWTOFF_H diff --git a/src/nstencil_half_multi_3d_newton.h b/src/nstencil_half_multi_3d_newton.h index 32642ca8ab..50a5b4004c 100644 --- a/src/nstencil_half_multi_3d_newton.h +++ b/src/nstencil_half_multi_3d_newton.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/multi/3d/newton, NStencilHalfMulti3dNewton, - NS_HALF | NS_MULTI | NS_3D | NS_NEWTON | NS_ORTHO) - + NS_HALF | NS_MULTI | NS_3D | NS_NEWTON | NS_ORTHO); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_MULTI_3D_NEWTON_H diff --git a/src/nstencil_half_multi_3d_newton_tri.h b/src/nstencil_half_multi_3d_newton_tri.h index fb8a957ce9..e816316ec0 100644 --- a/src/nstencil_half_multi_3d_newton_tri.h +++ b/src/nstencil_half_multi_3d_newton_tri.h @@ -12,11 +12,11 @@ ------------------------------------------------------------------------- */ #ifdef NSTENCIL_CLASS - +// clang-format off NStencilStyle(half/multi/3d/newton/tri, NStencilHalfMulti3dNewtonTri, - NS_HALF | NS_MULTI | NS_3D | NS_NEWTON | NS_TRI) - + NS_HALF | NS_MULTI | NS_3D | NS_NEWTON | NS_TRI); +// clang-format on #else #ifndef LMP_NSTENCIL_HALF_MULTI_3D_NEWTON_TRI_H From b19a4aeb223b8897fb9eb84e8002018a2606e1c9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 30 Apr 2021 15:51:50 -0400 Subject: [PATCH 005/125] fix up include files in USER-PTM package --- src/USER-PTM/compute_ptm_atom.cpp | 2 ++ src/USER-PTM/ptm_alt_templates.h | 3 ++- src/USER-PTM/ptm_initialize_data.h | 8 +++----- src/USER-PTM/ptm_structure_matcher.h | 2 +- 4 files changed, 8 insertions(+), 7 deletions(-) diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp index 95f1cf5ad9..11c2593870 100644 --- a/src/USER-PTM/compute_ptm_atom.cpp +++ b/src/USER-PTM/compute_ptm_atom.cpp @@ -36,7 +36,9 @@ under #include #include +#include "ptm_constants.h" #include "ptm_functions.h" +#include "ptm_initialize_data.h" #define NUM_COLUMNS 7 #define PTM_LAMMPS_UNKNOWN -1 diff --git a/src/USER-PTM/ptm_alt_templates.h b/src/USER-PTM/ptm_alt_templates.h index 6a348315bf..0aeac00beb 100644 --- a/src/USER-PTM/ptm_alt_templates.h +++ b/src/USER-PTM/ptm_alt_templates.h @@ -10,8 +10,9 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #ifndef PTM_ALT_TEMPLATES_H #define PTM_ALT_TEMPLATES_H -#include +#include "ptm_constants.h" +#include const double ptm_template_hcp_alt1[PTM_NUM_POINTS_HCP][3] = { { 0, 0, 0 }, diff --git a/src/USER-PTM/ptm_initialize_data.h b/src/USER-PTM/ptm_initialize_data.h index dd1cddd9f2..fcb0e91866 100644 --- a/src/USER-PTM/ptm_initialize_data.h +++ b/src/USER-PTM/ptm_initialize_data.h @@ -10,13 +10,11 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #ifndef PTM_INITIALIZE_DATA_H #define PTM_INITIALIZE_DATA_H - -#include "ptm_graph_data.h" +#include "ptm_alt_templates.h" +#include "ptm_constants.h" #include "ptm_deformation_gradient.h" #include "ptm_fundamental_mappings.h" -#include "ptm_alt_templates.h" -#include - +#include "ptm_graph_data.h" namespace ptm { diff --git a/src/USER-PTM/ptm_structure_matcher.h b/src/USER-PTM/ptm_structure_matcher.h index 63bc5ed1fe..0196ea107b 100644 --- a/src/USER-PTM/ptm_structure_matcher.h +++ b/src/USER-PTM/ptm_structure_matcher.h @@ -10,9 +10,9 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #ifndef PTM_STRUCTURE_MATCHER_H #define PTM_STRUCTURE_MATCHER_H -#include "ptm_initialize_data.h" #include "ptm_constants.h" #include "ptm_convex_hull_incremental.h" +#include "ptm_initialize_data.h" namespace ptm { From 97cd87a1984b59505cea38d7708d4a844d0dca5e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 5 May 2021 22:20:54 -0400 Subject: [PATCH 006/125] include clang-format configuration file --- src/.clang-format | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 src/.clang-format diff --git a/src/.clang-format b/src/.clang-format new file mode 100644 index 0000000000..6c4e83a112 --- /dev/null +++ b/src/.clang-format @@ -0,0 +1,32 @@ +--- +Language: Cpp +BasedOnStyle: LLVM +AccessModifierOffset: -1 +AlignConsecutiveAssignments: false +AlignConsecutiveDeclarations: false +AlignEscapedNewlines: Left +AlignOperands: false +AllowShortBlocksOnASingleLine: true +AllowShortFunctionsOnASingleLine: Inline +AllowShortIfStatementsOnASingleLine: WithoutElse +AllowShortLambdasOnASingleLine: None +AllowShortLoopsOnASingleLine: true +BraceWrapping: + AfterFunction: true +BreakBeforeBraces: Custom +BreakConstructorInitializers: AfterColon +BreakInheritanceList: AfterColon +ColumnLimit: 80 +IndentCaseLabels: true +IndentWidth: 2 +NamespaceIndentation: Inner +ObjCBlockIndentWidth: 2 +PenaltyBreakAssignment: 4 +ReflowComments: false +SpaceAfterCStyleCast: true +SpacesBeforeTrailingComments: 4 +SpacesInContainerLiterals: false +Standard: Cpp11 +TabWidth: 2 +UseTab: Never +... From 9e4c618d30815e38c2099d329d726dcf8669a971 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 5 May 2021 23:46:26 -0400 Subject: [PATCH 007/125] add clang-format support for fastdep tool --- src/DEPEND/.clang-format | 31 +++++++ src/DEPEND/fastdep.c | 174 +++++++++++++++++++-------------------- 2 files changed, 115 insertions(+), 90 deletions(-) create mode 100644 src/DEPEND/.clang-format diff --git a/src/DEPEND/.clang-format b/src/DEPEND/.clang-format new file mode 100644 index 0000000000..f5574832df --- /dev/null +++ b/src/DEPEND/.clang-format @@ -0,0 +1,31 @@ +--- +BasedOnStyle: LLVM +AccessModifierOffset: -1 +AlignConsecutiveAssignments: false +AlignConsecutiveDeclarations: false +AlignEscapedNewlines: Left +AlignOperands: false +AllowShortBlocksOnASingleLine: true +AllowShortFunctionsOnASingleLine: Inline +AllowShortIfStatementsOnASingleLine: WithoutElse +AllowShortLambdasOnASingleLine: None +AllowShortLoopsOnASingleLine: true +BraceWrapping: + AfterFunction: true +BreakBeforeBraces: Custom +BreakConstructorInitializers: AfterColon +BreakInheritanceList: AfterColon +ColumnLimit: 80 +IndentCaseLabels: true +IndentWidth: 4 +NamespaceIndentation: Inner +ObjCBlockIndentWidth: 2 +PenaltyBreakAssignment: 4 +ReflowComments: false +SpaceAfterCStyleCast: false +SpacesBeforeTrailingComments: 4 +SpacesInContainerLiterals: false +Standard: Cpp11 +TabWidth: 2 +UseTab: Never +... diff --git a/src/DEPEND/fastdep.c b/src/DEPEND/fastdep.c index 3a6d3a0173..e235ef98cf 100644 --- a/src/DEPEND/fastdep.c +++ b/src/DEPEND/fastdep.c @@ -28,16 +28,16 @@ */ #include -#include #include -#include +#include #include +#include const char version[] = "2.1"; /* store list of accepted extensions for object targets */ -static const char *extensions[] = { ".cpp", ".c", ".cu" }; -static const int numextensions = sizeof(extensions)/sizeof(const char *); +static const char *extensions[] = {".cpp", ".c", ".cu"}; +static const int numextensions = sizeof(extensions) / sizeof(const char *); /* strdup() is not part of ANSI C. provide a replacement for portability */ static char *my_strdup(const char *src) @@ -47,8 +47,8 @@ static char *my_strdup(const char *src) if (src == NULL) return NULL; len = strlen(src); - ptr = (char *)malloc(len+1); - if (ptr) memcpy(ptr,src,len+1); + ptr = (char *)malloc(len + 1); + if (ptr) memcpy(ptr, src, len + 1); return ptr; } @@ -60,8 +60,7 @@ static char *my_strdup(const char *src) char *trim_path(char *path) { int last = strlen(path) - 1; - while ((path[last] == '/') || (path[last] == '\\')) - --last; + while ((path[last] == '/') || (path[last] == '\\')) --last; path[++last] = '\0'; return path; } @@ -73,13 +72,13 @@ int file_exists(const char *path) struct _stat s; if (path == NULL) return 0; - if (_stat(path,&s) != 0) return 0; + if (_stat(path, &s) != 0) return 0; return 1; #else struct stat s; if (path == NULL) return 0; - if (stat(path,&s) != 0) return 0; + if (stat(path, &s) != 0) return 0; return 1; #endif } @@ -87,14 +86,14 @@ int file_exists(const char *path) /* simple integer square root */ static int isqrt(int n) { - int b = 0; + int b = 0; - while(n >= 0) { - n = n - b; - b = b + 1; - n = n - b; - } - return b - 1; + while (n >= 0) { + n = n - b; + b = b + 1; + n = n - b; + } + return b - 1; } /* determine next available prime number */ @@ -105,10 +104,10 @@ static int next_prime(const int num) /* nprime has to be larger than num and odd */ nprime = num + (num & 1) + 1; /* there is always a prime between n and 2n */ - while (nprime < 2*num) { + while (nprime < 2 * num) { /* brute force division test on odd factors up to sqrt(nprime) */ - root = isqrt(nprime)+1; - for (factor = 3; factor < root; factor +=2) { + root = isqrt(nprime) + 1; + for (factor = 3; factor < root; factor += 2) { if (nprime % factor == 0) break; } /* if the loop didn't exit early, we have found a prime */ @@ -216,7 +215,7 @@ static void llist_append(llist_t *ll, const char *key) if ((ll == NULL) || (key == NULL)) return; ll->tail->key = my_strdup(key); - ll->count ++; + ll->count++; tmp = (llnode_t *)malloc(sizeof(llnode_t)); tmp->key = NULL; tmp->next = NULL; @@ -237,19 +236,18 @@ static void llist_print(llist_t *ll) tmp = ll->head; if (tmp->next) { - fputs(tmp->key,stdout); + fputs(tmp->key, stdout); tmp = tmp->next; } while (tmp->next) { - fputc(':',stdout); - fputs(tmp->key,stdout); + fputc(':', stdout); + fputs(tmp->key, stdout); tmp = tmp->next; } - fputc('\n',stdout); + fputc('\n', stdout); } - /************************************************************************ * set functions ************************************************************************/ @@ -260,8 +258,8 @@ static set_t *set_init(int num) set_t *s = (set_t *)malloc(sizeof(set_t)); s->nbuckets = next_prime(num); - s->buckets = malloc(s->nbuckets*sizeof(llnode_t)); - memset(s->buckets,0,s->nbuckets*sizeof(llnode_t)); + s->buckets = malloc(s->nbuckets * sizeof(llnode_t)); + memset(s->buckets, 0, s->nbuckets * sizeof(llnode_t)); s->count = 0; return s; @@ -299,10 +297,10 @@ static void set_add(set_t *s, const char *key) idx = hash_func(key) % s->nbuckets; tmp = s->buckets + idx; while (tmp->next != NULL) { - if (strcmp(tmp->key,key) == 0) return; + if (strcmp(tmp->key, key) == 0) return; tmp = tmp->next; } - s->count ++; + s->count++; tmp->key = my_strdup(key); tmp->next = (llnode_t *)malloc(sizeof(llnode_t)); tmp = tmp->next; @@ -321,7 +319,7 @@ static int set_find(set_t *s, const char *key) idx = hash_func(key) % s->nbuckets; tmp = s->buckets + idx; while (tmp->next != NULL) { - if (strcmp(tmp->key,key) == 0) return 1; + if (strcmp(tmp->key, key) == 0) return 1; tmp = tmp->next; } return 0; @@ -344,8 +342,8 @@ static map_t *map_init(int num) if (!m) return NULL; m->nbuckets = next_prime(num); - m->buckets = malloc(m->nbuckets*sizeof(mapnode_t)); - memset(m->buckets,0,m->nbuckets*sizeof(mapnode_t)); + m->buckets = malloc(m->nbuckets * sizeof(mapnode_t)); + memset(m->buckets, 0, m->nbuckets * sizeof(mapnode_t)); m->count = 0; return m; @@ -385,13 +383,13 @@ static void map_add(map_t *m, const char *key, const char *val) idx = hash_func(key) % m->nbuckets; tmp = m->buckets + idx; while (tmp->next != NULL) { - if (strcmp(tmp->key,key) == 0) break; + if (strcmp(tmp->key, key) == 0) break; tmp = tmp->next; } /* add new entry to map */ if (tmp->next == NULL) { - m->count ++; + m->count++; tmp->key = my_strdup(key); tmp->val = set_init(50); /* XXX: chosen arbitrarily */ tmp->next = (mapnode_t *)malloc(sizeof(mapnode_t)); @@ -399,7 +397,7 @@ static void map_add(map_t *m, const char *key, const char *val) tmp->next->val = NULL; tmp->next->next = NULL; } - set_add(tmp->val,val); + set_add(tmp->val, val); } /* return an entry in the map */ @@ -413,7 +411,7 @@ static set_t *map_find(map_t *m, const char *key) idx = hash_func(key) % m->nbuckets; tmp = m->buckets + idx; while (tmp->next != NULL) { - if (strcmp(tmp->key,key) == 0) return tmp->val; + if (strcmp(tmp->key, key) == 0) return tmp->val; tmp = tmp->next; } return NULL; @@ -459,11 +457,11 @@ static void make_path(const char *file, llist_t *paths, char *buffer) /************************************************************************/ static void find_includes(llnode_t *head, llist_t *todo, llist_t *paths, - set_t *incl, map_t *deps) + set_t *incl, map_t *deps) { FILE *fp; llnode_t *tmp; - char *buffer,*full,*ptr,*end; + char *buffer, *full, *ptr, *end; const char *file; buffer = (char *)malloc(4096); @@ -472,16 +470,16 @@ static void find_includes(llnode_t *head, llist_t *todo, llist_t *paths, tmp = head; while (tmp->next != NULL) { file = tmp->key; - fp = fopen(file,"r"); + fp = fopen(file, "r"); if (fp == NULL) { perror("Cannot read source"); - fprintf(stderr,"For file: %s\n",file); + fprintf(stderr, "For file: %s\n", file); exit(EXIT_FAILURE); } /* read file line by line and look for #include "..." */ while (!feof(fp) && !ferror(fp)) { - if (fgets(buffer,4096,fp) == NULL) continue; + if (fgets(buffer, 4096, fp) == NULL) continue; ptr = buffer; while (*ptr == ' ' || *ptr == '\t') ++ptr; if (*ptr != '#') continue; @@ -500,7 +498,7 @@ static void find_includes(llnode_t *head, llist_t *todo, llist_t *paths, end = ptr; while (*end != '"') { if (*end == '\0') { - fprintf(stderr,"Unmatched '\"': %s\n",buffer); + fprintf(stderr, "Unmatched '\"': %s\n", buffer); exit(EXIT_FAILURE); } ++end; @@ -508,18 +506,18 @@ static void find_includes(llnode_t *head, llist_t *todo, llist_t *paths, *end = '\0'; /* get full path to include file */ - make_path(ptr,paths,full); + make_path(ptr, paths, full); /* skip, if not found or unreadable. */ if (full[0] == '\0') continue; /* if this is a yet unknown include, add to the * todo list, if append is enabled */ - if (set_find(incl,full) == 0) { - set_add(incl,full); - llist_append(todo,full); + if (set_find(incl, full) == 0) { + set_add(incl, full); + llist_append(todo, full); } - map_add(deps,file,full); + map_add(deps, file, full); } fclose(fp); tmp = tmp->next; @@ -534,26 +532,25 @@ static void add_depend(const char *source, set_t *incl, map_t *deps) { set_t *mydeps; llnode_t *tmp; - int i,num; + int i, num; if (source == NULL) return; - mydeps = map_find(deps,source); + mydeps = map_find(deps, source); if (mydeps != NULL) { num = mydeps->nbuckets; for (i = 0; i < num; ++i) { tmp = mydeps->buckets + i; while (tmp->next != NULL) { - if (set_find(incl,tmp->key) == 0) { - set_add(incl,tmp->key); - add_depend(tmp->key,incl,deps); + if (set_find(incl, tmp->key) == 0) { + set_add(incl, tmp->key); + add_depend(tmp->key, incl, deps); } tmp = tmp->next; } } } - } /************************************************************************/ @@ -564,23 +561,23 @@ static void do_depend(llnode_t *head, map_t *deps) set_t *incl; const char *source; char *target, *ptr; - int i,num,ext; + int i, num, ext; tmp = head; while (tmp->next != NULL) { source = tmp->key; - target = strrchr(source,'/'); + target = strrchr(source, '/'); if (target == NULL) { target = my_strdup(source); } else { - target = my_strdup(target+1); + target = my_strdup(target + 1); } ext = 0; - ptr = strrchr(target,'.'); + ptr = strrchr(target, '.'); if (ptr != NULL) { for (i = 0; i < numextensions; ++i) { - if (strcmp(ptr,extensions[i]) == 0) ++ext; + if (strcmp(ptr, extensions[i]) == 0) ++ext; } if (ext > 0) { ptr[1] = 'o'; @@ -589,23 +586,23 @@ static void do_depend(llnode_t *head, map_t *deps) } if (ext > 0) { - fputs(target,stdout); - fputs(" : ",stdout); - fputs(source,stdout); + fputs(target, stdout); + fputs(" : ", stdout); + fputs(source, stdout); incl = set_init(50); - add_depend(source,incl,deps); + add_depend(source, incl, deps); num = incl->nbuckets; for (i = 0; i < num; ++i) { lnk = incl->buckets + i; while (lnk->next != NULL) { - fputc(' ',stdout); - fputs(lnk->key,stdout); + fputc(' ', stdout); + fputs(lnk->key, stdout); lnk = lnk->next; } } - fputc('\n',stdout); + fputc('\n', stdout); set_free(incl); } @@ -614,74 +611,71 @@ static void do_depend(llnode_t *head, map_t *deps) } } - - /************************************************************************/ int main(int argc, char **argv) { - llist_t *paths,*src,*todo; + llist_t *paths, *src, *todo; set_t *incl; map_t *deps; if (argc < 2) { - fprintf(stderr,"FastDep v%s for LAMMPS\n" + fprintf(stderr, + "FastDep v%s for LAMMPS\n" "Usage: %s [-I ...] -- [ ...]\n", - version,argv[0]); - fprintf(stderr,"Supported extensions: %d, %s, %s\n",numextensions, + version, argv[0]); + fprintf(stderr, "Supported extensions: %d, %s, %s\n", numextensions, extensions[0], extensions[1]); return 1; } /* hash tables for all known included files and dependencies * we guesstimate a little over 2x as many entries as sources. */ - incl = set_init(2*argc); - deps = map_init(2*argc); + incl = set_init(2 * argc); + deps = map_init(2 * argc); /* list of include search paths. prefixed by "." and "..". */ paths = llist_init(); - llist_append(paths,"."); - llist_append(paths,".."); + llist_append(paths, "."); + llist_append(paths, ".."); while (++argv, --argc > 0) { if (strncmp(*argv, "-I", 2) == 0) { if ((*argv)[2] != '\0') { - llist_append(paths,trim_path(*argv+2)); + llist_append(paths, trim_path(*argv + 2)); } else { ++argv; --argc; if (argc > 0) { - if (strcmp(*argv,"--") == 0) { + if (strcmp(*argv, "--") == 0) { break; } else { - llist_append(paths,trim_path(*argv)); + llist_append(paths, trim_path(*argv)); } } } - } else if (strcmp(*argv,"--") == 0) { + } else if (strcmp(*argv, "--") == 0) { break; } /* ignore all unrecognized arguments before '--'. */ } src = llist_init(); - while (++argv, --argc > 0) { - llist_append(src,*argv); - } + while (++argv, --argc > 0) { llist_append(src, *argv); } /* process files to look for includes */ todo = llist_init(); - find_includes(src->head,todo,paths,incl,deps); - find_includes(todo->head,todo,paths,incl,deps); + find_includes(src->head, todo, paths, incl, deps); + find_includes(todo->head, todo, paths, incl, deps); llist_free(todo); - fprintf(stdout,"# FastDep v%s for LAMMPS\n",version); - fputs("# Search path: ",stdout); + fprintf(stdout, "# FastDep v%s for LAMMPS\n", version); + fputs("# Search path: ", stdout); llist_print(paths); - fprintf(stdout,"# % 5d sources\n# % 5d includes\n# % 5d depfiles\n", - llist_size(src),set_size(incl),map_size(deps)); + fprintf(stdout, "# % 5d sources\n# % 5d includes\n# % 5d depfiles\n", + llist_size(src), set_size(incl), map_size(deps)); set_free(incl); - do_depend(src->head,deps); + do_depend(src->head, deps); llist_free(src); llist_free(paths); From 5fcd0d8b79d9058077113c584d2ad9cbf27b4107 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 5 May 2021 23:48:10 -0400 Subject: [PATCH 008/125] apply clang-format --- src/STUBS/mpi.cpp | 202 +++++++++++++++++++++++++--------------------- src/STUBS/mpi.h | 68 ++++++++-------- 2 files changed, 142 insertions(+), 128 deletions(-) diff --git a/src/STUBS/mpi.cpp b/src/STUBS/mpi.cpp index 0e87492118..94f6197e4b 100644 --- a/src/STUBS/mpi.cpp +++ b/src/STUBS/mpi.cpp @@ -13,13 +13,15 @@ /* Single-processor "stub" versions of MPI routines */ +#include "mpi.h" + +#include "../version.h" + +#include +#include #include #include -#include -#include #include -#include "mpi.h" -#include "../version.h" /* data structure for double/int */ @@ -38,7 +40,7 @@ MPI_Datatype *ptr_datatype[MAXEXTRA_DATATYPE]; int index_datatype[MAXEXTRA_DATATYPE]; int size_datatype[MAXEXTRA_DATATYPE]; -static int _mpi_is_initialized=0; +static int _mpi_is_initialized = 0; /* ---------------------------------------------------------------------- */ /* MPI Functions */ @@ -86,7 +88,7 @@ int MPI_Get_library_version(char *version, int *resultlen) if (!version || !resultlen) return MPI_ERR_ARG; len = strlen(string); - memcpy(version,string,len+1); + memcpy(version, string, len + 1); *resultlen = len; return MPI_SUCCESS; } @@ -103,7 +105,7 @@ int MPI_Get_processor_name(char *name, int *resultlen) if (!name || !resultlen) return MPI_ERR_ARG; len = strlen(host); - memcpy(name,host,len+1); + memcpy(name, host, len + 1); *resultlen = len; return MPI_SUCCESS; } @@ -175,7 +177,7 @@ double MPI_Wtime() double time; struct timeval tv; - gettimeofday(&tv,NULL); + gettimeofday(&tv, NULL); time = 1.0 * tv.tv_sec + 1.0e-6 * tv.tv_usec; return time; #endif @@ -187,14 +189,22 @@ double MPI_Wtime() static int stubtypesize(MPI_Datatype datatype) { - if (datatype == MPI_INT) return sizeof(int); - else if (datatype == MPI_FLOAT) return sizeof(float); - else if (datatype == MPI_DOUBLE) return sizeof(double); - else if (datatype == MPI_CHAR) return sizeof(char); - else if (datatype == MPI_BYTE) return sizeof(char); - else if (datatype == MPI_LONG) return sizeof(long); - else if (datatype == MPI_LONG_LONG) return sizeof(uint64_t); - else if (datatype == MPI_DOUBLE_INT) return sizeof(double_int); + if (datatype == MPI_INT) + return sizeof(int); + else if (datatype == MPI_FLOAT) + return sizeof(float); + else if (datatype == MPI_DOUBLE) + return sizeof(double); + else if (datatype == MPI_CHAR) + return sizeof(char); + else if (datatype == MPI_BYTE) + return sizeof(char); + else if (datatype == MPI_LONG) + return sizeof(long); + else if (datatype == MPI_LONG_LONG) + return sizeof(uint64_t); + else if (datatype == MPI_DOUBLE_INT) + return sizeof(double_int); else { int i; for (i = 0; i < nextra_datatype; i++) @@ -222,10 +232,10 @@ int MPI_Request_free(MPI_Request *request) /* ---------------------------------------------------------------------- */ -int MPI_Send(const void *buf, int count, MPI_Datatype datatype, - int dest, int tag, MPI_Comm comm) +int MPI_Send(const void *buf, int count, MPI_Datatype datatype, int dest, + int tag, MPI_Comm comm) { - static int callcount=0; + static int callcount = 0; if (callcount == 0) { printf("MPI Stub WARNING: Should not send message to self\n"); ++callcount; @@ -235,10 +245,10 @@ int MPI_Send(const void *buf, int count, MPI_Datatype datatype, /* ---------------------------------------------------------------------- */ -int MPI_Isend(const void *buf, int count, MPI_Datatype datatype, - int source, int tag, MPI_Comm comm, MPI_Request *request) +int MPI_Isend(const void *buf, int count, MPI_Datatype datatype, int source, + int tag, MPI_Comm comm, MPI_Request *request) { - static int callcount=0; + static int callcount = 0; if (callcount == 0) { printf("MPI Stub WARNING: Should not send message to self\n"); ++callcount; @@ -248,10 +258,10 @@ int MPI_Isend(const void *buf, int count, MPI_Datatype datatype, /* ---------------------------------------------------------------------- */ -int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype, - int dest, int tag, MPI_Comm comm) +int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype, int dest, + int tag, MPI_Comm comm) { - static int callcount=0; + static int callcount = 0; if (callcount == 0) { printf("MPI Stub WARNING: Should not rsend message to self\n"); ++callcount; @@ -261,10 +271,10 @@ int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype, /* ---------------------------------------------------------------------- */ -int MPI_Recv(void *buf, int count, MPI_Datatype datatype, - int source, int tag, MPI_Comm comm, MPI_Status *status) +int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int source, int tag, + MPI_Comm comm, MPI_Status *status) { - static int callcount=0; + static int callcount = 0; if (callcount == 0) { printf("MPI Stub WARNING: Should not recv message from self\n"); ++callcount; @@ -274,10 +284,10 @@ int MPI_Recv(void *buf, int count, MPI_Datatype datatype, /* ---------------------------------------------------------------------- */ -int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, - int source, int tag, MPI_Comm comm, MPI_Request *request) +int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int source, int tag, + MPI_Comm comm, MPI_Request *request) { - static int callcount=0; + static int callcount = 0; if (callcount == 0) { printf("MPI Stub WARNING: Should not recv message from self\n"); ++callcount; @@ -289,7 +299,7 @@ int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int MPI_Wait(MPI_Request *request, MPI_Status *status) { - static int callcount=0; + static int callcount = 0; if (callcount == 0) { printf("MPI Stub WARNING: Should not wait on message from self\n"); ++callcount; @@ -301,7 +311,7 @@ int MPI_Wait(MPI_Request *request, MPI_Status *status) int MPI_Waitall(int n, MPI_Request *request, MPI_Status *status) { - static int callcount=0; + static int callcount = 0; if (callcount == 0) { printf("MPI Stub WARNING: Should not wait on message from self\n"); ++callcount; @@ -311,10 +321,9 @@ int MPI_Waitall(int n, MPI_Request *request, MPI_Status *status) /* ---------------------------------------------------------------------- */ -int MPI_Waitany(int count, MPI_Request *request, int *index, - MPI_Status *status) +int MPI_Waitany(int count, MPI_Request *request, int *index, MPI_Status *status) { - static int callcount=0; + static int callcount = 0; if (callcount == 0) { printf("MPI Stub WARNING: Should not wait on message from self\n"); ++callcount; @@ -324,12 +333,11 @@ int MPI_Waitany(int count, MPI_Request *request, int *index, /* ---------------------------------------------------------------------- */ -int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype, - int dest, int stag, void *rbuf, int rcount, - MPI_Datatype rdatatype, int source, int rtag, - MPI_Comm comm, MPI_Status *status) +int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype, int dest, + int stag, void *rbuf, int rcount, MPI_Datatype rdatatype, + int source, int rtag, MPI_Comm comm, MPI_Status *status) { - static int callcount=0; + static int callcount = 0; if (callcount == 0) { printf("MPI Stub WARNING: Should not send message to self\n"); ++callcount; @@ -341,7 +349,7 @@ int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype, int MPI_Get_count(MPI_Status *status, MPI_Datatype datatype, int *count) { - static int callcount=0; + static int callcount = 0; if (callcount == 0) { printf("MPI Stub WARNING: Should not get count of message to self\n"); ++callcount; @@ -353,7 +361,7 @@ int MPI_Get_count(MPI_Status *status, MPI_Datatype datatype, int *count) int MPI_Comm_split(MPI_Comm comm, int color, int key, MPI_Comm *comm_out) { - *comm_out = comm+1; + *comm_out = comm + 1; return 0; } @@ -361,47 +369,56 @@ int MPI_Comm_split(MPI_Comm comm, int color, int key, MPI_Comm *comm_out) int MPI_Comm_dup(MPI_Comm comm, MPI_Comm *comm_out) { - *comm_out = comm+1; + *comm_out = comm + 1; return 0; } /* ---------------------------------------------------------------------- */ -int MPI_Comm_free(MPI_Comm *comm) {return 0;} +int MPI_Comm_free(MPI_Comm *comm) +{ + return 0; +} /* ---------------------------------------------------------------------- */ -MPI_Fint MPI_Comm_c2f(MPI_Comm comm) { return comm; }; +MPI_Fint MPI_Comm_c2f(MPI_Comm comm) +{ + return comm; +}; /* ---------------------------------------------------------------------- */ -MPI_Comm MPI_Comm_f2c(MPI_Fint comm) { return comm; }; +MPI_Comm MPI_Comm_f2c(MPI_Fint comm) +{ + return comm; +}; /* ---------------------------------------------------------------------- */ int MPI_Comm_group(MPI_Comm comm, MPI_Group *group) { - *group = comm; - return 0; + *group = comm; + return 0; } /* ---------------------------------------------------------------------- */ int MPI_Comm_create(MPI_Comm comm, MPI_Group group, MPI_Comm *newcomm) { - *newcomm = group; - return 0; + *newcomm = group; + return 0; } /* ---------------------------------------------------------------------- */ int MPI_Group_incl(MPI_Group group, int n, int *ranks, MPI_Group *newgroup) { - if (n > 0) - *newgroup = MPI_COMM_WORLD; - else - *newgroup = group; - return 0; + if (n > 0) + *newgroup = MPI_COMM_WORLD; + else + *newgroup = group; + return 0; } /* ---------------------------------------------------------------------- */ @@ -425,8 +442,8 @@ int MPI_Cart_get(MPI_Comm comm, int maxdims, int *dims, int *periods, /* ---------------------------------------------------------------------- */ -int MPI_Cart_shift(MPI_Comm comm, int direction, int displ, - int *source, int *dest) +int MPI_Cart_shift(MPI_Comm comm, int direction, int displ, int *source, + int *dest) { *source = *dest = 0; return 0; @@ -444,8 +461,7 @@ int MPI_Cart_rank(MPI_Comm comm, int *coords, int *rank) /* store size of user datatype in extra lists */ -int MPI_Type_contiguous(int count, MPI_Datatype oldtype, - MPI_Datatype *newtype) +int MPI_Type_contiguous(int count, MPI_Datatype oldtype, MPI_Datatype *newtype) { if (nextra_datatype == MAXEXTRA_DATATYPE) return -1; ptr_datatype[nextra_datatype] = newtype; @@ -477,9 +493,9 @@ int MPI_Type_free(MPI_Datatype *datatype) int i; for (i = 0; i < nextra_datatype; i++) if (datatype == ptr_datatype[i]) { - ptr_datatype[i] = ptr_datatype[nextra_datatype-1]; - index_datatype[i] = index_datatype[nextra_datatype-1]; - size_datatype[i] = size_datatype[nextra_datatype-1]; + ptr_datatype[i] = ptr_datatype[nextra_datatype - 1]; + index_datatype[i] = index_datatype[nextra_datatype - 1]; + size_datatype[i] = size_datatype[nextra_datatype - 1]; nextra_datatype--; break; } @@ -502,12 +518,18 @@ int MPI_Op_free(MPI_Op *op) /* ---------------------------------------------------------------------- */ -int MPI_Barrier(MPI_Comm comm) {return 0;} +int MPI_Barrier(MPI_Comm comm) +{ + return 0; +} /* ---------------------------------------------------------------------- */ -int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, - int root, MPI_Comm comm) {return 0;} +int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, int root, + MPI_Comm comm) +{ + return 0; +} /* ---------------------------------------------------------------------- */ @@ -519,7 +541,7 @@ int MPI_Allreduce(void *sendbuf, void *recvbuf, int count, int n = count * stubtypesize(datatype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } @@ -527,27 +549,25 @@ int MPI_Allreduce(void *sendbuf, void *recvbuf, int count, /* copy values from data1 to data2 */ -int MPI_Reduce(void *sendbuf, void *recvbuf, int count, - MPI_Datatype datatype, MPI_Op op, - int root, MPI_Comm comm) +int MPI_Reduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, + MPI_Op op, int root, MPI_Comm comm) { int n = count * stubtypesize(datatype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } - /* ---------------------------------------------------------------------- */ -int MPI_Scan(void *sendbuf, void *recvbuf, int count, - MPI_Datatype datatype, MPI_Op op, MPI_Comm comm) +int MPI_Scan(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, + MPI_Op op, MPI_Comm comm) { int n = count * stubtypesize(datatype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } @@ -562,7 +582,7 @@ int MPI_Allgather(void *sendbuf, int sendcount, MPI_Datatype sendtype, int n = sendcount * stubtypesize(sendtype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } @@ -577,7 +597,7 @@ int MPI_Allgatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, int n = sendcount * stubtypesize(sendtype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } @@ -591,7 +611,7 @@ int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts, int n = *recvcounts * stubtypesize(datatype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } @@ -600,13 +620,13 @@ int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts, /* copy values from data1 to data2 */ int MPI_Gather(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, - int root, MPI_Comm comm) + void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, + MPI_Comm comm) { int n = sendcount * stubtypesize(sendtype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } @@ -621,7 +641,7 @@ int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, int n = sendcount * stubtypesize(sendtype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } @@ -630,17 +650,16 @@ int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, /* copy values from data1 to data2 */ int MPI_Scatter(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, - int root, MPI_Comm comm) + void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, + MPI_Comm comm) { int n = recvcount * stubtypesize(recvtype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } - /* ---------------------------------------------------------------------- */ /* copy values from data1 to data2 */ @@ -652,7 +671,7 @@ int MPI_Scatterv(void *sendbuf, int *sendcounts, int *displs, int n = recvcount * stubtypesize(recvtype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } @@ -667,7 +686,7 @@ int MPI_Alltoall(void *sendbuf, int sendcount, MPI_Datatype sendtype, int n = sendcount * stubtypesize(sendtype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } @@ -676,14 +695,13 @@ int MPI_Alltoall(void *sendbuf, int sendcount, MPI_Datatype sendtype, /* copy values from data1 to data2 */ int MPI_Alltoallv(void *sendbuf, int *sendcounts, int *sdispls, - MPI_Datatype sendtype, - void *recvbuf, int *recvcounts, int *rdispls, - MPI_Datatype recvtype, MPI_Comm comm) + MPI_Datatype sendtype, void *recvbuf, int *recvcounts, + int *rdispls, MPI_Datatype recvtype, MPI_Comm comm) { int n = *sendcounts * stubtypesize(sendtype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf,sendbuf,n); + memcpy(recvbuf, sendbuf, n); return 0; } diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h index c4d8848f57..5697d64b88 100644 --- a/src/STUBS/mpi.h +++ b/src/STUBS/mpi.h @@ -26,13 +26,12 @@ #error "MPI STUBS must be compiled with a C++ compiler" #endif - /* Dummy defs for MPI stubs */ #define MPI_COMM_WORLD 0 -#define MPI_SUCCESS 0 -#define MPI_ERR_ARG -1 +#define MPI_SUCCESS 0 +#define MPI_ERR_ARG -1 #define MPI_INT 1 #define MPI_FLOAT 2 @@ -70,8 +69,8 @@ #define MPI_MAX_PROCESSOR_NAME 128 #define MPI_MAX_LIBRARY_VERSION_STRING 128 -typedef void MPI_User_function(void *invec, void *inoutvec, - int *len, MPI_Datatype *datatype); +typedef void MPI_User_function(void *invec, void *inoutvec, int *len, + MPI_Datatype *datatype); /* MPI data structs */ @@ -98,24 +97,23 @@ double MPI_Wtime(); int MPI_Type_size(int, int *); int MPI_Request_free(MPI_Request *request); -int MPI_Send(const void *buf, int count, MPI_Datatype datatype, - int dest, int tag, MPI_Comm comm); -int MPI_Isend(const void *buf, int count, MPI_Datatype datatype, - int source, int tag, MPI_Comm comm, MPI_Request *request); -int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype, - int dest, int tag, MPI_Comm comm); -int MPI_Recv(void *buf, int count, MPI_Datatype datatype, - int source, int tag, MPI_Comm comm, MPI_Status *status); -int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, - int source, int tag, MPI_Comm comm, MPI_Request *request); +int MPI_Send(const void *buf, int count, MPI_Datatype datatype, int dest, + int tag, MPI_Comm comm); +int MPI_Isend(const void *buf, int count, MPI_Datatype datatype, int source, + int tag, MPI_Comm comm, MPI_Request *request); +int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype, int dest, + int tag, MPI_Comm comm); +int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int source, int tag, + MPI_Comm comm, MPI_Status *status); +int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int source, int tag, + MPI_Comm comm, MPI_Request *request); int MPI_Wait(MPI_Request *request, MPI_Status *status); int MPI_Waitall(int n, MPI_Request *request, MPI_Status *status); int MPI_Waitany(int count, MPI_Request *request, int *index, MPI_Status *status); -int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype, - int dest, int stag, void *rbuf, int rcount, - MPI_Datatype rdatatype, int source, int rtag, - MPI_Comm comm, MPI_Status *status); +int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype, int dest, + int stag, void *rbuf, int rcount, MPI_Datatype rdatatype, + int source, int rtag, MPI_Comm comm, MPI_Status *status); int MPI_Get_count(MPI_Status *status, MPI_Datatype datatype, int *count); int MPI_Comm_split(MPI_Comm comm, int color, int key, MPI_Comm *comm_out); @@ -131,12 +129,11 @@ int MPI_Cart_create(MPI_Comm comm_old, int ndims, int *dims, int *periods, int reorder, MPI_Comm *comm_cart); int MPI_Cart_get(MPI_Comm comm, int maxdims, int *dims, int *periods, int *coords); -int MPI_Cart_shift(MPI_Comm comm, int direction, int displ, - int *source, int *dest); +int MPI_Cart_shift(MPI_Comm comm, int direction, int displ, int *source, + int *dest); int MPI_Cart_rank(MPI_Comm comm, int *coords, int *rank); -int MPI_Type_contiguous(int count, MPI_Datatype oldtype, - MPI_Datatype *newtype); +int MPI_Type_contiguous(int count, MPI_Datatype oldtype, MPI_Datatype *newtype); int MPI_Type_commit(MPI_Datatype *datatype); int MPI_Type_free(MPI_Datatype *datatype); @@ -144,14 +141,14 @@ int MPI_Op_create(MPI_User_function *function, int commute, MPI_Op *op); int MPI_Op_free(MPI_Op *op); int MPI_Barrier(MPI_Comm comm); -int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, - int root, MPI_Comm comm); +int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, int root, + MPI_Comm comm); int MPI_Allreduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, MPI_Comm comm); -int MPI_Reduce(void *sendbuf, void *recvbuf, int count, - MPI_Datatype datatype, MPI_Op op, int root, MPI_Comm comm); -int MPI_Scan(void *sendbuf, void *recvbuf, int count, - MPI_Datatype datatype, MPI_Op op, MPI_Comm comm); +int MPI_Reduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, + MPI_Op op, int root, MPI_Comm comm); +int MPI_Scan(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, + MPI_Op op, MPI_Comm comm); int MPI_Allgather(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, MPI_Datatype recvtype, MPI_Comm comm); @@ -161,14 +158,14 @@ int MPI_Allgatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts, MPI_Datatype datatype, MPI_Op op, MPI_Comm comm); int MPI_Gather(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, - int root, MPI_Comm comm); + void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, + MPI_Comm comm); int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int *recvcounts, int *displs, MPI_Datatype recvtype, int root, MPI_Comm comm); int MPI_Scatter(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, - int root, MPI_Comm comm); + void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, + MPI_Comm comm); int MPI_Scatterv(void *sendbuf, int *sendcounts, int *displs, MPI_Datatype sendtype, void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, MPI_Comm comm); @@ -176,9 +173,8 @@ int MPI_Alltoall(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, MPI_Datatype recvtype, MPI_Comm comm); int MPI_Alltoallv(void *sendbuf, int *sendcounts, int *sdispls, - MPI_Datatype sendtype, - void *recvbuf, int *recvcounts, int *rdispls, - MPI_Datatype recvtype, MPI_Comm comm); + MPI_Datatype sendtype, void *recvbuf, int *recvcounts, + int *rdispls, MPI_Datatype recvtype, MPI_Comm comm); /* ---------------------------------------------------------------------- */ #endif From 49a7bb57de0d86158585773e88d5caf7af9a7586 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 5 May 2021 23:51:12 -0400 Subject: [PATCH 009/125] add clang-format support to plugin examples --- examples/plugins/.clang-format | 32 +++++ examples/plugins/angle_zero2.cpp | 40 +++--- examples/plugins/angle_zero2.h | 2 +- examples/plugins/bond_zero2.cpp | 41 +++--- examples/plugins/bond_zero2.h | 2 +- examples/plugins/dihedral_zero2.cpp | 30 ++--- examples/plugins/dihedral_zero2.h | 2 +- examples/plugins/fix_nve2.cpp | 23 ++-- examples/plugins/fix_nve2.h | 8 +- examples/plugins/helloplugin.cpp | 31 +++-- examples/plugins/improper_zero2.cpp | 31 +++-- examples/plugins/improper_zero2.h | 2 +- examples/plugins/morse2plugin.cpp | 22 ++-- examples/plugins/nve2plugin.cpp | 14 +- examples/plugins/pair_morse2.cpp | 184 ++++++++++++++------------- examples/plugins/pair_morse2.h | 4 +- examples/plugins/pair_morse2_omp.cpp | 73 ++++++----- examples/plugins/pair_morse2_omp.h | 4 +- examples/plugins/pair_zero2.cpp | 105 ++++++++------- examples/plugins/pair_zero2.h | 2 +- examples/plugins/zero2plugin.cpp | 50 ++++---- 21 files changed, 376 insertions(+), 326 deletions(-) create mode 100644 examples/plugins/.clang-format diff --git a/examples/plugins/.clang-format b/examples/plugins/.clang-format new file mode 100644 index 0000000000..6c4e83a112 --- /dev/null +++ b/examples/plugins/.clang-format @@ -0,0 +1,32 @@ +--- +Language: Cpp +BasedOnStyle: LLVM +AccessModifierOffset: -1 +AlignConsecutiveAssignments: false +AlignConsecutiveDeclarations: false +AlignEscapedNewlines: Left +AlignOperands: false +AllowShortBlocksOnASingleLine: true +AllowShortFunctionsOnASingleLine: Inline +AllowShortIfStatementsOnASingleLine: WithoutElse +AllowShortLambdasOnASingleLine: None +AllowShortLoopsOnASingleLine: true +BraceWrapping: + AfterFunction: true +BreakBeforeBraces: Custom +BreakConstructorInitializers: AfterColon +BreakInheritanceList: AfterColon +ColumnLimit: 80 +IndentCaseLabels: true +IndentWidth: 2 +NamespaceIndentation: Inner +ObjCBlockIndentWidth: 2 +PenaltyBreakAssignment: 4 +ReflowComments: false +SpaceAfterCStyleCast: true +SpacesBeforeTrailingComments: 4 +SpacesInContainerLiterals: false +Standard: Cpp11 +TabWidth: 2 +UseTab: Never +... diff --git a/examples/plugins/angle_zero2.cpp b/examples/plugins/angle_zero2.cpp index c0d01f14a5..d8fe05bdf6 100644 --- a/examples/plugins/angle_zero2.cpp +++ b/examples/plugins/angle_zero2.cpp @@ -19,9 +19,9 @@ #include "atom.h" #include "comm.h" +#include "error.h" #include "math_const.h" #include "memory.h" -#include "error.h" #include @@ -46,7 +46,7 @@ AngleZero2::~AngleZero2() void AngleZero2::compute(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); } /* ---------------------------------------------------------------------- */ @@ -54,11 +54,13 @@ void AngleZero2::compute(int eflag, int vflag) void AngleZero2::settings(int narg, char **arg) { if ((narg != 0) && (narg != 1)) - error->all(FLERR,"Illegal angle_style command"); + error->all(FLERR, "Illegal angle_style command"); if (narg == 1) { - if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0; - else error->all(FLERR,"Illegal angle_style command"); + if (strcmp("nocoeff", arg[0]) == 0) + coeffflag = 0; + else + error->all(FLERR, "Illegal angle_style command"); } } @@ -69,8 +71,8 @@ void AngleZero2::allocate() allocated = 1; int n = atom->nangletypes; - memory->create(theta0,n+1,"angle:theta0"); - memory->create(setflag,n+1,"angle:setflag"); + memory->create(theta0, n + 1, "angle:theta0"); + memory->create(setflag, n + 1, "angle:setflag"); for (int i = 1; i <= n; i++) setflag[i] = 0; } @@ -81,27 +83,27 @@ void AngleZero2::allocate() void AngleZero2::coeff(int narg, char **arg) { if ((narg < 1) || (coeffflag && narg > 2)) - error->all(FLERR,"Incorrect args for angle coefficients"); + error->all(FLERR, "Incorrect args for angle coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error); double theta0_one = 0.0; if (coeffflag && (narg == 2)) - theta0_one = utils::numeric(FLERR,arg[1],false,lmp); + theta0_one = utils::numeric(FLERR, arg[1], false, lmp); // convert theta0 from degrees to radians int count = 0; for (int i = ilo; i <= ihi; i++) { setflag[i] = 1; - theta0[i] = theta0_one/180.0 * MY_PI; + theta0[i] = theta0_one / 180.0 * MY_PI; count++; } - if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients"); } /* ---------------------------------------------------------------------- */ @@ -115,8 +117,9 @@ double AngleZero2::equilibrium_angle(int i) proc 0 writes out coeffs to restart file ------------------------------------------------------------------------- */ -void AngleZero2::write_restart(FILE *fp) { - fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); +void AngleZero2::write_restart(FILE *fp) +{ + fwrite(&theta0[1], sizeof(double), atom->nangletypes, fp); } /* ---------------------------------------------------------------------- @@ -128,9 +131,10 @@ void AngleZero2::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,nullptr,error); + utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, + nullptr, error); } - MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; } @@ -141,7 +145,7 @@ void AngleZero2::read_restart(FILE *fp) void AngleZero2::write_data(FILE *fp) { for (int i = 1; i <= atom->nangletypes; i++) - fprintf(fp,"%d %g\n",i,theta0[i]/MY_PI*180.0); + fprintf(fp, "%d %g\n", i, theta0[i] / MY_PI * 180.0); } /* ---------------------------------------------------------------------- */ diff --git a/examples/plugins/angle_zero2.h b/examples/plugins/angle_zero2.h index 15a16b197f..e4d0c3f9e1 100644 --- a/examples/plugins/angle_zero2.h +++ b/examples/plugins/angle_zero2.h @@ -40,7 +40,7 @@ class AngleZero2 : public Angle { void allocate(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/examples/plugins/bond_zero2.cpp b/examples/plugins/bond_zero2.cpp index b015a60ed3..ccd4eed8f3 100644 --- a/examples/plugins/bond_zero2.cpp +++ b/examples/plugins/bond_zero2.cpp @@ -44,7 +44,7 @@ BondZero2::~BondZero2() void BondZero2::compute(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); } /* ---------------------------------------------------------------------- */ @@ -52,11 +52,13 @@ void BondZero2::compute(int eflag, int vflag) void BondZero2::settings(int narg, char **arg) { if ((narg != 0) && (narg != 1)) - error->all(FLERR,"Illegal bond_style command"); + error->all(FLERR, "Illegal bond_style command"); if (narg == 1) { - if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0; - else error->all(FLERR,"Illegal bond_style command"); + if (strcmp("nocoeff", arg[0]) == 0) + coeffflag = 0; + else + error->all(FLERR, "Illegal bond_style command"); } } @@ -67,8 +69,8 @@ void BondZero2::allocate() allocated = 1; int n = atom->nbondtypes; - memory->create(r0,n+1,"bond:r0"); - memory->create(setflag,n+1,"bond:setflag"); + memory->create(r0, n + 1, "bond:r0"); + memory->create(setflag, n + 1, "bond:setflag"); for (int i = 1; i <= n; i++) setflag[i] = 0; } @@ -79,16 +81,16 @@ void BondZero2::allocate() void BondZero2::coeff(int narg, char **arg) { if ((narg < 1) || (coeffflag && narg > 2)) - error->all(FLERR,"Incorrect args for bond coefficients"); + error->all(FLERR, "Incorrect args for bond coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nbondtypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); double r0_one = 0.0; if (coeffflag && (narg == 2)) - r0_one = utils::numeric(FLERR,arg[1],false,lmp); + r0_one = utils::numeric(FLERR, arg[1], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -97,7 +99,7 @@ void BondZero2::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- @@ -113,8 +115,9 @@ double BondZero2::equilibrium_distance(int i) proc 0 writes out coeffs to restart file ------------------------------------------------------------------------- */ -void BondZero2::write_restart(FILE *fp) { - fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp); +void BondZero2::write_restart(FILE *fp) +{ + fwrite(&r0[1], sizeof(double), atom->nbondtypes, fp); } /* ---------------------------------------------------------------------- @@ -126,9 +129,10 @@ void BondZero2::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); + utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, + error); } - MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&r0[1], atom->nbondtypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; } @@ -139,14 +143,13 @@ void BondZero2::read_restart(FILE *fp) void BondZero2::write_data(FILE *fp) { - for (int i = 1; i <= atom->nbondtypes; i++) - fprintf(fp,"%d %g\n",i,r0[i]); + for (int i = 1; i <= atom->nbondtypes; i++) fprintf(fp, "%d %g\n", i, r0[i]); } /* ---------------------------------------------------------------------- */ double BondZero2::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/, - double & /*fforce*/) + double & /*fforce*/) { return 0.0; } @@ -156,6 +159,6 @@ double BondZero2::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/, void *BondZero2::extract(const char *str, int &dim) { dim = 1; - if (strcmp(str,"r0")==0) return (void*) r0; + if (strcmp(str, "r0") == 0) return (void *) r0; return nullptr; } diff --git a/examples/plugins/bond_zero2.h b/examples/plugins/bond_zero2.h index 37609561a7..a3649ff9f1 100644 --- a/examples/plugins/bond_zero2.h +++ b/examples/plugins/bond_zero2.h @@ -41,7 +41,7 @@ class BondZero2 : public Bond { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/examples/plugins/dihedral_zero2.cpp b/examples/plugins/dihedral_zero2.cpp index 00d9817c96..b8945b90d8 100644 --- a/examples/plugins/dihedral_zero2.cpp +++ b/examples/plugins/dihedral_zero2.cpp @@ -36,16 +36,14 @@ DihedralZero2::DihedralZero2(LAMMPS *lmp) : Dihedral(lmp), coeffflag(1) DihedralZero2::~DihedralZero2() { - if (allocated && !copymode) { - memory->destroy(setflag); - } + if (allocated && !copymode) { memory->destroy(setflag); } } /* ---------------------------------------------------------------------- */ void DihedralZero2::compute(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); } /* ---------------------------------------------------------------------- */ @@ -53,11 +51,13 @@ void DihedralZero2::compute(int eflag, int vflag) void DihedralZero2::settings(int narg, char **arg) { if ((narg != 0) && (narg != 1)) - error->all(FLERR,"Illegal dihedral_style command"); + error->all(FLERR, "Illegal dihedral_style command"); if (narg == 1) { - if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0; - else error->all(FLERR,"Illegal dihedral_style command"); + if (strcmp("nocoeff", arg[0]) == 0) + coeffflag = 0; + else + error->all(FLERR, "Illegal dihedral_style command"); } } @@ -68,7 +68,7 @@ void DihedralZero2::allocate() allocated = 1; int n = atom->ndihedraltypes; - memory->create(setflag,n+1,"dihedral:setflag"); + memory->create(setflag, n + 1, "dihedral:setflag"); for (int i = 1; i <= n; i++) setflag[i] = 0; } @@ -79,12 +79,12 @@ void DihedralZero2::allocate() void DihedralZero2::coeff(int narg, char **arg) { if ((narg < 1) || (coeffflag && narg > 1)) - error->all(FLERR,"Incorrect args for dihedral coefficients"); + error->all(FLERR, "Incorrect args for dihedral coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->ndihedraltypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->ndihedraltypes, ilo, ihi, error); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -92,7 +92,7 @@ void DihedralZero2::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for dihedral coefficients"); } /* ---------------------------------------------------------------------- @@ -115,7 +115,7 @@ void DihedralZero2::read_restart(FILE * /*fp*/) proc 0 writes to data file ------------------------------------------------------------------------- */ -void DihedralZero2::write_data(FILE *fp) { - for (int i = 1; i <= atom->ndihedraltypes; i++) - fprintf(fp,"%d\n",i); +void DihedralZero2::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ndihedraltypes; i++) fprintf(fp, "%d\n", i); } diff --git a/examples/plugins/dihedral_zero2.h b/examples/plugins/dihedral_zero2.h index 510e384340..dcd94bd30f 100644 --- a/examples/plugins/dihedral_zero2.h +++ b/examples/plugins/dihedral_zero2.h @@ -40,7 +40,7 @@ class DihedralZero2 : public Dihedral { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/examples/plugins/fix_nve2.cpp b/examples/plugins/fix_nve2.cpp index bb6f53b810..93ec32fa2f 100644 --- a/examples/plugins/fix_nve2.cpp +++ b/examples/plugins/fix_nve2.cpp @@ -12,23 +12,22 @@ ------------------------------------------------------------------------- */ #include "fix_nve2.h" -#include #include "atom.h" -#include "force.h" -#include "update.h" -#include "respa.h" #include "error.h" +#include "force.h" +#include "respa.h" +#include "update.h" +#include using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixNVE2::FixNVE2(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) +FixNVE2::FixNVE2(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (strcmp(style,"nve/sphere") != 0 && narg < 3) - error->all(FLERR,"Illegal fix nve command"); + if (strcmp(style, "nve/sphere") != 0 && narg < 3) + error->all(FLERR, "Illegal fix nve command"); dynamic_group_allow = 1; time_integrate = 1; @@ -53,7 +52,7 @@ void FixNVE2::init() dtv = update->dt; dtf = 0.5 * update->dt * force->ftm2v; - if (strstr(update->integrate_style,"respa")) + if (strstr(update->integrate_style, "respa")) step_respa = ((Respa *) update->integrate)->step; } @@ -150,8 +149,10 @@ void FixNVE2::initial_integrate_respa(int vflag, int ilevel, int /*iloop*/) // innermost level - NVE update of v and x // all other levels - NVE update of v - if (ilevel == 0) initial_integrate(vflag); - else final_integrate(); + if (ilevel == 0) + initial_integrate(vflag); + else + final_integrate(); } /* ---------------------------------------------------------------------- */ diff --git a/examples/plugins/fix_nve2.h b/examples/plugins/fix_nve2.h index f1b2244128..a54949cb5f 100644 --- a/examples/plugins/fix_nve2.h +++ b/examples/plugins/fix_nve2.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS -FixStyle(nve2,FixNVE2) +FixStyle(nve2, FixNVE2) #else @@ -37,17 +37,17 @@ class FixNVE2 : public Fix { virtual void reset_dt(); protected: - double dtv,dtf; + double dtv, dtf; double *step_respa; int mass_require; }; -} +} // namespace LAMMPS_NS #endif #endif -/* ERROR/WARNING messages: + /* ERROR/WARNING messages: E: Illegal ... command diff --git a/examples/plugins/helloplugin.cpp b/examples/plugins/helloplugin.cpp index f4a49c1a5a..9f3406a282 100644 --- a/examples/plugins/helloplugin.cpp +++ b/examples/plugins/helloplugin.cpp @@ -9,25 +9,24 @@ #include namespace LAMMPS_NS { - class Hello : public Command { - public: - Hello(class LAMMPS *lmp) : Command(lmp) {}; - void command(int, char **); - }; -} +class Hello : public Command { + public: + Hello(class LAMMPS *lmp) : Command(lmp){}; + void command(int, char **); +}; +} // namespace LAMMPS_NS using namespace LAMMPS_NS; void Hello::command(int argc, char **argv) { - if (argc != 1) error->all(FLERR,"Illegal hello command"); - if (comm->me == 0) - utils::logmesg(lmp,fmt::format("Hello, {}!\n",argv[0])); + if (argc != 1) error->all(FLERR, "Illegal hello command"); + if (comm->me == 0) utils::logmesg(lmp, fmt::format("Hello, {}!\n", argv[0])); } static Command *hellocreator(LAMMPS *lmp) { - return new Hello(lmp); + return new Hello(lmp); } extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) @@ -36,11 +35,11 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc; plugin.version = LAMMPS_VERSION; - plugin.style = "command"; - plugin.name = "hello"; - plugin.info = "Hello world command v1.1"; - plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.style = "command"; + plugin.name = "hello"; + plugin.info = "Hello world command v1.1"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; plugin.creator.v1 = (lammpsplugin_factory1 *) &hellocreator; - plugin.handle = handle; - (*register_plugin)(&plugin,lmp); + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); } diff --git a/examples/plugins/improper_zero2.cpp b/examples/plugins/improper_zero2.cpp index 2370b32a02..a349232600 100644 --- a/examples/plugins/improper_zero2.cpp +++ b/examples/plugins/improper_zero2.cpp @@ -36,16 +36,14 @@ ImproperZero2::ImproperZero2(LAMMPS *lmp) : Improper(lmp), coeffflag(1) ImproperZero2::~ImproperZero2() { - if (allocated && !copymode) { - memory->destroy(setflag); - } + if (allocated && !copymode) { memory->destroy(setflag); } } /* ---------------------------------------------------------------------- */ void ImproperZero2::compute(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); } /* ---------------------------------------------------------------------- */ @@ -53,11 +51,13 @@ void ImproperZero2::compute(int eflag, int vflag) void ImproperZero2::settings(int narg, char **arg) { if ((narg != 0) && (narg != 1)) - error->all(FLERR,"Illegal improper_style command"); + error->all(FLERR, "Illegal improper_style command"); if (narg == 1) { - if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0; - else error->all(FLERR,"Illegal improper_style command"); + if (strcmp("nocoeff", arg[0]) == 0) + coeffflag = 0; + else + error->all(FLERR, "Illegal improper_style command"); } } @@ -68,7 +68,7 @@ void ImproperZero2::allocate() allocated = 1; int n = atom->nimpropertypes; - memory->create(setflag,n+1,"improper:setflag"); + memory->create(setflag, n + 1, "improper:setflag"); for (int i = 1; i <= n; i++) setflag[i] = 0; } @@ -79,12 +79,12 @@ void ImproperZero2::allocate() void ImproperZero2::coeff(int narg, char **arg) { if ((narg < 1) || (coeffflag && narg > 1)) - error->all(FLERR,"Incorrect args for improper coefficients"); + error->all(FLERR, "Incorrect args for improper coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nimpropertypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nimpropertypes, ilo, ihi, error); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -92,7 +92,7 @@ void ImproperZero2::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for improper coefficients"); } /* ---------------------------------------------------------------------- @@ -115,8 +115,7 @@ void ImproperZero2::read_restart(FILE * /*fp*/) proc 0 writes to data file ------------------------------------------------------------------------- */ -void ImproperZero2::write_data(FILE *fp) { - for (int i = 1; i <= atom->nimpropertypes; i++) - fprintf(fp,"%d\n",i); +void ImproperZero2::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nimpropertypes; i++) fprintf(fp, "%d\n", i); } - diff --git a/examples/plugins/improper_zero2.h b/examples/plugins/improper_zero2.h index 64dd94920a..6c61e4fb08 100644 --- a/examples/plugins/improper_zero2.h +++ b/examples/plugins/improper_zero2.h @@ -36,7 +36,7 @@ class ImproperZero2 : public Improper { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/examples/plugins/morse2plugin.cpp b/examples/plugins/morse2plugin.cpp index a4151dcc3d..13dc3507f1 100644 --- a/examples/plugins/morse2plugin.cpp +++ b/examples/plugins/morse2plugin.cpp @@ -12,12 +12,12 @@ using namespace LAMMPS_NS; static Pair *morse2creator(LAMMPS *lmp) { - return new PairMorse2(lmp); + return new PairMorse2(lmp); } static Pair *morse2ompcreator(LAMMPS *lmp) { - return new PairMorse2OMP(lmp); + return new PairMorse2OMP(lmp); } extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) @@ -27,17 +27,17 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) // register plain morse2 pair style plugin.version = LAMMPS_VERSION; - plugin.style = "pair"; - plugin.name = "morse2"; - plugin.info = "Morse2 variant pair style v1.0"; - plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.style = "pair"; + plugin.name = "morse2"; + plugin.info = "Morse2 variant pair style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; plugin.creator.v1 = (lammpsplugin_factory1 *) &morse2creator; - plugin.handle = handle; - (*register_plugin)(&plugin,lmp); + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); // also register morse2/omp pair style. only need to update changed fields - plugin.name = "morse2/omp"; - plugin.info = "Morse2 variant pair style for OpenMP v1.0"; + plugin.name = "morse2/omp"; + plugin.info = "Morse2 variant pair style for OpenMP v1.0"; plugin.creator.v1 = (lammpsplugin_factory1 *) &morse2ompcreator; - (*register_plugin)(&plugin,lmp); + (*register_plugin)(&plugin, lmp); } diff --git a/examples/plugins/nve2plugin.cpp b/examples/plugins/nve2plugin.cpp index d17db1dfc7..3c622f925c 100644 --- a/examples/plugins/nve2plugin.cpp +++ b/examples/plugins/nve2plugin.cpp @@ -11,7 +11,7 @@ using namespace LAMMPS_NS; static Fix *nve2creator(LAMMPS *lmp, int argc, char **argv) { - return new FixNVE2(lmp, argc, argv); + return new FixNVE2(lmp, argc, argv); } extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) @@ -20,11 +20,11 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc; plugin.version = LAMMPS_VERSION; - plugin.style = "fix"; - plugin.name = "nve2"; - plugin.info = "NVE2 variant fix style v1.0"; - plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.style = "fix"; + plugin.name = "nve2"; + plugin.info = "NVE2 variant fix style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; plugin.creator.v2 = (lammpsplugin_factory2 *) &nve2creator; - plugin.handle = handle; - (*register_plugin)(&plugin,lmp); + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); } diff --git a/examples/plugins/pair_morse2.cpp b/examples/plugins/pair_morse2.cpp index a235ad297c..48c21cbe6d 100644 --- a/examples/plugins/pair_morse2.cpp +++ b/examples/plugins/pair_morse2.cpp @@ -13,14 +13,14 @@ #include "pair_morse2.h" -#include -#include #include "atom.h" #include "comm.h" -#include "force.h" -#include "neigh_list.h" -#include "memory.h" #include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include +#include using namespace LAMMPS_NS; @@ -52,13 +52,13 @@ PairMorse2::~PairMorse2() void PairMorse2::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r,dr,dexp,factor_lj; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, inum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double rsq, r, dr, dexp, factor_lj; + int *ilist, *jlist, *numneigh, **firstneigh; evdwl = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -91,32 +91,33 @@ void PairMorse2::compute(int eflag, int vflag) delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; jtype = type[j]; if (rsq < cutsq[itype][jtype]) { r = sqrt(rsq); dr = r - r0[itype][jtype]; dexp = exp(-alpha[itype][jtype] * dr); - fpair = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r; + fpair = factor_lj * morse1[itype][jtype] * (dexp * dexp - dexp) / r; - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; } if (eflag) { - evdwl = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) - - offset[itype][jtype]; + evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - + offset[itype][jtype]; evdwl *= factor_lj; } - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,0.0,fpair,delx,dely,delz); + if (evflag) + ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, + delz); } } } @@ -133,19 +134,18 @@ void PairMorse2::allocate() allocated = 1; int n = atom->ntypes; - memory->create(setflag,n+1,n+1,"pair:setflag"); + memory->create(setflag, n + 1, n + 1, "pair:setflag"); for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; + for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); - memory->create(cut,n+1,n+1,"pair:cut"); - memory->create(d0,n+1,n+1,"pair:d0"); - memory->create(alpha,n+1,n+1,"pair:alpha"); - memory->create(r0,n+1,n+1,"pair:r0"); - memory->create(morse1,n+1,n+1,"pair:morse1"); - memory->create(offset,n+1,n+1,"pair:offset"); + memory->create(cut, n + 1, n + 1, "pair:cut"); + memory->create(d0, n + 1, n + 1, "pair:d0"); + memory->create(alpha, n + 1, n + 1, "pair:alpha"); + memory->create(r0, n + 1, n + 1, "pair:r0"); + memory->create(morse1, n + 1, n + 1, "pair:morse1"); + memory->create(offset, n + 1, n + 1, "pair:offset"); } /* ---------------------------------------------------------------------- @@ -154,14 +154,14 @@ void PairMorse2::allocate() void PairMorse2::settings(int narg, char **arg) { - if (narg != 1) error->all(FLERR,"Illegal pair_style command"); + if (narg != 1) error->all(FLERR, "Illegal pair_style command"); - cut_global = utils::numeric(FLERR,arg[0],false,lmp); + cut_global = utils::numeric(FLERR, arg[0], false, lmp); // reset cutoffs that have been explicitly set if (allocated) { - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) if (setflag[i][j]) cut[i][j] = cut_global; @@ -175,23 +175,23 @@ void PairMorse2::settings(int narg, char **arg) void PairMorse2::coeff(int narg, char **arg) { if (narg < 5 || narg > 6) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Incorrect args for pair coefficients"); if (!allocated) allocate(); - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - double d0_one = utils::numeric(FLERR,arg[2],false,lmp); - double alpha_one = utils::numeric(FLERR,arg[3],false,lmp); - double r0_one = utils::numeric(FLERR,arg[4],false,lmp); + double d0_one = utils::numeric(FLERR, arg[2], false, lmp); + double alpha_one = utils::numeric(FLERR, arg[3], false, lmp); + double r0_one = utils::numeric(FLERR, arg[4], false, lmp); double cut_one = cut_global; - if (narg == 6) cut_one = utils::numeric(FLERR,arg[5],false,lmp); + if (narg == 6) cut_one = utils::numeric(FLERR, arg[5], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { d0[i][j] = d0_one; alpha[i][j] = alpha_one; r0[i][j] = r0_one; @@ -201,24 +201,24 @@ void PairMorse2::coeff(int narg, char **arg) } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairMorse2::init_one(int i, int j) { - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); - morse1[i][j] = 2.0*d0[i][j]*alpha[i][j]; + morse1[i][j] = 2.0 * d0[i][j] * alpha[i][j]; if (offset_flag) { double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]); - offset[i][j] = d0[i][j] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr)); - } else offset[i][j] = 0.0; + offset[i][j] = d0[i][j] * (exp(2.0 * alpha_dr) - 2.0 * exp(alpha_dr)); + } else + offset[i][j] = 0.0; d0[j][i] = d0[i][j]; alpha[j][i] = alpha[i][j]; @@ -237,15 +237,15 @@ void PairMorse2::write_restart(FILE *fp) { write_restart_settings(fp); - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j],sizeof(int),1,fp); + fwrite(&setflag[i][j], sizeof(int), 1, fp); if (setflag[i][j]) { - fwrite(&d0[i][j],sizeof(double),1,fp); - fwrite(&alpha[i][j],sizeof(double),1,fp); - fwrite(&r0[i][j],sizeof(double),1,fp); - fwrite(&cut[i][j],sizeof(double),1,fp); + fwrite(&d0[i][j], sizeof(double), 1, fp); + fwrite(&alpha[i][j], sizeof(double), 1, fp); + fwrite(&r0[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); } } } @@ -260,23 +260,29 @@ void PairMorse2::read_restart(FILE *fp) allocate(); - int i,j; + int i, j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (me == 0) + utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, + error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - utils::sfread(FLERR,&d0[i][j],sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR,&r0[i][j],sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &d0[i][j], sizeof(double), 1, fp, nullptr, + error); + utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, + error); + utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, + error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, + error); } - MPI_Bcast(&d0[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&alpha[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&r0[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&d0[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&alpha[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); } } } @@ -287,9 +293,9 @@ void PairMorse2::read_restart(FILE *fp) void PairMorse2::write_restart_settings(FILE *fp) { - fwrite(&cut_global,sizeof(double),1,fp); - fwrite(&offset_flag,sizeof(int),1,fp); - fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&cut_global, sizeof(double), 1, fp); + fwrite(&offset_flag, sizeof(int), 1, fp); + fwrite(&mix_flag, sizeof(int), 1, fp); } /* ---------------------------------------------------------------------- @@ -299,13 +305,13 @@ void PairMorse2::write_restart_settings(FILE *fp) void PairMorse2::read_restart_settings(FILE *fp) { if (comm->me == 0) { - utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,nullptr,error); - utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error); } - MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); } /* ---------------------------------------------------------------------- @@ -315,7 +321,7 @@ void PairMorse2::read_restart_settings(FILE *fp) void PairMorse2::write_data(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) - fprintf(fp,"%d %g %g %g\n",i,d0[i][i],alpha[i][i],r0[i][i]); + fprintf(fp, "%d %g %g %g\n", i, d0[i][i], alpha[i][i], r0[i][i]); } /* ---------------------------------------------------------------------- @@ -326,25 +332,25 @@ void PairMorse2::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g %g %g %g\n", - i,j,d0[i][j],alpha[i][j],r0[i][j],cut[i][j]); + fprintf(fp, "%d %d %g %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j], + cut[i][j]); } /* ---------------------------------------------------------------------- */ -double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, - double /*factor_coul*/, double factor_lj, - double &fforce) +double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, + double rsq, double /*factor_coul*/, double factor_lj, + double &fforce) { - double r,dr,dexp,phi; + double r, dr, dexp, phi; r = sqrt(rsq); dr = r - r0[itype][jtype]; dexp = exp(-alpha[itype][jtype] * dr); - fforce = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r; + fforce = factor_lj * morse1[itype][jtype] * (dexp * dexp - dexp) / r; - phi = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) - offset[itype][jtype]; - return factor_lj*phi; + phi = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][jtype]; + return factor_lj * phi; } /* ---------------------------------------------------------------------- */ @@ -352,8 +358,8 @@ double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq void *PairMorse2::extract(const char *str, int &dim) { dim = 2; - if (strcmp(str,"d0") == 0) return (void *) d0; - if (strcmp(str,"r0") == 0) return (void *) r0; - if (strcmp(str,"alpha") == 0) return (void *) alpha; + if (strcmp(str, "d0") == 0) return (void *) d0; + if (strcmp(str, "r0") == 0) return (void *) r0; + if (strcmp(str, "alpha") == 0) return (void *) alpha; return nullptr; } diff --git a/examples/plugins/pair_morse2.h b/examples/plugins/pair_morse2.h index c20f381c63..472709d574 100644 --- a/examples/plugins/pair_morse2.h +++ b/examples/plugins/pair_morse2.h @@ -39,14 +39,14 @@ class PairMorse2 : public Pair { protected: double cut_global; double **cut; - double **d0,**alpha,**r0; + double **d0, **alpha, **r0; double **morse1; double **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/examples/plugins/pair_morse2_omp.cpp b/examples/plugins/pair_morse2_omp.cpp index 14438c764b..ec622043e0 100644 --- a/examples/plugins/pair_morse2_omp.cpp +++ b/examples/plugins/pair_morse2_omp.cpp @@ -28,7 +28,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) : - PairMorse2(lmp), ThrOMP(lmp, THR_PAIR) + PairMorse2(lmp), ThrOMP(lmp, THR_PAIR) { suffix_flag |= Suffix::OMP; respa_enable = 0; @@ -38,14 +38,14 @@ PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) : void PairMorse2OMP::compute(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); const int nall = atom->nlocal + atom->nghost; const int nthreads = comm->nthreads; const int inum = list->inum; #if defined(_OPENMP) -#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag, vflag) #endif { int ifrom, ito, tid; @@ -57,38 +57,44 @@ void PairMorse2OMP::compute(int eflag, int vflag) if (evflag) { if (eflag) { - if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); - else eval<1,1,0>(ifrom, ito, thr); + if (force->newton_pair) + eval<1, 1, 1>(ifrom, ito, thr); + else + eval<1, 1, 0>(ifrom, ito, thr); } else { - if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); - else eval<1,0,0>(ifrom, ito, thr); + if (force->newton_pair) + eval<1, 0, 1>(ifrom, ito, thr); + else + eval<1, 0, 0>(ifrom, ito, thr); } } else { - if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); - else eval<0,0,0>(ifrom, ito, thr); + if (force->newton_pair) + eval<0, 0, 1>(ifrom, ito, thr); + else + eval<0, 0, 0>(ifrom, ito, thr); } thr->timer(Timer::PAIR); reduce_thr(this, eflag, vflag, thr); - } // end of omp parallel region + } // end of omp parallel region } template -void PairMorse2OMP::eval(int iifrom, int iito, ThrData * const thr) +void PairMorse2OMP::eval(int iifrom, int iito, ThrData *const thr) { - int i,j,ii,jj,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r,dr,dexp,factor_lj; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double rsq, r, dr, dexp, factor_lj; + int *ilist, *jlist, *numneigh, **firstneigh; evdwl = 0.0; - const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; - dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0]; - const int * _noalias const type = atom->type; + const dbl3_t *_noalias const x = (dbl3_t *) atom->x[0]; + dbl3_t *_noalias const f = (dbl3_t *) thr->get_f()[0]; + const int *_noalias const type = atom->type; const int nlocal = atom->nlocal; - const double * _noalias const special_lj = force->special_lj; - double fxtmp,fytmp,fztmp; + const double *_noalias const special_lj = force->special_lj; + double fxtmp, fytmp, fztmp; ilist = list->ilist; numneigh = list->numneigh; @@ -105,7 +111,7 @@ void PairMorse2OMP::eval(int iifrom, int iito, ThrData * const thr) itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; - fxtmp=fytmp=fztmp=0.0; + fxtmp = fytmp = fztmp = 0.0; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -115,32 +121,33 @@ void PairMorse2OMP::eval(int iifrom, int iito, ThrData * const thr) delx = xtmp - x[j].x; dely = ytmp - x[j].y; delz = ztmp - x[j].z; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; jtype = type[j]; if (rsq < cutsq[itype][jtype]) { r = sqrt(rsq); dr = r - r0[itype][jtype]; dexp = exp(-alpha[itype][jtype] * dr); - fpair = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r; + fpair = factor_lj * morse1[itype][jtype] * (dexp * dexp - dexp) / r; - fxtmp += delx*fpair; - fytmp += dely*fpair; - fztmp += delz*fpair; + fxtmp += delx * fpair; + fytmp += dely * fpair; + fztmp += delz * fpair; if (NEWTON_PAIR || j < nlocal) { - f[j].x -= delx*fpair; - f[j].y -= dely*fpair; - f[j].z -= delz*fpair; + f[j].x -= delx * fpair; + f[j].y -= dely * fpair; + f[j].z -= delz * fpair; } if (EFLAG) { - evdwl = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) - - offset[itype][jtype]; + evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - + offset[itype][jtype]; evdwl *= factor_lj; } - if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR, - evdwl,0.0,fpair,delx,dely,delz,thr); + if (EVFLAG) + ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, + dely, delz, thr); } } f[i].x += fxtmp; diff --git a/examples/plugins/pair_morse2_omp.h b/examples/plugins/pair_morse2_omp.h index c5ed7b5765..47ffd2bda6 100644 --- a/examples/plugins/pair_morse2_omp.h +++ b/examples/plugins/pair_morse2_omp.h @@ -33,9 +33,9 @@ class PairMorse2OMP : public PairMorse2, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif diff --git a/examples/plugins/pair_zero2.cpp b/examples/plugins/pair_zero2.cpp index d8e23c902d..db4249d1ca 100644 --- a/examples/plugins/pair_zero2.cpp +++ b/examples/plugins/pair_zero2.cpp @@ -19,8 +19,8 @@ #include "atom.h" #include "comm.h" -#include "memory.h" #include "error.h" +#include "memory.h" #include @@ -28,11 +28,12 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairZero2::PairZero2(LAMMPS *lmp) : Pair(lmp) { - coeffflag=1; - writedata=1; - single_enable=1; - respa_enable=1; +PairZero2::PairZero2(LAMMPS *lmp) : Pair(lmp) +{ + coeffflag = 1; + writedata = 1; + single_enable = 1; + respa_enable = 1; } /* ---------------------------------------------------------------------- */ @@ -50,15 +51,15 @@ PairZero2::~PairZero2() void PairZero2::compute(int eflag, int vflag) { - ev_init(eflag,vflag); - if (vflag_fdotr) virial_fdotr_compute(); + ev_init(eflag, vflag); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ void PairZero2::compute_outer(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); } /* ---------------------------------------------------------------------- @@ -70,13 +71,12 @@ void PairZero2::allocate() allocated = 1; int n = atom->ntypes; - memory->create(setflag,n+1,n+1,"pair:setflag"); + memory->create(setflag, n + 1, n + 1, "pair:setflag"); for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; + for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); + memory->create(cut, n + 1, n + 1, "pair:cut"); } /* ---------------------------------------------------------------------- @@ -86,21 +86,22 @@ void PairZero2::allocate() void PairZero2::settings(int narg, char **arg) { if ((narg != 1) && (narg != 2)) - error->all(FLERR,"Illegal pair_style command"); + error->all(FLERR, "Illegal pair_style command"); - cut_global = utils::numeric(FLERR,arg[0],false,lmp); + cut_global = utils::numeric(FLERR, arg[0], false, lmp); if (narg == 2) { - if (strcmp("nocoeff",arg[1]) == 0) coeffflag=0; - else error->all(FLERR,"Illegal pair_style command"); + if (strcmp("nocoeff", arg[1]) == 0) + coeffflag = 0; + else + error->all(FLERR, "Illegal pair_style command"); } // reset cutoffs that have been explicitly set if (allocated) { - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - cut[i][j] = cut_global; + for (j = i + 1; j <= atom->ntypes; j++) cut[i][j] = cut_global; } } @@ -111,27 +112,28 @@ void PairZero2::settings(int narg, char **arg) void PairZero2::coeff(int narg, char **arg) { if ((narg < 2) || (coeffflag && narg > 3)) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Incorrect args for pair coefficients"); if (!allocated) allocate(); - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); double cut_one = cut_global; - if (coeffflag && (narg == 3)) cut_one = utils::numeric(FLERR,arg[2],false,lmp); + if (coeffflag && (narg == 3)) + cut_one = utils::numeric(FLERR, arg[2], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { cut[i][j] = cut_one; setflag[i][j] = 1; count++; } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -140,9 +142,7 @@ void PairZero2::coeff(int narg, char **arg) double PairZero2::init_one(int i, int j) { - if (setflag[i][j] == 0) { - cut[i][j] = mix_distance(cut[i][i],cut[j][j]); - } + if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i], cut[j][j]); } return cut[i][j]; } @@ -155,13 +155,11 @@ void PairZero2::write_restart(FILE *fp) { write_restart_settings(fp); - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j],sizeof(int),1,fp); - if (setflag[i][j]) { - fwrite(&cut[i][j],sizeof(double),1,fp); - } + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { fwrite(&cut[i][j], sizeof(double), 1, fp); } } } @@ -174,17 +172,20 @@ void PairZero2::read_restart(FILE *fp) read_restart_settings(fp); allocate(); - int i,j; + int i, j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (me == 0) + utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, + error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, + error); } - MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); } } } @@ -195,8 +196,8 @@ void PairZero2::read_restart(FILE *fp) void PairZero2::write_restart_settings(FILE *fp) { - fwrite(&cut_global,sizeof(double),1,fp); - fwrite(&coeffflag,sizeof(int),1,fp); + fwrite(&cut_global, sizeof(double), 1, fp); + fwrite(&coeffflag, sizeof(int), 1, fp); } /* ---------------------------------------------------------------------- @@ -207,11 +208,11 @@ void PairZero2::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR,&coeffflag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &coeffflag, sizeof(int), 1, fp, nullptr, error); } - MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&coeffflag,1,MPI_INT,0,world); + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&coeffflag, 1, MPI_INT, 0, world); } /* ---------------------------------------------------------------------- @@ -220,8 +221,7 @@ void PairZero2::read_restart_settings(FILE *fp) void PairZero2::write_data(FILE *fp) { - for (int i = 1; i <= atom->ntypes; i++) - fprintf(fp,"%d\n",i); + for (int i = 1; i <= atom->ntypes; i++) fprintf(fp, "%d\n", i); } /* ---------------------------------------------------------------------- @@ -232,16 +232,15 @@ void PairZero2::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g\n",i,j,cut[i][j]); + fprintf(fp, "%d %d %g\n", i, j, cut[i][j]); } /* ---------------------------------------------------------------------- */ double PairZero2::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */, - double /* rsq */, double /*factor_coul*/, - double /* factor_lj */, double &fforce) + double /* rsq */, double /*factor_coul*/, + double /* factor_lj */, double &fforce) { fforce = 0.0; return 0.0; } - diff --git a/examples/plugins/pair_zero2.h b/examples/plugins/pair_zero2.h index 39aa160913..f1b6530dd9 100644 --- a/examples/plugins/pair_zero2.h +++ b/examples/plugins/pair_zero2.h @@ -53,7 +53,7 @@ class PairZero2 : public Pair { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/examples/plugins/zero2plugin.cpp b/examples/plugins/zero2plugin.cpp index f181eae781..cd3c024219 100644 --- a/examples/plugins/zero2plugin.cpp +++ b/examples/plugins/zero2plugin.cpp @@ -4,37 +4,37 @@ #include -#include "pair_zero2.h" -#include "bond_zero2.h" #include "angle_zero2.h" +#include "bond_zero2.h" #include "dihedral_zero2.h" #include "improper_zero2.h" +#include "pair_zero2.h" using namespace LAMMPS_NS; static Pair *pairzerocreator(LAMMPS *lmp) { - return new PairZero2(lmp); + return new PairZero2(lmp); } static Bond *bondzerocreator(LAMMPS *lmp) { - return new BondZero2(lmp); + return new BondZero2(lmp); } static Angle *anglezerocreator(LAMMPS *lmp) { - return new AngleZero2(lmp); + return new AngleZero2(lmp); } static Dihedral *dihedralzerocreator(LAMMPS *lmp) { - return new DihedralZero2(lmp); + return new DihedralZero2(lmp); } static Improper *improperzerocreator(LAMMPS *lmp) { - return new ImproperZero2(lmp); + return new ImproperZero2(lmp); } extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) @@ -44,35 +44,35 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) // register zero2 pair style plugin.version = LAMMPS_VERSION; - plugin.style = "pair"; - plugin.name = "zero2"; - plugin.info = "Zero2 variant pair style v1.0"; - plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.style = "pair"; + plugin.name = "zero2"; + plugin.info = "Zero2 variant pair style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; plugin.creator.v1 = (lammpsplugin_factory1 *) &pairzerocreator; - plugin.handle = handle; - (*register_plugin)(&plugin,lmp); + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); // register zero2 bond style - plugin.style = "bond"; - plugin.info = "Zero2 variant bond style v1.0"; + plugin.style = "bond"; + plugin.info = "Zero2 variant bond style v1.0"; plugin.creator.v1 = (lammpsplugin_factory1 *) &bondzerocreator; - (*register_plugin)(&plugin,lmp); + (*register_plugin)(&plugin, lmp); // register zero2 angle style - plugin.style = "angle"; - plugin.info = "Zero2 variant angle style v1.0"; + plugin.style = "angle"; + plugin.info = "Zero2 variant angle style v1.0"; plugin.creator.v1 = (lammpsplugin_factory1 *) &anglezerocreator; - (*register_plugin)(&plugin,lmp); + (*register_plugin)(&plugin, lmp); // register zero2 dihedral style - plugin.style = "dihedral"; - plugin.info = "Zero2 variant dihedral style v1.0"; + plugin.style = "dihedral"; + plugin.info = "Zero2 variant dihedral style v1.0"; plugin.creator.v1 = (lammpsplugin_factory1 *) &dihedralzerocreator; - (*register_plugin)(&plugin,lmp); + (*register_plugin)(&plugin, lmp); // register zero2 improper style - plugin.style = "improper"; - plugin.info = "Zero2 variant improper style v1.0"; + plugin.style = "improper"; + plugin.info = "Zero2 variant improper style v1.0"; plugin.creator.v1 = (lammpsplugin_factory1 *) &improperzerocreator; - (*register_plugin)(&plugin,lmp); + (*register_plugin)(&plugin, lmp); } From d1941392d324fa63cf476dbd3b871a211a72b46c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 5 May 2021 23:53:38 -0400 Subject: [PATCH 010/125] disable clang-format for all existing .cpp files (for now) --- src/ASPHERE/compute_erotate_asphere.cpp | 1 + src/ASPHERE/compute_temp_asphere.cpp | 1 + src/ASPHERE/fix_nh_asphere.cpp | 1 + src/ASPHERE/fix_nph_asphere.cpp | 1 + src/ASPHERE/fix_npt_asphere.cpp | 1 + src/ASPHERE/fix_nve_asphere.cpp | 1 + src/ASPHERE/fix_nve_asphere_noforce.cpp | 1 + src/ASPHERE/fix_nve_line.cpp | 1 + src/ASPHERE/fix_nve_tri.cpp | 1 + src/ASPHERE/fix_nvt_asphere.cpp | 1 + src/ASPHERE/pair_gayberne.cpp | 1 + src/ASPHERE/pair_line_lj.cpp | 1 + src/ASPHERE/pair_resquared.cpp | 1 + src/ASPHERE/pair_tri_lj.cpp | 1 + src/BODY/body_nparticle.cpp | 1 + src/BODY/body_rounded_polygon.cpp | 1 + src/BODY/body_rounded_polyhedron.cpp | 1 + src/BODY/compute_body_local.cpp | 1 + src/BODY/compute_temp_body.cpp | 1 + src/BODY/fix_nh_body.cpp | 1 + src/BODY/fix_nph_body.cpp | 1 + src/BODY/fix_npt_body.cpp | 1 + src/BODY/fix_nve_body.cpp | 1 + src/BODY/fix_nvt_body.cpp | 1 + src/BODY/fix_wall_body_polygon.cpp | 1 + src/BODY/fix_wall_body_polyhedron.cpp | 1 + src/BODY/pair_body_nparticle.cpp | 1 + src/BODY/pair_body_rounded_polygon.cpp | 1 + src/BODY/pair_body_rounded_polyhedron.cpp | 1 + src/CLASS2/angle_class2.cpp | 1 + src/CLASS2/bond_class2.cpp | 1 + src/CLASS2/dihedral_class2.cpp | 1 + src/CLASS2/improper_class2.cpp | 1 + src/CLASS2/pair_lj_class2.cpp | 1 + src/CLASS2/pair_lj_class2_coul_cut.cpp | 1 + src/CLASS2/pair_lj_class2_coul_long.cpp | 1 + src/COLLOID/fix_wall_colloid.cpp | 1 + src/COLLOID/pair_brownian.cpp | 1 + src/COLLOID/pair_brownian_poly.cpp | 1 + src/COLLOID/pair_colloid.cpp | 1 + src/COLLOID/pair_lubricate.cpp | 1 + src/COLLOID/pair_lubricateU.cpp | 1 + src/COLLOID/pair_lubricateU_poly.cpp | 1 + src/COLLOID/pair_lubricate_poly.cpp | 1 + src/COLLOID/pair_yukawa_colloid.cpp | 1 + src/COMPRESS/dump_atom_gz.cpp | 1 + src/COMPRESS/dump_atom_zstd.cpp | 1 + src/COMPRESS/dump_cfg_gz.cpp | 1 + src/COMPRESS/dump_cfg_zstd.cpp | 1 + src/COMPRESS/dump_custom_gz.cpp | 1 + src/COMPRESS/dump_custom_zstd.cpp | 1 + src/COMPRESS/dump_local_gz.cpp | 1 + src/COMPRESS/dump_local_zstd.cpp | 1 + src/COMPRESS/dump_xyz_gz.cpp | 1 + src/COMPRESS/dump_xyz_zstd.cpp | 1 + src/COMPRESS/gz_file_writer.cpp | 1 + src/COMPRESS/zstd_file_writer.cpp | 1 + src/CORESHELL/compute_temp_cs.cpp | 1 + src/CORESHELL/pair_born_coul_dsf_cs.cpp | 1 + src/CORESHELL/pair_born_coul_long_cs.cpp | 1 + src/CORESHELL/pair_born_coul_wolf_cs.cpp | 1 + src/CORESHELL/pair_buck_coul_long_cs.cpp | 1 + src/CORESHELL/pair_coul_long_cs.cpp | 1 + src/CORESHELL/pair_coul_wolf_cs.cpp | 1 + src/CORESHELL/pair_lj_class2_coul_long_cs.cpp | 1 + src/CORESHELL/pair_lj_cut_coul_long_cs.cpp | 1 + src/DIPOLE/atom_vec_dipole.cpp | 1 + src/DIPOLE/pair_lj_cut_dipole_cut.cpp | 1 + src/DIPOLE/pair_lj_cut_dipole_long.cpp | 1 + src/DIPOLE/pair_lj_long_dipole_long.cpp | 1 + src/GPU/fix_gpu.cpp | 1 + src/GPU/fix_nh_gpu.cpp | 1 + src/GPU/fix_npt_gpu.cpp | 1 + src/GPU/fix_nve_asphere_gpu.cpp | 1 + src/GPU/fix_nve_gpu.cpp | 1 + src/GPU/fix_nvt_gpu.cpp | 1 + src/GPU/pair_beck_gpu.cpp | 1 + src/GPU/pair_born_coul_long_cs_gpu.cpp | 1 + src/GPU/pair_born_coul_long_gpu.cpp | 1 + src/GPU/pair_born_coul_wolf_cs_gpu.cpp | 1 + src/GPU/pair_born_coul_wolf_gpu.cpp | 1 + src/GPU/pair_born_gpu.cpp | 1 + src/GPU/pair_buck_coul_cut_gpu.cpp | 1 + src/GPU/pair_buck_coul_long_gpu.cpp | 1 + src/GPU/pair_buck_gpu.cpp | 1 + src/GPU/pair_colloid_gpu.cpp | 1 + src/GPU/pair_coul_cut_gpu.cpp | 1 + src/GPU/pair_coul_debye_gpu.cpp | 1 + src/GPU/pair_coul_dsf_gpu.cpp | 1 + src/GPU/pair_coul_long_cs_gpu.cpp | 1 + src/GPU/pair_coul_long_gpu.cpp | 1 + src/GPU/pair_dpd_gpu.cpp | 1 + src/GPU/pair_dpd_tstat_gpu.cpp | 1 + src/GPU/pair_eam_alloy_gpu.cpp | 1 + src/GPU/pair_eam_fs_gpu.cpp | 1 + src/GPU/pair_eam_gpu.cpp | 1 + src/GPU/pair_gauss_gpu.cpp | 1 + src/GPU/pair_gayberne_gpu.cpp | 1 + src/GPU/pair_lj96_cut_gpu.cpp | 1 + src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp | 1 + src/GPU/pair_lj_charmm_coul_long_gpu.cpp | 1 + src/GPU/pair_lj_class2_coul_long_gpu.cpp | 1 + src/GPU/pair_lj_class2_gpu.cpp | 1 + src/GPU/pair_lj_cubic_gpu.cpp | 1 + src/GPU/pair_lj_cut_coul_cut_gpu.cpp | 1 + src/GPU/pair_lj_cut_coul_debye_gpu.cpp | 1 + src/GPU/pair_lj_cut_coul_dsf_gpu.cpp | 1 + src/GPU/pair_lj_cut_coul_long_gpu.cpp | 1 + src/GPU/pair_lj_cut_coul_msm_gpu.cpp | 1 + src/GPU/pair_lj_cut_dipole_cut_gpu.cpp | 1 + src/GPU/pair_lj_cut_dipole_long_gpu.cpp | 1 + src/GPU/pair_lj_cut_gpu.cpp | 1 + src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 1 + src/GPU/pair_lj_expand_coul_long_gpu.cpp | 1 + src/GPU/pair_lj_expand_gpu.cpp | 1 + src/GPU/pair_lj_gromacs_gpu.cpp | 1 + src/GPU/pair_lj_sdk_coul_long_gpu.cpp | 1 + src/GPU/pair_lj_sdk_gpu.cpp | 1 + src/GPU/pair_lj_sf_dipole_sf_gpu.cpp | 1 + src/GPU/pair_mie_cut_gpu.cpp | 1 + src/GPU/pair_morse_gpu.cpp | 1 + src/GPU/pair_resquared_gpu.cpp | 1 + src/GPU/pair_soft_gpu.cpp | 1 + src/GPU/pair_sw_gpu.cpp | 1 + src/GPU/pair_table_gpu.cpp | 1 + src/GPU/pair_tersoff_gpu.cpp | 1 + src/GPU/pair_tersoff_mod_gpu.cpp | 1 + src/GPU/pair_tersoff_zbl_gpu.cpp | 1 + src/GPU/pair_ufm_gpu.cpp | 1 + src/GPU/pair_vashishta_gpu.cpp | 1 + src/GPU/pair_yukawa_colloid_gpu.cpp | 1 + src/GPU/pair_yukawa_gpu.cpp | 1 + src/GPU/pair_zbl_gpu.cpp | 1 + src/GPU/pppm_gpu.cpp | 1 + src/GRANULAR/fix_freeze.cpp | 1 + src/GRANULAR/fix_pour.cpp | 1 + src/GRANULAR/fix_wall_gran.cpp | 1 + src/GRANULAR/fix_wall_gran_region.cpp | 1 + src/GRANULAR/pair_gran_hertz_history.cpp | 1 + src/GRANULAR/pair_gran_hooke.cpp | 1 + src/GRANULAR/pair_gran_hooke_history.cpp | 1 + src/GRANULAR/pair_granular.cpp | 1 + src/KIM/fix_store_kim.cpp | 1 + src/KIM/kim_command.cpp | 1 + src/KIM/kim_init.cpp | 1 + src/KIM/kim_interactions.cpp | 1 + src/KIM/kim_param.cpp | 1 + src/KIM/kim_property.cpp | 1 + src/KIM/kim_query.cpp | 1 + src/KIM/kim_units.cpp | 1 + src/KIM/pair_kim.cpp | 1 + src/KOKKOS/angle_charmm_kokkos.cpp | 1 + src/KOKKOS/angle_class2_kokkos.cpp | 1 + src/KOKKOS/angle_cosine_kokkos.cpp | 1 + src/KOKKOS/angle_harmonic_kokkos.cpp | 1 + src/KOKKOS/atom_kokkos.cpp | 1 + src/KOKKOS/atom_vec_angle_kokkos.cpp | 1 + src/KOKKOS/atom_vec_atomic_kokkos.cpp | 1 + src/KOKKOS/atom_vec_bond_kokkos.cpp | 1 + src/KOKKOS/atom_vec_charge_kokkos.cpp | 1 + src/KOKKOS/atom_vec_dpd_kokkos.cpp | 1 + src/KOKKOS/atom_vec_full_kokkos.cpp | 1 + src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 1 + src/KOKKOS/atom_vec_kokkos.cpp | 1 + src/KOKKOS/atom_vec_molecular_kokkos.cpp | 1 + src/KOKKOS/atom_vec_sphere_kokkos.cpp | 1 + src/KOKKOS/atom_vec_spin_kokkos.cpp | 1 + src/KOKKOS/bond_class2_kokkos.cpp | 1 + src/KOKKOS/bond_fene_kokkos.cpp | 1 + src/KOKKOS/bond_harmonic_kokkos.cpp | 1 + src/KOKKOS/comm_kokkos.cpp | 1 + src/KOKKOS/comm_tiled_kokkos.cpp | 1 + src/KOKKOS/compute_coord_atom_kokkos.cpp | 1 + src/KOKKOS/compute_orientorder_atom_kokkos.cpp | 1 + src/KOKKOS/compute_temp_kokkos.cpp | 1 + src/KOKKOS/dihedral_charmm_kokkos.cpp | 1 + src/KOKKOS/dihedral_class2_kokkos.cpp | 1 + src/KOKKOS/dihedral_harmonic_kokkos.cpp | 1 + src/KOKKOS/dihedral_opls_kokkos.cpp | 1 + src/KOKKOS/domain_kokkos.cpp | 1 + src/KOKKOS/fft3d_kokkos.cpp | 1 + src/KOKKOS/fix_deform_kokkos.cpp | 1 + src/KOKKOS/fix_dpd_energy_kokkos.cpp | 1 + src/KOKKOS/fix_enforce2d_kokkos.cpp | 1 + src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 1 + src/KOKKOS/fix_freeze_kokkos.cpp | 1 + src/KOKKOS/fix_gravity_kokkos.cpp | 1 + src/KOKKOS/fix_langevin_kokkos.cpp | 1 + src/KOKKOS/fix_minimize_kokkos.cpp | 1 + src/KOKKOS/fix_momentum_kokkos.cpp | 1 + src/KOKKOS/fix_neigh_history_kokkos.cpp | 1 + src/KOKKOS/fix_nh_kokkos.cpp | 1 + src/KOKKOS/fix_nph_kokkos.cpp | 1 + src/KOKKOS/fix_npt_kokkos.cpp | 1 + src/KOKKOS/fix_nve_kokkos.cpp | 1 + src/KOKKOS/fix_nve_sphere_kokkos.cpp | 1 + src/KOKKOS/fix_nvt_kokkos.cpp | 1 + src/KOKKOS/fix_property_atom_kokkos.cpp | 1 + src/KOKKOS/fix_qeq_reax_kokkos.cpp | 1 + src/KOKKOS/fix_reaxc_bonds_kokkos.cpp | 1 + src/KOKKOS/fix_reaxc_species_kokkos.cpp | 1 + src/KOKKOS/fix_rx_kokkos.cpp | 1 + src/KOKKOS/fix_setforce_kokkos.cpp | 1 + src/KOKKOS/fix_shake_kokkos.cpp | 1 + src/KOKKOS/fix_shardlow_kokkos.cpp | 1 + src/KOKKOS/fix_wall_lj93_kokkos.cpp | 1 + src/KOKKOS/fix_wall_reflect_kokkos.cpp | 1 + src/KOKKOS/gridcomm_kokkos.cpp | 1 + src/KOKKOS/improper_class2_kokkos.cpp | 1 + src/KOKKOS/improper_harmonic_kokkos.cpp | 1 + src/KOKKOS/kissfft_kokkos.cpp | 1 + src/KOKKOS/kokkos.cpp | 1 + src/KOKKOS/math_special_kokkos.cpp | 1 + src/KOKKOS/min_cg_kokkos.cpp | 1 + src/KOKKOS/min_kokkos.cpp | 1 + src/KOKKOS/min_linesearch_kokkos.cpp | 1 + src/KOKKOS/modify_kokkos.cpp | 1 + src/KOKKOS/nbin_kokkos.cpp | 1 + src/KOKKOS/nbin_ssa_kokkos.cpp | 1 + src/KOKKOS/neigh_bond_kokkos.cpp | 1 + src/KOKKOS/neigh_list_kokkos.cpp | 1 + src/KOKKOS/neighbor_kokkos.cpp | 1 + src/KOKKOS/npair_copy_kokkos.cpp | 1 + src/KOKKOS/npair_halffull_kokkos.cpp | 1 + src/KOKKOS/npair_kokkos.cpp | 1 + src/KOKKOS/npair_skip_kokkos.cpp | 1 + src/KOKKOS/npair_ssa_kokkos.cpp | 1 + src/KOKKOS/pair_buck_coul_cut_kokkos.cpp | 1 + src/KOKKOS/pair_buck_coul_long_kokkos.cpp | 1 + src/KOKKOS/pair_buck_kokkos.cpp | 1 + src/KOKKOS/pair_coul_cut_kokkos.cpp | 1 + src/KOKKOS/pair_coul_debye_kokkos.cpp | 1 + src/KOKKOS/pair_coul_dsf_kokkos.cpp | 1 + src/KOKKOS/pair_coul_long_kokkos.cpp | 1 + src/KOKKOS/pair_coul_wolf_kokkos.cpp | 1 + src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 1 + src/KOKKOS/pair_eam_alloy_kokkos.cpp | 1 + src/KOKKOS/pair_eam_fs_kokkos.cpp | 1 + src/KOKKOS/pair_eam_kokkos.cpp | 1 + src/KOKKOS/pair_exp6_rx_kokkos.cpp | 1 + src/KOKKOS/pair_gran_hooke_history_kokkos.cpp | 1 + src/KOKKOS/pair_hybrid_kokkos.cpp | 1 + src/KOKKOS/pair_hybrid_overlay_kokkos.cpp | 1 + src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp | 1 + src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp | 1 + src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp | 1 + src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp | 1 + src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp | 1 + src/KOKKOS/pair_lj_class2_kokkos.cpp | 1 + src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp | 1 + src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp | 1 + src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp | 1 + src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp | 1 + src/KOKKOS/pair_lj_cut_kokkos.cpp | 1 + src/KOKKOS/pair_lj_expand_kokkos.cpp | 1 + src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp | 1 + src/KOKKOS/pair_lj_gromacs_kokkos.cpp | 1 + src/KOKKOS/pair_lj_sdk_kokkos.cpp | 1 + src/KOKKOS/pair_morse_kokkos.cpp | 1 + src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 1 + src/KOKKOS/pair_reaxc_kokkos.cpp | 1 + src/KOKKOS/pair_snap_kokkos.cpp | 1 + src/KOKKOS/pair_sw_kokkos.cpp | 1 + src/KOKKOS/pair_table_kokkos.cpp | 1 + src/KOKKOS/pair_table_rx_kokkos.cpp | 1 + src/KOKKOS/pair_tersoff_kokkos.cpp | 1 + src/KOKKOS/pair_tersoff_mod_kokkos.cpp | 1 + src/KOKKOS/pair_tersoff_zbl_kokkos.cpp | 1 + src/KOKKOS/pair_vashishta_kokkos.cpp | 1 + src/KOKKOS/pair_yukawa_kokkos.cpp | 1 + src/KOKKOS/pair_zbl_kokkos.cpp | 1 + src/KOKKOS/pppm_kokkos.cpp | 1 + src/KOKKOS/rand_pool_wrap_kokkos.cpp | 1 + src/KOKKOS/region_block_kokkos.cpp | 1 + src/KOKKOS/remap_kokkos.cpp | 1 + src/KOKKOS/verlet_kokkos.cpp | 1 + src/KSPACE/ewald.cpp | 1 + src/KSPACE/ewald_dipole.cpp | 1 + src/KSPACE/ewald_dipole_spin.cpp | 1 + src/KSPACE/ewald_disp.cpp | 1 + src/KSPACE/fft3d.cpp | 1 + src/KSPACE/fft3d_wrap.cpp | 1 + src/KSPACE/fix_tune_kspace.cpp | 1 + src/KSPACE/gridcomm.cpp | 1 + src/KSPACE/msm.cpp | 1 + src/KSPACE/msm_cg.cpp | 1 + src/KSPACE/pair_born_coul_long.cpp | 1 + src/KSPACE/pair_born_coul_msm.cpp | 1 + src/KSPACE/pair_buck_coul_long.cpp | 1 + src/KSPACE/pair_buck_coul_msm.cpp | 1 + src/KSPACE/pair_buck_long_coul_long.cpp | 1 + src/KSPACE/pair_coul_long.cpp | 1 + src/KSPACE/pair_coul_msm.cpp | 1 + src/KSPACE/pair_lj_charmm_coul_long.cpp | 1 + src/KSPACE/pair_lj_charmm_coul_msm.cpp | 1 + src/KSPACE/pair_lj_charmmfsw_coul_long.cpp | 1 + src/KSPACE/pair_lj_cut_coul_long.cpp | 1 + src/KSPACE/pair_lj_cut_coul_msm.cpp | 1 + src/KSPACE/pair_lj_cut_tip4p_long.cpp | 1 + src/KSPACE/pair_lj_long_coul_long.cpp | 1 + src/KSPACE/pair_lj_long_tip4p_long.cpp | 1 + src/KSPACE/pair_tip4p_long.cpp | 1 + src/KSPACE/pppm.cpp | 1 + src/KSPACE/pppm_cg.cpp | 1 + src/KSPACE/pppm_dipole.cpp | 1 + src/KSPACE/pppm_dipole_spin.cpp | 1 + src/KSPACE/pppm_disp.cpp | 1 + src/KSPACE/pppm_disp_tip4p.cpp | 1 + src/KSPACE/pppm_stagger.cpp | 1 + src/KSPACE/pppm_tip4p.cpp | 1 + src/KSPACE/remap.cpp | 1 + src/KSPACE/remap_wrap.cpp | 1 + src/LATTE/fix_latte.cpp | 1 + src/MANYBODY/fix_qeq_comb.cpp | 1 + src/MANYBODY/pair_adp.cpp | 1 + src/MANYBODY/pair_airebo.cpp | 1 + src/MANYBODY/pair_airebo_morse.cpp | 1 + src/MANYBODY/pair_atm.cpp | 1 + src/MANYBODY/pair_bop.cpp | 1 + src/MANYBODY/pair_comb.cpp | 1 + src/MANYBODY/pair_comb3.cpp | 1 + src/MANYBODY/pair_eam.cpp | 1 + src/MANYBODY/pair_eam_alloy.cpp | 1 + src/MANYBODY/pair_eam_cd.cpp | 1 + src/MANYBODY/pair_eam_fs.cpp | 1 + src/MANYBODY/pair_eam_he.cpp | 1 + src/MANYBODY/pair_eim.cpp | 1 + src/MANYBODY/pair_gw.cpp | 1 + src/MANYBODY/pair_gw_zbl.cpp | 1 + src/MANYBODY/pair_lcbop.cpp | 1 + src/MANYBODY/pair_nb3b_harmonic.cpp | 1 + src/MANYBODY/pair_polymorphic.cpp | 1 + src/MANYBODY/pair_rebo.cpp | 1 + src/MANYBODY/pair_sw.cpp | 1 + src/MANYBODY/pair_tersoff.cpp | 1 + src/MANYBODY/pair_tersoff_mod.cpp | 1 + src/MANYBODY/pair_tersoff_mod_c.cpp | 1 + src/MANYBODY/pair_tersoff_zbl.cpp | 1 + src/MANYBODY/pair_vashishta.cpp | 1 + src/MANYBODY/pair_vashishta_table.cpp | 1 + src/MC/fix_atom_swap.cpp | 1 + src/MC/fix_bond_break.cpp | 1 + src/MC/fix_bond_create.cpp | 1 + src/MC/fix_bond_create_angle.cpp | 1 + src/MC/fix_bond_swap.cpp | 1 + src/MC/fix_charge_regulation.cpp | 1 + src/MC/fix_gcmc.cpp | 1 + src/MC/fix_tfmc.cpp | 1 + src/MC/fix_widom.cpp | 1 + src/MC/pair_dsmc.cpp | 1 + src/MESSAGE/fix_client_md.cpp | 1 + src/MESSAGE/message.cpp | 1 + src/MESSAGE/server.cpp | 1 + src/MESSAGE/server_mc.cpp | 1 + src/MESSAGE/server_md.cpp | 1 + src/MISC/compute_msd_nongauss.cpp | 1 + src/MISC/compute_ti.cpp | 1 + src/MISC/dump_xtc.cpp | 1 + src/MISC/fix_deposit.cpp | 1 + src/MISC/fix_efield.cpp | 1 + src/MISC/fix_evaporate.cpp | 1 + src/MISC/fix_gld.cpp | 1 + src/MISC/fix_oneway.cpp | 1 + src/MISC/fix_orient_bcc.cpp | 1 + src/MISC/fix_orient_fcc.cpp | 1 + src/MISC/fix_thermal_conductivity.cpp | 1 + src/MISC/fix_ttm.cpp | 1 + src/MISC/fix_viscosity.cpp | 1 + src/MISC/pair_nm_cut.cpp | 1 + src/MISC/pair_nm_cut_coul_cut.cpp | 1 + src/MISC/pair_nm_cut_coul_long.cpp | 1 + src/MISC/xdr_compat.cpp | 1 + src/MLIAP/compute_mliap.cpp | 1 + src/MLIAP/mliap_data.cpp | 1 + src/MLIAP/mliap_descriptor.cpp | 1 + src/MLIAP/mliap_descriptor_snap.cpp | 1 + src/MLIAP/mliap_model.cpp | 1 + src/MLIAP/mliap_model_linear.cpp | 1 + src/MLIAP/mliap_model_nn.cpp | 1 + src/MLIAP/mliap_model_python.cpp | 1 + src/MLIAP/mliap_model_quadratic.cpp | 1 + src/MLIAP/pair_mliap.cpp | 1 + src/MOLECULE/angle_charmm.cpp | 1 + src/MOLECULE/angle_cosine.cpp | 1 + src/MOLECULE/angle_cosine_delta.cpp | 1 + src/MOLECULE/angle_cosine_periodic.cpp | 1 + src/MOLECULE/angle_cosine_squared.cpp | 1 + src/MOLECULE/angle_harmonic.cpp | 1 + src/MOLECULE/angle_table.cpp | 1 + src/MOLECULE/atom_vec_angle.cpp | 1 + src/MOLECULE/atom_vec_bond.cpp | 1 + src/MOLECULE/atom_vec_full.cpp | 1 + src/MOLECULE/atom_vec_molecular.cpp | 1 + src/MOLECULE/atom_vec_template.cpp | 1 + src/MOLECULE/bond_fene.cpp | 1 + src/MOLECULE/bond_fene_expand.cpp | 1 + src/MOLECULE/bond_gromos.cpp | 1 + src/MOLECULE/bond_harmonic.cpp | 1 + src/MOLECULE/bond_morse.cpp | 1 + src/MOLECULE/bond_nonlinear.cpp | 1 + src/MOLECULE/bond_quartic.cpp | 1 + src/MOLECULE/bond_table.cpp | 1 + src/MOLECULE/dihedral_charmm.cpp | 1 + src/MOLECULE/dihedral_charmmfsw.cpp | 1 + src/MOLECULE/dihedral_harmonic.cpp | 1 + src/MOLECULE/dihedral_helix.cpp | 1 + src/MOLECULE/dihedral_multi_harmonic.cpp | 1 + src/MOLECULE/dihedral_opls.cpp | 1 + src/MOLECULE/fix_cmap.cpp | 1 + src/MOLECULE/improper_cvff.cpp | 1 + src/MOLECULE/improper_harmonic.cpp | 1 + src/MOLECULE/improper_umbrella.cpp | 1 + src/MOLECULE/pair_hbond_dreiding_lj.cpp | 1 + src/MOLECULE/pair_hbond_dreiding_morse.cpp | 1 + src/MOLECULE/pair_lj_charmm_coul_charmm.cpp | 1 + src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp | 1 + src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp | 1 + src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 1 + src/MOLECULE/pair_tip4p_cut.cpp | 1 + src/MPIIO/dump_atom_mpiio.cpp | 1 + src/MPIIO/dump_cfg_mpiio.cpp | 1 + src/MPIIO/dump_custom_mpiio.cpp | 1 + src/MPIIO/dump_xyz_mpiio.cpp | 1 + src/MPIIO/restart_mpiio.cpp | 1 + src/MSCG/fix_mscg.cpp | 1 + src/OPT/pair_eam_alloy_opt.cpp | 1 + src/OPT/pair_eam_fs_opt.cpp | 1 + src/OPT/pair_eam_opt.cpp | 1 + src/OPT/pair_lj_charmm_coul_long_opt.cpp | 1 + src/OPT/pair_lj_cut_coul_long_opt.cpp | 1 + src/OPT/pair_lj_cut_opt.cpp | 1 + src/OPT/pair_lj_cut_tip4p_long_opt.cpp | 1 + src/OPT/pair_lj_long_coul_long_opt.cpp | 1 + src/OPT/pair_morse_opt.cpp | 1 + src/OPT/pair_ufm_opt.cpp | 1 + src/PERI/atom_vec_peri.cpp | 1 + src/PERI/compute_damage_atom.cpp | 1 + src/PERI/compute_dilatation_atom.cpp | 1 + src/PERI/compute_plasticity_atom.cpp | 1 + src/PERI/fix_peri_neigh.cpp | 1 + src/PERI/pair_peri_eps.cpp | 1 + src/PERI/pair_peri_lps.cpp | 1 + src/PERI/pair_peri_pmb.cpp | 1 + src/PERI/pair_peri_ves.cpp | 1 + src/PLUGIN/plugin.cpp | 1 + src/POEMS/fix_poems.cpp | 1 + src/PYTHON/fix_python_invoke.cpp | 1 + src/PYTHON/fix_python_move.cpp | 1 + src/PYTHON/pair_python.cpp | 1 + src/PYTHON/python_impl.cpp | 1 + src/QEQ/fix_qeq.cpp | 1 + src/QEQ/fix_qeq_dynamic.cpp | 1 + src/QEQ/fix_qeq_fire.cpp | 1 + src/QEQ/fix_qeq_point.cpp | 1 + src/QEQ/fix_qeq_shielded.cpp | 1 + src/QEQ/fix_qeq_slater.cpp | 1 + src/REPLICA/compute_event_displace.cpp | 1 + src/REPLICA/fix_event.cpp | 1 + src/REPLICA/fix_event_hyper.cpp | 1 + src/REPLICA/fix_event_prd.cpp | 1 + src/REPLICA/fix_event_tad.cpp | 1 + src/REPLICA/fix_hyper.cpp | 1 + src/REPLICA/fix_hyper_global.cpp | 1 + src/REPLICA/fix_hyper_local.cpp | 1 + src/REPLICA/fix_neb.cpp | 1 + src/REPLICA/hyper.cpp | 1 + src/REPLICA/neb.cpp | 1 + src/REPLICA/prd.cpp | 1 + src/REPLICA/tad.cpp | 1 + src/REPLICA/temper.cpp | 1 + src/REPLICA/verlet_split.cpp | 1 + src/RIGID/compute_erotate_rigid.cpp | 1 + src/RIGID/compute_ke_rigid.cpp | 1 + src/RIGID/compute_rigid_local.cpp | 1 + src/RIGID/fix_ehex.cpp | 1 + src/RIGID/fix_rattle.cpp | 1 + src/RIGID/fix_rigid.cpp | 1 + src/RIGID/fix_rigid_nh.cpp | 1 + src/RIGID/fix_rigid_nh_small.cpp | 1 + src/RIGID/fix_rigid_nph.cpp | 1 + src/RIGID/fix_rigid_nph_small.cpp | 1 + src/RIGID/fix_rigid_npt.cpp | 1 + src/RIGID/fix_rigid_npt_small.cpp | 1 + src/RIGID/fix_rigid_nve.cpp | 1 + src/RIGID/fix_rigid_nve_small.cpp | 1 + src/RIGID/fix_rigid_nvt.cpp | 1 + src/RIGID/fix_rigid_nvt_small.cpp | 1 + src/RIGID/fix_rigid_small.cpp | 1 + src/RIGID/fix_shake.cpp | 1 + src/SHOCK/fix_append_atoms.cpp | 1 + src/SHOCK/fix_msst.cpp | 1 + src/SHOCK/fix_nphug.cpp | 1 + src/SHOCK/fix_wall_piston.cpp | 1 + src/SNAP/compute_sna_atom.cpp | 1 + src/SNAP/compute_snad_atom.cpp | 1 + src/SNAP/compute_snap.cpp | 1 + src/SNAP/compute_snav_atom.cpp | 1 + src/SNAP/pair_snap.cpp | 1 + src/SNAP/sna.cpp | 1 + src/SPIN/atom_vec_spin.cpp | 1 + src/SPIN/compute_spin.cpp | 1 + src/SPIN/fix_langevin_spin.cpp | 1 + src/SPIN/fix_neb_spin.cpp | 1 + src/SPIN/fix_nve_spin.cpp | 1 + src/SPIN/fix_precession_spin.cpp | 1 + src/SPIN/fix_setforce_spin.cpp | 1 + src/SPIN/min_spin.cpp | 1 + src/SPIN/min_spin_cg.cpp | 1 + src/SPIN/min_spin_lbfgs.cpp | 1 + src/SPIN/neb_spin.cpp | 1 + src/SPIN/pair_spin.cpp | 1 + src/SPIN/pair_spin_dipole_cut.cpp | 1 + src/SPIN/pair_spin_dipole_long.cpp | 1 + src/SPIN/pair_spin_dmi.cpp | 1 + src/SPIN/pair_spin_exchange.cpp | 1 + src/SPIN/pair_spin_exchange_biquadratic.cpp | 1 + src/SPIN/pair_spin_magelec.cpp | 1 + src/SPIN/pair_spin_neel.cpp | 1 + src/SRD/fix_srd.cpp | 1 + src/SRD/fix_wall_srd.cpp | 1 + src/USER-ADIOS/dump_atom_adios.cpp | 1 + src/USER-ADIOS/dump_custom_adios.cpp | 1 + src/USER-ADIOS/reader_adios.cpp | 1 + src/USER-ATC/fix_atc.cpp | 1 + src/USER-AWPMD/atom_vec_wavepacket.cpp | 1 + src/USER-AWPMD/fix_nve_awpmd.cpp | 1 + src/USER-AWPMD/pair_awpmd_cut.cpp | 1 + src/USER-BOCS/compute_pressure_bocs.cpp | 1 + src/USER-BOCS/fix_bocs.cpp | 1 + src/USER-CGDNA/bond_oxdna2_fene.cpp | 1 + src/USER-CGDNA/bond_oxdna_fene.cpp | 1 + src/USER-CGDNA/bond_oxrna2_fene.cpp | 1 + src/USER-CGDNA/fix_nve_dot.cpp | 1 + src/USER-CGDNA/fix_nve_dotc_langevin.cpp | 1 + src/USER-CGDNA/pair_oxdna2_coaxstk.cpp | 1 + src/USER-CGDNA/pair_oxdna2_dh.cpp | 1 + src/USER-CGDNA/pair_oxdna2_excv.cpp | 1 + src/USER-CGDNA/pair_oxdna_coaxstk.cpp | 1 + src/USER-CGDNA/pair_oxdna_excv.cpp | 1 + src/USER-CGDNA/pair_oxdna_hbond.cpp | 1 + src/USER-CGDNA/pair_oxdna_stk.cpp | 1 + src/USER-CGDNA/pair_oxdna_xstk.cpp | 1 + src/USER-CGDNA/pair_oxrna2_dh.cpp | 1 + src/USER-CGDNA/pair_oxrna2_excv.cpp | 1 + src/USER-CGDNA/pair_oxrna2_hbond.cpp | 1 + src/USER-CGDNA/pair_oxrna2_stk.cpp | 1 + src/USER-CGDNA/pair_oxrna2_xstk.cpp | 1 + src/USER-CGSDK/angle_sdk.cpp | 1 + src/USER-CGSDK/pair_lj_sdk.cpp | 1 + src/USER-CGSDK/pair_lj_sdk_coul_long.cpp | 1 + src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp | 1 + src/USER-COLVARS/colvarproxy_lammps.cpp | 1 + src/USER-COLVARS/fix_colvars.cpp | 1 + src/USER-COLVARS/group_ndx.cpp | 1 + src/USER-COLVARS/ndx_group.cpp | 1 + src/USER-DIFFRACTION/compute_saed.cpp | 1 + src/USER-DIFFRACTION/compute_xrd.cpp | 1 + src/USER-DIFFRACTION/fix_saed_vtk.cpp | 1 + src/USER-DPD/atom_vec_dpd.cpp | 1 + src/USER-DPD/compute_dpd.cpp | 1 + src/USER-DPD/compute_dpd_atom.cpp | 1 + src/USER-DPD/fix_dpd_energy.cpp | 1 + src/USER-DPD/fix_eos_cv.cpp | 1 + src/USER-DPD/fix_eos_table.cpp | 1 + src/USER-DPD/fix_eos_table_rx.cpp | 1 + src/USER-DPD/fix_rx.cpp | 1 + src/USER-DPD/fix_shardlow.cpp | 1 + src/USER-DPD/nbin_ssa.cpp | 1 + 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src/fix_temp_berendsen.cpp | 1 + src/fix_temp_csld.cpp | 1 + src/fix_temp_csvr.cpp | 1 + src/fix_temp_rescale.cpp | 1 + src/fix_tmd.cpp | 1 + src/fix_vector.cpp | 1 + src/fix_viscous.cpp | 1 + src/fix_wall.cpp | 1 + src/fix_wall_harmonic.cpp | 1 + src/fix_wall_lj1043.cpp | 1 + src/fix_wall_lj126.cpp | 1 + src/fix_wall_lj93.cpp | 1 + src/fix_wall_morse.cpp | 1 + src/fix_wall_reflect.cpp | 1 + src/fix_wall_region.cpp | 1 + src/fmtlib_format.cpp | 1 + src/fmtlib_os.cpp | 1 + src/force.cpp | 1 + src/group.cpp | 1 + src/hashlittle.cpp | 1 + src/image.cpp | 1 + src/imbalance.cpp | 1 + src/imbalance_group.cpp | 1 + src/imbalance_neigh.cpp | 1 + src/imbalance_store.cpp | 1 + src/imbalance_time.cpp | 1 + src/imbalance_var.cpp | 1 + src/improper.cpp | 1 + src/improper_deprecated.cpp | 1 + src/improper_hybrid.cpp | 1 + src/improper_zero.cpp | 1 + src/info.cpp | 1 + src/input.cpp | 1 + src/integrate.cpp | 1 + src/irregular.cpp | 1 + src/kspace.cpp | 1 + src/kspace_deprecated.cpp | 1 + src/lammps.cpp | 1 + src/lattice.cpp | 1 + src/library.cpp | 1 + src/lmppython.cpp | 1 + src/main.cpp | 1 + src/math_eigen.cpp | 1 + src/math_extra.cpp | 1 + src/math_special.cpp | 1 + src/memory.cpp | 1 + src/min.cpp | 1 + src/min_cg.cpp | 1 + src/min_fire.cpp | 1 + src/min_fire_old.cpp | 1 + src/min_hftn.cpp | 1 + src/min_linesearch.cpp | 1 + src/min_quickmin.cpp | 1 + src/min_sd.cpp | 1 + src/minimize.cpp | 1 + src/modify.cpp | 1 + src/molecule.cpp | 1 + src/my_page.cpp | 1 + src/my_pool_chunk.cpp | 1 + src/nbin.cpp | 1 + src/nbin_standard.cpp | 1 + src/neigh_list.cpp | 1 + src/neigh_request.cpp | 1 + src/neighbor.cpp | 1 + src/npair.cpp | 1 + src/npair_copy.cpp | 1 + src/npair_full_bin.cpp | 1 + src/npair_full_bin_atomonly.cpp | 1 + src/npair_full_bin_ghost.cpp | 1 + src/npair_full_multi.cpp | 1 + src/npair_full_nsq.cpp | 1 + src/npair_full_nsq_ghost.cpp | 1 + src/npair_half_bin_atomonly_newton.cpp | 1 + src/npair_half_bin_newtoff.cpp | 1 + src/npair_half_bin_newtoff_ghost.cpp | 1 + src/npair_half_bin_newton.cpp | 1 + src/npair_half_bin_newton_tri.cpp | 1 + src/npair_half_multi_newtoff.cpp | 1 + src/npair_half_multi_newton.cpp | 1 + src/npair_half_multi_newton_tri.cpp | 1 + src/npair_half_nsq_newtoff.cpp | 1 + src/npair_half_nsq_newtoff_ghost.cpp | 1 + src/npair_half_nsq_newton.cpp | 1 + src/npair_half_respa_bin_newtoff.cpp | 1 + src/npair_half_respa_bin_newton.cpp | 1 + src/npair_half_respa_bin_newton_tri.cpp | 1 + src/npair_half_respa_nsq_newtoff.cpp | 1 + src/npair_half_respa_nsq_newton.cpp | 1 + src/npair_half_size_bin_newtoff.cpp | 1 + src/npair_half_size_bin_newton.cpp | 1 + src/npair_half_size_bin_newton_tri.cpp | 1 + src/npair_half_size_multi_newtoff.cpp | 1 + src/npair_half_size_multi_newton.cpp | 1 + src/npair_half_size_multi_newton_tri.cpp | 1 + src/npair_half_size_nsq_newtoff.cpp | 1 + src/npair_half_size_nsq_newton.cpp | 1 + src/npair_halffull_newtoff.cpp | 1 + src/npair_halffull_newton.cpp | 1 + src/npair_skip.cpp | 1 + src/npair_skip_respa.cpp | 1 + src/npair_skip_size.cpp | 1 + src/npair_skip_size_off2on.cpp | 1 + src/npair_skip_size_off2on_oneside.cpp | 1 + src/nstencil.cpp | 1 + src/nstencil_full_bin_2d.cpp | 1 + src/nstencil_full_bin_3d.cpp | 1 + src/nstencil_full_ghost_bin_2d.cpp | 1 + src/nstencil_full_ghost_bin_3d.cpp | 1 + src/nstencil_full_multi_2d.cpp | 1 + src/nstencil_full_multi_3d.cpp | 1 + src/nstencil_half_bin_2d_newtoff.cpp | 1 + src/nstencil_half_bin_2d_newton.cpp | 1 + src/nstencil_half_bin_2d_newton_tri.cpp | 1 + src/nstencil_half_bin_3d_newtoff.cpp | 1 + src/nstencil_half_bin_3d_newton.cpp | 1 + src/nstencil_half_bin_3d_newton_tri.cpp | 1 + src/nstencil_half_ghost_bin_2d_newtoff.cpp | 1 + src/nstencil_half_ghost_bin_3d_newtoff.cpp | 1 + src/nstencil_half_multi_2d_newtoff.cpp | 1 + src/nstencil_half_multi_2d_newton.cpp | 1 + src/nstencil_half_multi_2d_newton_tri.cpp | 1 + src/nstencil_half_multi_3d_newtoff.cpp | 1 + src/nstencil_half_multi_3d_newton.cpp | 1 + src/nstencil_half_multi_3d_newton_tri.cpp | 1 + src/ntopo.cpp | 1 + src/ntopo_angle_all.cpp | 1 + src/ntopo_angle_partial.cpp | 1 + src/ntopo_angle_template.cpp | 1 + src/ntopo_bond_all.cpp | 1 + src/ntopo_bond_partial.cpp | 1 + src/ntopo_bond_template.cpp | 1 + src/ntopo_dihedral_all.cpp | 1 + src/ntopo_dihedral_partial.cpp | 1 + src/ntopo_dihedral_template.cpp | 1 + src/ntopo_improper_all.cpp | 1 + src/ntopo_improper_partial.cpp | 1 + src/ntopo_improper_template.cpp | 1 + src/output.cpp | 1 + src/pair.cpp | 1 + src/pair_beck.cpp | 1 + src/pair_born.cpp | 1 + src/pair_born_coul_dsf.cpp | 1 + src/pair_born_coul_wolf.cpp | 1 + src/pair_buck.cpp | 1 + src/pair_buck_coul_cut.cpp | 1 + src/pair_coul_cut.cpp | 1 + src/pair_coul_cut_global.cpp | 1 + src/pair_coul_debye.cpp | 1 + src/pair_coul_dsf.cpp | 1 + src/pair_coul_streitz.cpp | 1 + src/pair_coul_wolf.cpp | 1 + src/pair_deprecated.cpp | 1 + src/pair_dpd.cpp | 1 + src/pair_dpd_tstat.cpp | 1 + src/pair_gauss.cpp | 1 + src/pair_hybrid.cpp | 1 + src/pair_hybrid_overlay.cpp | 1 + src/pair_hybrid_scaled.cpp | 1 + src/pair_lj96_cut.cpp | 1 + src/pair_lj_cubic.cpp | 1 + src/pair_lj_cut.cpp | 1 + src/pair_lj_cut_coul_cut.cpp | 1 + src/pair_lj_cut_coul_debye.cpp | 1 + src/pair_lj_cut_coul_dsf.cpp | 1 + src/pair_lj_cut_coul_wolf.cpp | 1 + src/pair_lj_expand.cpp | 1 + src/pair_lj_gromacs.cpp | 1 + src/pair_lj_gromacs_coul_gromacs.cpp | 1 + src/pair_lj_relres.cpp | 1 + src/pair_lj_smooth.cpp | 1 + src/pair_lj_smooth_linear.cpp | 1 + src/pair_mie_cut.cpp | 1 + src/pair_morse.cpp | 1 + src/pair_soft.cpp | 1 + src/pair_table.cpp | 1 + src/pair_ufm.cpp | 1 + src/pair_yukawa.cpp | 1 + src/pair_zbl.cpp | 1 + src/pair_zero.cpp | 1 + src/potential_file_reader.cpp | 1 + src/procmap.cpp | 1 + src/random_mars.cpp | 1 + src/random_park.cpp | 1 + src/rcb.cpp | 1 + src/read_data.cpp | 1 + src/read_dump.cpp | 1 + src/read_restart.cpp | 1 + src/reader.cpp | 1 + src/reader_native.cpp | 1 + src/reader_xyz.cpp | 1 + src/region.cpp | 1 + src/region_block.cpp | 1 + src/region_cone.cpp | 1 + src/region_cylinder.cpp | 1 + src/region_deprecated.cpp | 1 + src/region_intersect.cpp | 1 + src/region_plane.cpp | 1 + src/region_prism.cpp | 1 + src/region_sphere.cpp | 1 + src/region_union.cpp | 1 + src/replicate.cpp | 1 + src/rerun.cpp | 1 + src/reset_atom_ids.cpp | 1 + src/reset_mol_ids.cpp | 1 + src/respa.cpp | 1 + src/run.cpp | 1 + src/set.cpp | 1 + src/special.cpp | 1 + src/table_file_reader.cpp | 1 + src/text_file_reader.cpp | 1 + src/thermo.cpp | 1 + src/timer.cpp | 1 + src/tokenizer.cpp | 1 + src/universe.cpp | 1 + src/update.cpp | 1 + src/utils.cpp | 1 + src/variable.cpp | 1 + src/velocity.cpp | 1 + src/verlet.cpp | 1 + src/write_coeff.cpp | 1 + src/write_data.cpp | 1 + src/write_dump.cpp | 1 + src/write_restart.cpp | 1 + 1583 files changed, 1583 insertions(+) diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp index d7c38ae40a..e9c6383679 100644 --- a/src/ASPHERE/compute_erotate_asphere.cpp +++ b/src/ASPHERE/compute_erotate_asphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp index 9afae4d2d9..a7b2fad3b0 100644 --- a/src/ASPHERE/compute_temp_asphere.cpp +++ b/src/ASPHERE/compute_temp_asphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp index e5ca89efb0..358f59e837 100644 --- a/src/ASPHERE/fix_nh_asphere.cpp +++ b/src/ASPHERE/fix_nh_asphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/fix_nph_asphere.cpp b/src/ASPHERE/fix_nph_asphere.cpp index 538e467133..b52dadbf03 100644 --- a/src/ASPHERE/fix_nph_asphere.cpp +++ b/src/ASPHERE/fix_nph_asphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/fix_npt_asphere.cpp b/src/ASPHERE/fix_npt_asphere.cpp index 99909e5a2a..f177c23630 100644 --- a/src/ASPHERE/fix_npt_asphere.cpp +++ b/src/ASPHERE/fix_npt_asphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp index 62bb1db172..c9ddc6217c 100644 --- a/src/ASPHERE/fix_nve_asphere.cpp +++ b/src/ASPHERE/fix_nve_asphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp index af4cd1312c..4a74415370 100644 --- a/src/ASPHERE/fix_nve_asphere_noforce.cpp +++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp index 6b2e87b828..618620496a 100644 --- a/src/ASPHERE/fix_nve_line.cpp +++ b/src/ASPHERE/fix_nve_line.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp index 53532af020..fb32dd59d7 100644 --- a/src/ASPHERE/fix_nve_tri.cpp +++ b/src/ASPHERE/fix_nve_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/fix_nvt_asphere.cpp b/src/ASPHERE/fix_nvt_asphere.cpp index ef6d97ec99..aa2a4d69e6 100644 --- a/src/ASPHERE/fix_nvt_asphere.cpp +++ b/src/ASPHERE/fix_nvt_asphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index dc1fdbed7d..7e117de153 100644 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp index 876ee88141..bf785696ca 100644 --- a/src/ASPHERE/pair_line_lj.cpp +++ b/src/ASPHERE/pair_line_lj.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp index 870b446601..ce9dde88e9 100644 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp index 6e3abb6387..a40cc1b714 100644 --- a/src/ASPHERE/pair_tri_lj.cpp +++ b/src/ASPHERE/pair_tri_lj.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp index cd1ad51b0d..769453fea2 100644 --- a/src/BODY/body_nparticle.cpp +++ b/src/BODY/body_nparticle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp index bf72aec10f..48086d0701 100644 --- a/src/BODY/body_rounded_polygon.cpp +++ b/src/BODY/body_rounded_polygon.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp index 1d07c1362c..f01019ce71 100644 --- a/src/BODY/body_rounded_polyhedron.cpp +++ b/src/BODY/body_rounded_polyhedron.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp index e393566b2f..fb1eef98e2 100644 --- a/src/BODY/compute_body_local.cpp +++ b/src/BODY/compute_body_local.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp index fb16723b23..ff360eac6a 100644 --- a/src/BODY/compute_temp_body.cpp +++ b/src/BODY/compute_temp_body.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp index e63e276060..f540715ee3 100644 --- a/src/BODY/fix_nh_body.cpp +++ b/src/BODY/fix_nh_body.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/fix_nph_body.cpp b/src/BODY/fix_nph_body.cpp index ca3923d278..ecee65c2b3 100644 --- a/src/BODY/fix_nph_body.cpp +++ b/src/BODY/fix_nph_body.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/fix_npt_body.cpp b/src/BODY/fix_npt_body.cpp index 3aacfe7f65..8810c4acb9 100644 --- a/src/BODY/fix_npt_body.cpp +++ b/src/BODY/fix_npt_body.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp index 68dccfac2c..f756ec9b58 100644 --- a/src/BODY/fix_nve_body.cpp +++ b/src/BODY/fix_nve_body.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/fix_nvt_body.cpp b/src/BODY/fix_nvt_body.cpp index 6209e1db2f..51787c78ba 100644 --- a/src/BODY/fix_nvt_body.cpp +++ b/src/BODY/fix_nvt_body.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp index 0b50b985da..5fcb4b3819 100644 --- a/src/BODY/fix_wall_body_polygon.cpp +++ b/src/BODY/fix_wall_body_polygon.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp index 2958a715ac..f88e8bcf9c 100644 --- a/src/BODY/fix_wall_body_polyhedron.cpp +++ b/src/BODY/fix_wall_body_polyhedron.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp index 68321f3b70..b6ebc642d9 100644 --- a/src/BODY/pair_body_nparticle.cpp +++ b/src/BODY/pair_body_nparticle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp index 7185dc2b54..9adb95bf89 100644 --- a/src/BODY/pair_body_rounded_polygon.cpp +++ b/src/BODY/pair_body_rounded_polygon.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp index d9d1350329..4eae614b38 100644 --- a/src/BODY/pair_body_rounded_polyhedron.cpp +++ b/src/BODY/pair_body_rounded_polyhedron.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index 65d7511bf0..96b81551c1 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp index ecebe10fcd..279d20f4f1 100644 --- a/src/CLASS2/bond_class2.cpp +++ b/src/CLASS2/bond_class2.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp index b20099a24b..255213e1c2 100644 --- a/src/CLASS2/dihedral_class2.cpp +++ b/src/CLASS2/dihedral_class2.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp index 92ab445232..789ffcdcf6 100644 --- a/src/CLASS2/improper_class2.cpp +++ b/src/CLASS2/improper_class2.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index a0cb122494..1d6f3c637b 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index a767b70e82..e7f3b90562 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 9bebae15c8..fe5c29ef2e 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp index ad2cd66f95..9ba407f135 100644 --- a/src/COLLOID/fix_wall_colloid.cpp +++ b/src/COLLOID/fix_wall_colloid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp index cdfb379087..822d60838a 100644 --- a/src/COLLOID/pair_brownian.cpp +++ b/src/COLLOID/pair_brownian.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp index 15afd56886..7d7f9f082f 100644 --- a/src/COLLOID/pair_brownian_poly.cpp +++ b/src/COLLOID/pair_brownian_poly.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp index f71ad922a0..94cde3b871 100644 --- a/src/COLLOID/pair_colloid.cpp +++ b/src/COLLOID/pair_colloid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index 64b7aa2e30..88444c1a53 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp index c047ce6a07..63dcd637e0 100644 --- a/src/COLLOID/pair_lubricateU.cpp +++ b/src/COLLOID/pair_lubricateU.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp index 49c77e9b60..5e18e2c3a3 100644 --- a/src/COLLOID/pair_lubricateU_poly.cpp +++ b/src/COLLOID/pair_lubricateU_poly.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp index b437bc2bfb..805b4910c0 100644 --- a/src/COLLOID/pair_lubricate_poly.cpp +++ b/src/COLLOID/pair_lubricate_poly.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp index 5b1a4e4e83..07d66d33a7 100644 --- a/src/COLLOID/pair_yukawa_colloid.cpp +++ b/src/COLLOID/pair_yukawa_colloid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp index 73f1ddf5a2..39d6dfb1cb 100644 --- a/src/COMPRESS/dump_atom_gz.cpp +++ b/src/COMPRESS/dump_atom_gz.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/dump_atom_zstd.cpp b/src/COMPRESS/dump_atom_zstd.cpp index 430deda177..d958c16c54 100644 --- a/src/COMPRESS/dump_atom_zstd.cpp +++ b/src/COMPRESS/dump_atom_zstd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/dump_cfg_gz.cpp b/src/COMPRESS/dump_cfg_gz.cpp index 25328797dd..c3f4c63326 100644 --- a/src/COMPRESS/dump_cfg_gz.cpp +++ b/src/COMPRESS/dump_cfg_gz.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/dump_cfg_zstd.cpp b/src/COMPRESS/dump_cfg_zstd.cpp index 0ea92f3807..e6db33815c 100644 --- a/src/COMPRESS/dump_cfg_zstd.cpp +++ b/src/COMPRESS/dump_cfg_zstd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp index 9ed5a10b02..b8214816cb 100644 --- a/src/COMPRESS/dump_custom_gz.cpp +++ b/src/COMPRESS/dump_custom_gz.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/dump_custom_zstd.cpp b/src/COMPRESS/dump_custom_zstd.cpp index 073e39a87e..dd4cad7af3 100644 --- a/src/COMPRESS/dump_custom_zstd.cpp +++ b/src/COMPRESS/dump_custom_zstd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/dump_local_gz.cpp b/src/COMPRESS/dump_local_gz.cpp index 9c6c06e65a..26e47e4530 100644 --- a/src/COMPRESS/dump_local_gz.cpp +++ b/src/COMPRESS/dump_local_gz.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/dump_local_zstd.cpp b/src/COMPRESS/dump_local_zstd.cpp index f20dc5016c..9f89bab005 100644 --- a/src/COMPRESS/dump_local_zstd.cpp +++ b/src/COMPRESS/dump_local_zstd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/dump_xyz_gz.cpp b/src/COMPRESS/dump_xyz_gz.cpp index 1a51432d83..6ac7c6aa42 100644 --- a/src/COMPRESS/dump_xyz_gz.cpp +++ b/src/COMPRESS/dump_xyz_gz.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/dump_xyz_zstd.cpp b/src/COMPRESS/dump_xyz_zstd.cpp index 8866dcfffb..5bcad5a732 100644 --- a/src/COMPRESS/dump_xyz_zstd.cpp +++ b/src/COMPRESS/dump_xyz_zstd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/gz_file_writer.cpp b/src/COMPRESS/gz_file_writer.cpp index 36b9161cc1..c723e1c668 100644 --- a/src/COMPRESS/gz_file_writer.cpp +++ b/src/COMPRESS/gz_file_writer.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/COMPRESS/zstd_file_writer.cpp b/src/COMPRESS/zstd_file_writer.cpp index 3356fc1ad5..90a6486b56 100644 --- a/src/COMPRESS/zstd_file_writer.cpp +++ b/src/COMPRESS/zstd_file_writer.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp index 4bf74a3b7e..4aef1265e6 100644 --- a/src/CORESHELL/compute_temp_cs.cpp +++ b/src/CORESHELL/compute_temp_cs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.cpp b/src/CORESHELL/pair_born_coul_dsf_cs.cpp index b311276724..756808da57 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.cpp +++ b/src/CORESHELL/pair_born_coul_dsf_cs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp index 8d98cef09d..bd00715214 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.cpp +++ b/src/CORESHELL/pair_born_coul_long_cs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.cpp b/src/CORESHELL/pair_born_coul_wolf_cs.cpp index 38a972d0ff..7dbc0c5d15 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.cpp +++ b/src/CORESHELL/pair_born_coul_wolf_cs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CORESHELL/pair_buck_coul_long_cs.cpp b/src/CORESHELL/pair_buck_coul_long_cs.cpp index f40c807510..00a4280071 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.cpp +++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CORESHELL/pair_coul_long_cs.cpp b/src/CORESHELL/pair_coul_long_cs.cpp index d6917cbb78..fc3c7bbe50 100644 --- a/src/CORESHELL/pair_coul_long_cs.cpp +++ b/src/CORESHELL/pair_coul_long_cs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CORESHELL/pair_coul_wolf_cs.cpp b/src/CORESHELL/pair_coul_wolf_cs.cpp index 0cf19ac331..57a1cb91b9 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.cpp +++ b/src/CORESHELL/pair_coul_wolf_cs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp index 3db604c328..84ee6cec93 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp index fe2d30e1ac..0398d9f783 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index d4eb345537..b14224ed66 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp index d19c1d22b3..7ba1c7e82e 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp index 09f319f553..ccd4d4acc2 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/ diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp index 38a0ac1db5..1add6c35c2 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 66a3e85941..62e6606475 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/fix_nh_gpu.cpp b/src/GPU/fix_nh_gpu.cpp index c41099c6d2..49a5871ce2 100644 --- a/src/GPU/fix_nh_gpu.cpp +++ b/src/GPU/fix_nh_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/fix_npt_gpu.cpp b/src/GPU/fix_npt_gpu.cpp index ce601548d4..cbf3e1eb09 100644 --- a/src/GPU/fix_npt_gpu.cpp +++ b/src/GPU/fix_npt_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp index bf6cfda67d..8a8ff8f009 100644 --- a/src/GPU/fix_nve_asphere_gpu.cpp +++ b/src/GPU/fix_nve_asphere_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/fix_nve_gpu.cpp b/src/GPU/fix_nve_gpu.cpp index 9c6705deac..be4b599d06 100644 --- a/src/GPU/fix_nve_gpu.cpp +++ b/src/GPU/fix_nve_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/fix_nvt_gpu.cpp b/src/GPU/fix_nvt_gpu.cpp index 191039e343..c338f34767 100644 --- a/src/GPU/fix_nvt_gpu.cpp +++ b/src/GPU/fix_nvt_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index 463123b0a3..c2f7caf653 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index 5782ff5969..267a018af6 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 5b27e96cbd..e24cc087da 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 0c3e36265f..233aa9331b 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index 1cd91e2d61..debbd6cbc6 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index f7d383b528..2b0b8f9cd8 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index fe3e8f092c..363179fd2e 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index 0c23141060..c71120e319 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index 81bd987850..e0c5df5306 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index d5391aeede..a63c0fc808 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index ef9b2dff4d..c218bcc8ac 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index ca5cb7df9a..388f0420ff 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index d988a47681..9e13da23ed 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index f924f2c925..53528defba 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index e1d51b1359..463bc1e583 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index f66fc6d594..936ae765df 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index 957bb938f3..358d4a2a83 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index fe2cc92450..5959d439fa 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index b92e348ddf..3c5cd04850 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index 2ed72a3b08..345f99b817 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 8431ce1b67..846aa4293d 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index d7adb5c657..5958ac3e3e 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 016147cb6e..01bfad5155 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp index a40da25da8..0686a581c9 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 1fc8ba1c5f..a11a3fe73e 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 87dda4f190..f401b4e388 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 4e224cb2d3..84038ef99d 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 1c9b9a0820..344f6bdb09 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 0a1076aef8..85fe7ad676 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index 75a16ae210..b95ebefb7c 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index e3500ce60d..aa7e17757d 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 3ac52c08c5..1dd246e36d 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index f92c83bcf7..16d773d699 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index b15822bde9..ccbd78595a 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index d9d38d4cb0..7c334cb2c6 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index 65fed01321..ea4e9532fd 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 67dcd6d0b6..174f4bc521 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index d5a23507ae..ca49702f80 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index 234173651d..c9e488d4a6 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index df5d6aee89..cd29f388d0 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index 5b7cb1fa67..7e8428699a 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index 1cfacfde83..699780450e 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index 033c0c1d62..3cd2aebc66 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index f2cfbc2637..45b0ba5b80 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index 024346afb2..77c69ef1bf 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index 18817bf551..17daa3cbe3 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index 0c963e947c..defc7625b2 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index 1603704b9b..75282d174a 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index fb1a130398..318a91be55 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index 55576de4ec..a754d3d03a 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index 5d79a68af4..9c80988814 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index 9594845fd0..1384a0c54c 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index cdf53d6cc6..02c89b57bc 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index 4c47b66b4a..0f7b45e120 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 4e4e555134..7170e88ba4 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 104adef8d5..6a01d9a05b 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index 267b9252bd..68b05ac2d5 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index d6a827354c..5f2ce5a00c 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp index 6a16bbb1f6..129b0a4d03 100644 --- a/src/GRANULAR/fix_freeze.cpp +++ b/src/GRANULAR/fix_freeze.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 08dae55d17..2a8ea516b7 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 136472f1cd..0bcb1a05e4 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index b051fbea57..6e16c71d5e 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index 56e9691fad..ccd6740ff9 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp index eb5ccec680..03260b1ac4 100644 --- a/src/GRANULAR/pair_gran_hooke.cpp +++ b/src/GRANULAR/pair_gran_hooke.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index ac26ffbf1b..603614dd91 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 52971f920f..2d2fa54c7f 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp index 6b702c15d5..e7b9b5c0e4 100644 --- a/src/KIM/fix_store_kim.cpp +++ b/src/KIM/fix_store_kim.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp index 2de86556b3..db19a72d97 100644 --- a/src/KIM/kim_command.cpp +++ b/src/KIM/kim_command.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index f22335b411..08655629a2 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index d1afd92a1f..71aebb6b20 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 8d3921f30c..c1893148e2 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp index cea783b729..75ad34574d 100644 --- a/src/KIM/kim_property.cpp +++ b/src/KIM/kim_property.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index 05381b8fab..1b61c607fe 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KIM/kim_units.cpp b/src/KIM/kim_units.cpp index b51d19bb99..7742c073da 100644 --- a/src/KIM/kim_units.cpp +++ b/src/KIM/kim_units.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index aafc83aeaf..d3e9ecd3c6 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp index b363062c20..c840657c65 100644 --- a/src/KOKKOS/angle_charmm_kokkos.cpp +++ b/src/KOKKOS/angle_charmm_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp index a640289c76..32ece287b7 100644 --- a/src/KOKKOS/angle_class2_kokkos.cpp +++ b/src/KOKKOS/angle_class2_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp index 9f70df3baf..78efc09eaa 100644 --- a/src/KOKKOS/angle_cosine_kokkos.cpp +++ b/src/KOKKOS/angle_cosine_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp index 088f1072dc..5dd13c2a8b 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.cpp +++ b/src/KOKKOS/angle_harmonic_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 98b33368b7..6302b60d2e 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp index 67538314c3..53260cb182 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.cpp +++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index d370aa1926..0ee8483f62 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index feb5552023..21b0dd4731 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index 298d717c77..3419686812 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 504712ff0d..b741481a36 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index 7a914d6841..aa07ff3255 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index c962ed0c71..3debdad0b4 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp index 4f2ac5f625..7b0963067e 100644 --- a/src/KOKKOS/atom_vec_kokkos.cpp +++ b/src/KOKKOS/atom_vec_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp index d49403b8df..5f7971f00c 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp +++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index 4dcc8dd510..844e9a510e 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp index bb48474a9a..af7a73611a 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.cpp +++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp index aca385423e..4e58665879 100644 --- a/src/KOKKOS/bond_class2_kokkos.cpp +++ b/src/KOKKOS/bond_class2_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index 9be33324de..9a284b12d0 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp index ccbafd28c6..aa60d5d766 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.cpp +++ b/src/KOKKOS/bond_harmonic_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index e3ba5467b0..68b9b16cf2 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp index e62b839bd7..02e1960fb1 100644 --- a/src/KOKKOS/comm_tiled_kokkos.cpp +++ b/src/KOKKOS/comm_tiled_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/compute_coord_atom_kokkos.cpp b/src/KOKKOS/compute_coord_atom_kokkos.cpp index b447d2cd7b..c04bd4c96a 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.cpp +++ b/src/KOKKOS/compute_coord_atom_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index 65c4737ab4..dcf196814a 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp index e85ae631a4..015fabdfa2 100644 --- a/src/KOKKOS/compute_temp_kokkos.cpp +++ b/src/KOKKOS/compute_temp_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index 92efd9d082..4da63512fa 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp index 59a20b26da..5cb9b8f0df 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.cpp +++ b/src/KOKKOS/dihedral_class2_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp index 764981f231..7d069d3fd9 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp +++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp index ae2b522f81..70c44a4fee 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.cpp +++ b/src/KOKKOS/dihedral_opls_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp index 0d03f6c910..283c469e63 100644 --- a/src/KOKKOS/domain_kokkos.cpp +++ b/src/KOKKOS/domain_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index a8b366d389..9b698ec3a7 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp index 35e432999b..52889ef656 100644 --- a/src/KOKKOS/fix_deform_kokkos.cpp +++ b/src/KOKKOS/fix_deform_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index f5231cd24c..7aeba652d8 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp index e4cf0e5309..dd5362f042 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.cpp +++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 095661a32b..a1193dd3a2 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp index 4104bdc38c..57d0e3896c 100644 --- a/src/KOKKOS/fix_freeze_kokkos.cpp +++ b/src/KOKKOS/fix_freeze_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_gravity_kokkos.cpp b/src/KOKKOS/fix_gravity_kokkos.cpp index a13be32187..62e82e57be 100644 --- a/src/KOKKOS/fix_gravity_kokkos.cpp +++ b/src/KOKKOS/fix_gravity_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp index 054302b9c5..b85dfdc737 100644 --- a/src/KOKKOS/fix_langevin_kokkos.cpp +++ b/src/KOKKOS/fix_langevin_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_minimize_kokkos.cpp b/src/KOKKOS/fix_minimize_kokkos.cpp index 11b70741d0..4fd919a76a 100644 --- a/src/KOKKOS/fix_minimize_kokkos.cpp +++ b/src/KOKKOS/fix_minimize_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp index 25900e80c9..08120a3a42 100644 --- a/src/KOKKOS/fix_momentum_kokkos.cpp +++ b/src/KOKKOS/fix_momentum_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp index 3d351f7a73..0d3b484abc 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.cpp +++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index 7228daa4b6..4133685ce5 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp index e2c3bd8d14..ccb0fccf96 100644 --- a/src/KOKKOS/fix_nph_kokkos.cpp +++ b/src/KOKKOS/fix_nph_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp index 565703aa35..7e876cf14c 100644 --- a/src/KOKKOS/fix_npt_kokkos.cpp +++ b/src/KOKKOS/fix_npt_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp index 3dbff9a7b6..870bb089be 100644 --- a/src/KOKKOS/fix_nve_kokkos.cpp +++ b/src/KOKKOS/fix_nve_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp index d52ae9b95f..d77e51037f 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp +++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp index 8eeffcb9f8..bd10cf5a2c 100644 --- a/src/KOKKOS/fix_nvt_kokkos.cpp +++ b/src/KOKKOS/fix_nvt_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp index 739a0080bf..b71ab22b3e 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.cpp +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index 7e4d99e1c3..b168586e85 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp index e493884a69..cf8dc6165e 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp index 0a225a641d..111754f776 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index e512f19d1d..15269ed85d 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index 30899bf402..ebb407f21b 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index 32d4c89548..8a51ab344c 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index fa4828dece..7462e7695c 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index 9b8b146ba3..12062d9192 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp index f910086c49..86b3737b37 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp +++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp index 23dded2edc..a1b3961d29 100644 --- a/src/KOKKOS/gridcomm_kokkos.cpp +++ b/src/KOKKOS/gridcomm_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp index 68f7223c44..5ecf83d760 100644 --- a/src/KOKKOS/improper_class2_kokkos.cpp +++ b/src/KOKKOS/improper_class2_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp index 8a64e679bf..84920ef339 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.cpp +++ b/src/KOKKOS/improper_harmonic_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/kissfft_kokkos.cpp b/src/KOKKOS/kissfft_kokkos.cpp index 35c25311ef..72f215c3b2 100644 --- a/src/KOKKOS/kissfft_kokkos.cpp +++ b/src/KOKKOS/kissfft_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 67202612a4..ff44d4141e 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/math_special_kokkos.cpp b/src/KOKKOS/math_special_kokkos.cpp index 59da5273f9..89f6586581 100644 --- a/src/KOKKOS/math_special_kokkos.cpp +++ b/src/KOKKOS/math_special_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off #include "math_special_kokkos.h" #include diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp index f285fea4a3..d7d5eed28a 100644 --- a/src/KOKKOS/min_cg_kokkos.cpp +++ b/src/KOKKOS/min_cg_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index 383b94f67c..c4e0b023aa 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp index a3cc5fd0ee..99df7362f2 100644 --- a/src/KOKKOS/min_linesearch_kokkos.cpp +++ b/src/KOKKOS/min_linesearch_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp index 40ed1cdfdc..1b47c2c998 100644 --- a/src/KOKKOS/modify_kokkos.cpp +++ b/src/KOKKOS/modify_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp index cf6f2ca144..5ebbc8a673 100644 --- a/src/KOKKOS/nbin_kokkos.cpp +++ b/src/KOKKOS/nbin_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 81cc26581e..bf9020321d 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index e2d751f8be..76e3bf9a3d 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index 2ce712112b..a44664b90d 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index 5394929e73..65451cb401 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp index 09b8715475..4278ca2d1d 100644 --- a/src/KOKKOS/npair_copy_kokkos.cpp +++ b/src/KOKKOS/npair_copy_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp index 9e2082036a..8abfd3fdfd 100644 --- a/src/KOKKOS/npair_halffull_kokkos.cpp +++ b/src/KOKKOS/npair_halffull_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index d16be55e9d..28e8efa9a6 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp index 293c2738a4..98d4c403a5 100644 --- a/src/KOKKOS/npair_skip_kokkos.cpp +++ b/src/KOKKOS/npair_skip_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 34f0d501ce..1ca64332de 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index 975c191c3d..8abecfaac7 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index 2812abb026..38e128d87f 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index b51bde119c..5f686d6481 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index ff4028a792..ef041248ba 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index e380a874ff..36e1e5d718 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index 4981d3240f..89d1d69cb5 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index 4075108823..90a45668af 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index 44d9222baf..f89ddb3cf9 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 529dead5c8..de132c9e1c 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 53dd174a4f..3e9895b8e2 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 39a3392271..c4fdd8d308 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index 5025b4d642..f7ff9d28a0 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index c0cfd11466..a95179c197 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp index 01ac1ea54f..8594e81bc0 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 5ef2edf1b6..2984e901f5 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp index b819b1e898..2af6356bc0 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index a0abce1510..ea27885817 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index f683204d9d..2b6ce506ef 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 7f9876a76f..a95ab8683a 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index 36a15da628..3c48edb7fb 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 031d025544..36a3e2b216 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index cef3c1f8d8..b7d8d700ab 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index 636a72b5e1..20d684d917 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index 8b4e189442..af62e9892e 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index cbeb0ab70a..87728dd4e3 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index 244acc644a..95b05ad13c 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index bffb921490..3cb08c0e87 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index d351f2d5fc..b712051aaa 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index fa4a3ca06d..4f644686ba 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp index 58fe845b71..cec5590e05 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp index f8f1fa87cc..3f9645c396 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp +++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index 74c2934510..3d38607501 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index cfc55c2c52..3d683a0083 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 75a1448b33..40a9154107 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_snap_kokkos.cpp b/src/KOKKOS/pair_snap_kokkos.cpp index 4677d178e0..884b88031d 100644 --- a/src/KOKKOS/pair_snap_kokkos.cpp +++ b/src/KOKKOS/pair_snap_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index 2fb90b7aec..3c9ee07fc2 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index e0dc8e0d25..c11d6203bb 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 41b0343443..4add3bfb4c 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 72a79c0b49..3bd935a0c8 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index c8431abc4b..adb8ec4906 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index 3c362ad340..0228ed1227 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index 71f3215931..32531c4daf 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp index 123b0a2d84..7849da3b22 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index 954c2edf26..827b6ffeb0 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index e5bc3fa74b..50916b2bd5 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp index 5229fe5a0f..076fe6334f 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.cpp +++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp index f32dae3b5e..5c92dfd47b 100644 --- a/src/KOKKOS/region_block_kokkos.cpp +++ b/src/KOKKOS/region_block_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index a0aaadaddb..480220944a 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index 254e269671..f4e734e0c0 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp index 12b3a7d962..e231cb92c4 100644 --- a/src/KSPACE/ewald.cpp +++ b/src/KSPACE/ewald.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp index b918adede3..d4a0e289db 100644 --- a/src/KSPACE/ewald_dipole.cpp +++ b/src/KSPACE/ewald_dipole.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index f7bc9fdefc..92d4d6550a 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 927485ef84..3377f0a6ea 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/fft3d.cpp b/src/KSPACE/fft3d.cpp index a21bbb0999..6d4319a704 100644 --- a/src/KSPACE/fft3d.cpp +++ b/src/KSPACE/fft3d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/fft3d_wrap.cpp b/src/KSPACE/fft3d_wrap.cpp index 55509616d5..5ceab597d1 100644 --- a/src/KSPACE/fft3d_wrap.cpp +++ b/src/KSPACE/fft3d_wrap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp index 55960f1c33..11dd5c4939 100644 --- a/src/KSPACE/fix_tune_kspace.cpp +++ b/src/KSPACE/fix_tune_kspace.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/gridcomm.cpp b/src/KSPACE/gridcomm.cpp index a6445f023e..b8574aa976 100644 --- a/src/KSPACE/gridcomm.cpp +++ b/src/KSPACE/gridcomm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index 490fbae0e0..6aedf3be66 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index a786748a31..94c9f20568 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index 990c456ef6..e14bde3377 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_born_coul_msm.cpp b/src/KSPACE/pair_born_coul_msm.cpp index a33e9d245b..59fb5c7fea 100644 --- a/src/KSPACE/pair_born_coul_msm.cpp +++ b/src/KSPACE/pair_born_coul_msm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index 20202a8de2..d1fa2278b9 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_buck_coul_msm.cpp b/src/KSPACE/pair_buck_coul_msm.cpp index c4ee5ce6f6..a20a2e0aef 100644 --- a/src/KSPACE/pair_buck_coul_msm.cpp +++ b/src/KSPACE/pair_buck_coul_msm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index ca5a9ab3c2..30479b834c 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 93b18d6c5f..9c2e4c8bbe 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_coul_msm.cpp b/src/KSPACE/pair_coul_msm.cpp index 07a922e676..8e3b879146 100644 --- a/src/KSPACE/pair_coul_msm.cpp +++ b/src/KSPACE/pair_coul_msm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index a8a3736e2a..942f6e25d3 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.cpp b/src/KSPACE/pair_lj_charmm_coul_msm.cpp index a342d0b780..9ffc8e2744 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_msm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index ea48f0676f..ff6dd51129 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index 5d04fd1cfb..4923f08885 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_lj_cut_coul_msm.cpp b/src/KSPACE/pair_lj_cut_coul_msm.cpp index 455ce7e4e5..eaf9deba02 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.cpp +++ b/src/KSPACE/pair_lj_cut_coul_msm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index 7ab2d5d5a1..e3dc65cee8 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index da3b3c19e0..5d942cd0e9 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index 568e6ca37c..93a4bdc0ed 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp index 8d5a8a824a..a8acd26e4c 100644 --- a/src/KSPACE/pair_tip4p_long.cpp +++ b/src/KSPACE/pair_tip4p_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 3a96731be4..ed64bb5ff0 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index b31919f767..21cbfebf94 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index 8078c24f90..98611ba098 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index daaacc6bd4..e11dc310be 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index eba653e7d7..511dbdcf62 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp index 5e5362a298..711414243c 100644 --- a/src/KSPACE/pppm_disp_tip4p.cpp +++ b/src/KSPACE/pppm_disp_tip4p.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index 3927acdaa0..d9a4375719 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp index 5172db9674..d01b65f17c 100644 --- a/src/KSPACE/pppm_tip4p.cpp +++ b/src/KSPACE/pppm_tip4p.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp index 6caaa9fe2c..b8abb0e18f 100644 --- a/src/KSPACE/remap.cpp +++ b/src/KSPACE/remap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/remap_wrap.cpp b/src/KSPACE/remap_wrap.cpp index ec5f798b53..4e635cc7e3 100644 --- a/src/KSPACE/remap_wrap.cpp +++ b/src/KSPACE/remap_wrap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index 81d7cb3201..3aa341fbbf 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp index 7c23e6c218..27d84a0825 100644 --- a/src/MANYBODY/fix_qeq_comb.cpp +++ b/src/MANYBODY/fix_qeq_comb.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 59afbc280b..0bd1e12fc4 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 058a769b14..8f10fca3bf 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp index 03aa944d13..81323d3dad 100644 --- a/src/MANYBODY/pair_airebo_morse.cpp +++ b/src/MANYBODY/pair_airebo_morse.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index 460e1f6828..736bd4c444 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 0802191c9f..d86169461f 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index a1fc65deb7..1ad98bda1d 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index a0fa3b96b6..14da0b1d65 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index b5fd507687..c86b3099d7 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index e1c43b9d99..aaf99ef36a 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp index da4d2b2c65..58cc263964 100644 --- a/src/MANYBODY/pair_eam_cd.cpp +++ b/src/MANYBODY/pair_eam_cd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 543606871a..38e50a955a 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_eam_he.cpp b/src/MANYBODY/pair_eam_he.cpp index b0c4b7c205..06c2ba9f04 100644 --- a/src/MANYBODY/pair_eam_he.cpp +++ b/src/MANYBODY/pair_eam_he.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index 2749cf6c4d..bcb8305e83 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index 7e0cb3a3a2..1f1d9393d9 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp index e166b1f1de..bce2ec2ba3 100644 --- a/src/MANYBODY/pair_gw_zbl.cpp +++ b/src/MANYBODY/pair_gw_zbl.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index 727556dd50..35ff513dc2 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index dfc4046eda..6f6a4f99d4 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index e267031901..38d7b30808 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp index c487b3bb6a..a32f6b1650 100644 --- a/src/MANYBODY/pair_rebo.cpp +++ b/src/MANYBODY/pair_rebo.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index fe7e56456e..5022ebc33a 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 2a642e6244..41f1b495c9 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index 465bc0ebd0..9f6eb1cd75 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp index 25bc735b9b..c61812f7a1 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.cpp +++ b/src/MANYBODY/pair_tersoff_mod_c.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index 404868f969..816a274f88 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp index cacfa7078e..e48c9d60c2 100644 --- a/src/MANYBODY/pair_vashishta.cpp +++ b/src/MANYBODY/pair_vashishta.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp index 05d9703443..9741cf2b2c 100644 --- a/src/MANYBODY/pair_vashishta_table.cpp +++ b/src/MANYBODY/pair_vashishta_table.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index d055d57b88..8d7c77846b 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp index 8974b9039f..692f9b3be3 100644 --- a/src/MC/fix_bond_break.cpp +++ b/src/MC/fix_bond_break.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index 634837595b..e78de053eb 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MC/fix_bond_create_angle.cpp b/src/MC/fix_bond_create_angle.cpp index c57bdee895..0df916d6f7 100644 --- a/src/MC/fix_bond_create_angle.cpp +++ b/src/MC/fix_bond_create_angle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp index 1f3026888a..3c1b72cbfe 100644 --- a/src/MC/fix_bond_swap.cpp +++ b/src/MC/fix_bond_swap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index 6226dd5ba5..5839b5885b 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 3ab6327404..1b54610b69 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp index ff49d84f6b..daaa6670c4 100644 --- a/src/MC/fix_tfmc.cpp +++ b/src/MC/fix_tfmc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 65f00811c1..892aa880d9 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MC/pair_dsmc.cpp b/src/MC/pair_dsmc.cpp index 7064a500d2..9db6f47016 100644 --- a/src/MC/pair_dsmc.cpp +++ b/src/MC/pair_dsmc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MESSAGE/fix_client_md.cpp b/src/MESSAGE/fix_client_md.cpp index 1ef103ec3b..6b8c92b037 100644 --- a/src/MESSAGE/fix_client_md.cpp +++ b/src/MESSAGE/fix_client_md.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MESSAGE/message.cpp b/src/MESSAGE/message.cpp index 97ee95311d..68deda9442 100644 --- a/src/MESSAGE/message.cpp +++ b/src/MESSAGE/message.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MESSAGE/server.cpp b/src/MESSAGE/server.cpp index 0f02a58d29..7c4c0847fd 100644 --- a/src/MESSAGE/server.cpp +++ b/src/MESSAGE/server.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MESSAGE/server_mc.cpp b/src/MESSAGE/server_mc.cpp index 52c1b489f5..1df7853176 100644 --- a/src/MESSAGE/server_mc.cpp +++ b/src/MESSAGE/server_mc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MESSAGE/server_md.cpp b/src/MESSAGE/server_md.cpp index 000ab81a5c..d0b2e3785b 100644 --- a/src/MESSAGE/server_md.cpp +++ b/src/MESSAGE/server_md.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/compute_msd_nongauss.cpp b/src/MISC/compute_msd_nongauss.cpp index 5b4ba8b1fe..6618492feb 100644 --- a/src/MISC/compute_msd_nongauss.cpp +++ b/src/MISC/compute_msd_nongauss.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/compute_ti.cpp b/src/MISC/compute_ti.cpp index 5ba85679a3..f1416cead4 100644 --- a/src/MISC/compute_ti.cpp +++ b/src/MISC/compute_ti.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/dump_xtc.cpp b/src/MISC/dump_xtc.cpp index 87eac61673..2a58778dbc 100644 --- a/src/MISC/dump_xtc.cpp +++ b/src/MISC/dump_xtc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 6af537f6f4..b388bd64a1 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/fix_efield.cpp b/src/MISC/fix_efield.cpp index 5eb3caf5ea..97f8730991 100644 --- a/src/MISC/fix_efield.cpp +++ b/src/MISC/fix_efield.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/fix_evaporate.cpp b/src/MISC/fix_evaporate.cpp index 2a11d1675a..ae667e8ac9 100644 --- a/src/MISC/fix_evaporate.cpp +++ b/src/MISC/fix_evaporate.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/fix_gld.cpp b/src/MISC/fix_gld.cpp index d0ad26c740..92611bbb36 100644 --- a/src/MISC/fix_gld.cpp +++ b/src/MISC/fix_gld.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/fix_oneway.cpp b/src/MISC/fix_oneway.cpp index 7e655e60c6..93fbd388d6 100644 --- a/src/MISC/fix_oneway.cpp +++ b/src/MISC/fix_oneway.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp index d78a6bcb95..21883fe6ef 100644 --- a/src/MISC/fix_orient_bcc.cpp +++ b/src/MISC/fix_orient_bcc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp index 559a56000e..fde5a5e1d4 100644 --- a/src/MISC/fix_orient_fcc.cpp +++ b/src/MISC/fix_orient_fcc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/fix_thermal_conductivity.cpp b/src/MISC/fix_thermal_conductivity.cpp index a7b85c5c2d..ae712011bc 100644 --- a/src/MISC/fix_thermal_conductivity.cpp +++ b/src/MISC/fix_thermal_conductivity.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/fix_ttm.cpp b/src/MISC/fix_ttm.cpp index 87832bd0f9..ddd07362bc 100644 --- a/src/MISC/fix_ttm.cpp +++ b/src/MISC/fix_ttm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/fix_viscosity.cpp b/src/MISC/fix_viscosity.cpp index be00350842..6263074403 100644 --- a/src/MISC/fix_viscosity.cpp +++ b/src/MISC/fix_viscosity.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/pair_nm_cut.cpp b/src/MISC/pair_nm_cut.cpp index c12e0a472d..80ca0aae7e 100644 --- a/src/MISC/pair_nm_cut.cpp +++ b/src/MISC/pair_nm_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/pair_nm_cut_coul_cut.cpp b/src/MISC/pair_nm_cut_coul_cut.cpp index 7f046476ab..bf6101b490 100644 --- a/src/MISC/pair_nm_cut_coul_cut.cpp +++ b/src/MISC/pair_nm_cut_coul_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/pair_nm_cut_coul_long.cpp b/src/MISC/pair_nm_cut_coul_long.cpp index b3dfcf80ac..753a4267f5 100644 --- a/src/MISC/pair_nm_cut_coul_long.cpp +++ b/src/MISC/pair_nm_cut_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MISC/xdr_compat.cpp b/src/MISC/xdr_compat.cpp index 675afb835e..04807a60cc 100644 --- a/src/MISC/xdr_compat.cpp +++ b/src/MISC/xdr_compat.cpp @@ -1,3 +1,4 @@ +// clang-format off #include "xdr_compat.h" #include #include diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index ce271c4480..522aef1981 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index 0f23100a46..a2737e6be5 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MLIAP/mliap_descriptor.cpp b/src/MLIAP/mliap_descriptor.cpp index 29b1736f4e..254cbfabad 100644 --- a/src/MLIAP/mliap_descriptor.cpp +++ b/src/MLIAP/mliap_descriptor.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index 098d9ccbba..03b1d54969 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index 214ac3358c..76186d6ff5 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp index 8417bcdd18..1aaff3e1c9 100644 --- a/src/MLIAP/mliap_model_linear.cpp +++ b/src/MLIAP/mliap_model_linear.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index fcc62c3059..d2a5549409 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MLIAP/mliap_model_python.cpp b/src/MLIAP/mliap_model_python.cpp index 6f88c41bce..d0ef34bd12 100644 --- a/src/MLIAP/mliap_model_python.cpp +++ b/src/MLIAP/mliap_model_python.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp index 1f46704d1b..5bff7999d9 100644 --- a/src/MLIAP/mliap_model_quadratic.cpp +++ b/src/MLIAP/mliap_model_quadratic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index ab081f8462..fa564fd609 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index 73a17c2b6c..da5bd01cdb 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index 4480ec7fa6..f8b29c2f91 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/angle_cosine_delta.cpp b/src/MOLECULE/angle_cosine_delta.cpp index 6ec8cbb69e..83cf710e4b 100644 --- a/src/MOLECULE/angle_cosine_delta.cpp +++ b/src/MOLECULE/angle_cosine_delta.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp index 6d4252e8b3..d30a8d6f89 100644 --- a/src/MOLECULE/angle_cosine_periodic.cpp +++ b/src/MOLECULE/angle_cosine_periodic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index 9d5a2167c4..7128236073 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index 46a5a06cc6..5462b1f017 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 4dfb4f0988..87d26eeace 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 046650dedd..811f69ce37 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index 285d73cf65..db717cd5f3 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index 074c89a088..04ce9aeca8 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index 3a0bb1a16c..9d60337178 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 0aefc66e26..756c194fed 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index ba40d12c11..34b5a6a749 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index 7eaff1df89..cf702a2eb8 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index 16904f4a76..a2ccf4cb0b 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index 25f60e1498..332321393b 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index f196bfda97..39f68106c1 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp index c00ab4c87d..bb80ce5b77 100644 --- a/src/MOLECULE/bond_nonlinear.cpp +++ b/src/MOLECULE/bond_nonlinear.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index c7151c3aca..f9dd2254fb 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index af5eb36bf9..9fca81cf44 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index f8322fd9a1..bb2f7f932e 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index 15e3aedc80..1e5cdd6fab 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp index 8495e6210f..d905ff9e76 100644 --- a/src/MOLECULE/dihedral_harmonic.cpp +++ b/src/MOLECULE/dihedral_harmonic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp index 6c50547d97..152a4dc911 100644 --- a/src/MOLECULE/dihedral_helix.cpp +++ b/src/MOLECULE/dihedral_helix.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index 0a3857eeda..a0d1ad99b0 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index ee4b495a68..17c686eb0d 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index 9400da3389..4e7ebfe4da 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp index ed0f1b3ba0..cc4cb7760c 100644 --- a/src/MOLECULE/improper_cvff.cpp +++ b/src/MOLECULE/improper_cvff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp index f4511734db..15ddca4870 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp index 78a79e0542..ad20deae68 100644 --- a/src/MOLECULE/improper_umbrella.cpp +++ b/src/MOLECULE/improper_umbrella.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index 9744c01e78..04748b2eeb 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index 4c112e9f1e..fdae343738 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index 86e8f45200..c1d60277f9 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp index 088c88dcc3..32cab9fcd9 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp index 050aaaa5cb..61c2c68fee 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 2bca4857a1..526320c02c 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index f208c17efd..291e7046e4 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp index 2feaca6ecd..051e513112 100644 --- a/src/MPIIO/dump_atom_mpiio.cpp +++ b/src/MPIIO/dump_atom_mpiio.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp index 07fb86d31c..e8bfba2dc2 100644 --- a/src/MPIIO/dump_cfg_mpiio.cpp +++ b/src/MPIIO/dump_cfg_mpiio.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index 34cbe8ff28..cc9d06c646 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp index 481470c7e6..743430113b 100644 --- a/src/MPIIO/dump_xyz_mpiio.cpp +++ b/src/MPIIO/dump_xyz_mpiio.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MPIIO/restart_mpiio.cpp b/src/MPIIO/restart_mpiio.cpp index 8354a83bdb..830ec0de4f 100644 --- a/src/MPIIO/restart_mpiio.cpp +++ b/src/MPIIO/restart_mpiio.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/MSCG/fix_mscg.cpp b/src/MSCG/fix_mscg.cpp index 38635b0891..42e04f1356 100644 --- a/src/MSCG/fix_mscg.cpp +++ b/src/MSCG/fix_mscg.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/OPT/pair_eam_alloy_opt.cpp b/src/OPT/pair_eam_alloy_opt.cpp index 86ee369159..6d41b01470 100644 --- a/src/OPT/pair_eam_alloy_opt.cpp +++ b/src/OPT/pair_eam_alloy_opt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/OPT/pair_eam_fs_opt.cpp b/src/OPT/pair_eam_fs_opt.cpp index 10832dbb4b..8b6ddb3663 100644 --- a/src/OPT/pair_eam_fs_opt.cpp +++ b/src/OPT/pair_eam_fs_opt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp index 67923515c9..8091ca1383 100644 --- a/src/OPT/pair_eam_opt.cpp +++ b/src/OPT/pair_eam_opt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.cpp b/src/OPT/pair_lj_charmm_coul_long_opt.cpp index 998d88b8cb..f3456bbaa3 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.cpp +++ b/src/OPT/pair_lj_charmm_coul_long_opt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/OPT/pair_lj_cut_coul_long_opt.cpp b/src/OPT/pair_lj_cut_coul_long_opt.cpp index 4d73b91d30..3022ccf2b4 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.cpp +++ b/src/OPT/pair_lj_cut_coul_long_opt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/OPT/pair_lj_cut_opt.cpp b/src/OPT/pair_lj_cut_opt.cpp index 7a5d6978fd..e18967fb8e 100644 --- a/src/OPT/pair_lj_cut_opt.cpp +++ b/src/OPT/pair_lj_cut_opt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp index 9384720163..2894b6a201 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp index b530eda1d3..a812654290 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.cpp +++ b/src/OPT/pair_lj_long_coul_long_opt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/OPT/pair_morse_opt.cpp b/src/OPT/pair_morse_opt.cpp index 56c101a993..e3673b1056 100644 --- a/src/OPT/pair_morse_opt.cpp +++ b/src/OPT/pair_morse_opt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/OPT/pair_ufm_opt.cpp b/src/OPT/pair_ufm_opt.cpp index 9d7b79527c..cf862a335a 100644 --- a/src/OPT/pair_ufm_opt.cpp +++ b/src/OPT/pair_ufm_opt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index 4ea0fd4a23..9c1d2e2ffe 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PERI/compute_damage_atom.cpp b/src/PERI/compute_damage_atom.cpp index 17b0374e0a..352735f092 100644 --- a/src/PERI/compute_damage_atom.cpp +++ b/src/PERI/compute_damage_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PERI/compute_dilatation_atom.cpp b/src/PERI/compute_dilatation_atom.cpp index 9ea03acd04..a510ec1fd7 100644 --- a/src/PERI/compute_dilatation_atom.cpp +++ b/src/PERI/compute_dilatation_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PERI/compute_plasticity_atom.cpp b/src/PERI/compute_plasticity_atom.cpp index 829f10e327..208716d8b2 100644 --- a/src/PERI/compute_plasticity_atom.cpp +++ b/src/PERI/compute_plasticity_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp index 99210bde5b..25d4010506 100644 --- a/src/PERI/fix_peri_neigh.cpp +++ b/src/PERI/fix_peri_neigh.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp index c7bc0a09ba..139eb9a26a 100644 --- a/src/PERI/pair_peri_eps.cpp +++ b/src/PERI/pair_peri_eps.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp index dd88e0b42b..17e30172bf 100644 --- a/src/PERI/pair_peri_lps.cpp +++ b/src/PERI/pair_peri_lps.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index aeb977c999..ca74f67ccd 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp index 1814ae2970..d1599af7f9 100644 --- a/src/PERI/pair_peri_ves.cpp +++ b/src/PERI/pair_peri_ves.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp index 4434b28d16..d15e3c929c 100644 --- a/src/PLUGIN/plugin.cpp +++ b/src/PLUGIN/plugin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp index d185523537..6b538beffd 100644 --- a/src/POEMS/fix_poems.cpp +++ b/src/POEMS/fix_poems.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp index 82baef909b..b13aca0c31 100644 --- a/src/PYTHON/fix_python_invoke.cpp +++ b/src/PYTHON/fix_python_invoke.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp index 8ec2e1b74d..0072cc30c8 100644 --- a/src/PYTHON/fix_python_move.cpp +++ b/src/PYTHON/fix_python_move.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp index adf7e2bb49..95d50620cc 100644 --- a/src/PYTHON/pair_python.cpp +++ b/src/PYTHON/pair_python.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index e2484f62f7..6d5f9ae274 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index fe6948c6a0..5a29a59a2b 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp index 397393b786..8fd88d9b56 100644 --- a/src/QEQ/fix_qeq_dynamic.cpp +++ b/src/QEQ/fix_qeq_dynamic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp index 0bdf65dc18..551822b104 100644 --- a/src/QEQ/fix_qeq_fire.cpp +++ b/src/QEQ/fix_qeq_fire.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index 4ef24e6a97..2887d8e84d 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index df720bc490..bc5f894ead 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp index 73f7cdf879..188cccae87 100644 --- a/src/QEQ/fix_qeq_slater.cpp +++ b/src/QEQ/fix_qeq_slater.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp index 0ef14b8603..e9c25ed733 100644 --- a/src/REPLICA/compute_event_displace.cpp +++ b/src/REPLICA/compute_event_displace.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/fix_event.cpp b/src/REPLICA/fix_event.cpp index 8862030b7e..a824dc5fa1 100644 --- a/src/REPLICA/fix_event.cpp +++ b/src/REPLICA/fix_event.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp index 5b9c0f48eb..8cc40a36f4 100644 --- a/src/REPLICA/fix_event_hyper.cpp +++ b/src/REPLICA/fix_event_hyper.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/fix_event_prd.cpp b/src/REPLICA/fix_event_prd.cpp index 4922a1a3b1..3f5648ee04 100644 --- a/src/REPLICA/fix_event_prd.cpp +++ b/src/REPLICA/fix_event_prd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/fix_event_tad.cpp b/src/REPLICA/fix_event_tad.cpp index 723938f739..5b4221da72 100644 --- a/src/REPLICA/fix_event_tad.cpp +++ b/src/REPLICA/fix_event_tad.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/fix_hyper.cpp b/src/REPLICA/fix_hyper.cpp index a6b6c4ad43..d2fc98a2a3 100644 --- a/src/REPLICA/fix_hyper.cpp +++ b/src/REPLICA/fix_hyper.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index ebd07ae55f..14a0a2516f 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index e4cc61f77f..40697430dd 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index 77a4c1c666..147ffcf128 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index 8eb1c143e9..f664741106 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index 295e97dee8..77ed8c4e7e 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp index 2ba0340109..035212b653 100644 --- a/src/REPLICA/prd.cpp +++ b/src/REPLICA/prd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp index a849e7a242..624cc7709a 100644 --- a/src/REPLICA/tad.cpp +++ b/src/REPLICA/tad.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index d3894060a3..411bd345f4 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index d3cda94ef1..e2a151a95f 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp index d1567cfe2e..d2b337e2e6 100644 --- a/src/RIGID/compute_erotate_rigid.cpp +++ b/src/RIGID/compute_erotate_rigid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp index 9da5aabb9a..21cb595c09 100644 --- a/src/RIGID/compute_ke_rigid.cpp +++ b/src/RIGID/compute_ke_rigid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp index 9de227531d..0831c67660 100644 --- a/src/RIGID/compute_rigid_local.cpp +++ b/src/RIGID/compute_rigid_local.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp index 4bfabea3dd..01be158d08 100644 --- a/src/RIGID/fix_ehex.cpp +++ b/src/RIGID/fix_ehex.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp index 90aa6d487a..29f95f23a6 100644 --- a/src/RIGID/fix_rattle.cpp +++ b/src/RIGID/fix_rattle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index e8f251856d..ccb88f9860 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp index 3c4e332fd2..aaaabdddf0 100644 --- a/src/RIGID/fix_rigid_nh.cpp +++ b/src/RIGID/fix_rigid_nh.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp index cc7ea24c34..da3c814c47 100644 --- a/src/RIGID/fix_rigid_nh_small.cpp +++ b/src/RIGID/fix_rigid_nh_small.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_nph.cpp b/src/RIGID/fix_rigid_nph.cpp index 1c93df4599..2d02b728a2 100644 --- a/src/RIGID/fix_rigid_nph.cpp +++ b/src/RIGID/fix_rigid_nph.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp index ad5a48f1c2..654794ac9e 100644 --- a/src/RIGID/fix_rigid_nph_small.cpp +++ b/src/RIGID/fix_rigid_nph_small.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_npt.cpp b/src/RIGID/fix_rigid_npt.cpp index 4f65929476..ece517eb96 100644 --- a/src/RIGID/fix_rigid_npt.cpp +++ b/src/RIGID/fix_rigid_npt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp index 6f7c025bc8..fd2d3ba5b9 100644 --- a/src/RIGID/fix_rigid_npt_small.cpp +++ b/src/RIGID/fix_rigid_npt_small.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_nve.cpp b/src/RIGID/fix_rigid_nve.cpp index b4c52c7774..7fee2bfb61 100644 --- a/src/RIGID/fix_rigid_nve.cpp +++ b/src/RIGID/fix_rigid_nve.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_nve_small.cpp b/src/RIGID/fix_rigid_nve_small.cpp index 106d23d34a..536305d32b 100644 --- a/src/RIGID/fix_rigid_nve_small.cpp +++ b/src/RIGID/fix_rigid_nve_small.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_nvt.cpp b/src/RIGID/fix_rigid_nvt.cpp index dd930a6766..682da72ecc 100644 --- a/src/RIGID/fix_rigid_nvt.cpp +++ b/src/RIGID/fix_rigid_nvt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_nvt_small.cpp b/src/RIGID/fix_rigid_nvt_small.cpp index 0392f9c881..5cc37090a6 100644 --- a/src/RIGID/fix_rigid_nvt_small.cpp +++ b/src/RIGID/fix_rigid_nvt_small.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index 05856dc3fa..c75de2c3cd 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index f8c6b661b4..f2875f5e57 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp index 8887139ee2..d2eddba703 100644 --- a/src/SHOCK/fix_append_atoms.cpp +++ b/src/SHOCK/fix_append_atoms.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp index 9e6ef32f5a..c775da4420 100644 --- a/src/SHOCK/fix_msst.cpp +++ b/src/SHOCK/fix_msst.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp index 20038c7df6..c477be8db8 100644 --- a/src/SHOCK/fix_nphug.cpp +++ b/src/SHOCK/fix_nphug.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp index 0111214ae9..07897e28bc 100644 --- a/src/SHOCK/fix_wall_piston.cpp +++ b/src/SHOCK/fix_wall_piston.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp index 47679fd8cc..49b812151c 100644 --- a/src/SNAP/compute_sna_atom.cpp +++ b/src/SNAP/compute_sna_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp index 0e2a74eea0..3f5794a071 100644 --- a/src/SNAP/compute_snad_atom.cpp +++ b/src/SNAP/compute_snad_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index d7655dba5f..d7accbd498 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp index 4a6fa3c717..d0d0ceb298 100644 --- a/src/SNAP/compute_snav_atom.cpp +++ b/src/SNAP/compute_snav_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 0d1964e73c..2bbd668019 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp index 5568dd002e..89986f5114 100644 --- a/src/SNAP/sna.cpp +++ b/src/SNAP/sna.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index c15cf0fd7c..209b0c3517 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index c43e7784b4..6a408b9db1 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index ae9d637180..ce649cc9af 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp index 7bef18e9e7..75e9ccceba 100644 --- a/src/SPIN/fix_neb_spin.cpp +++ b/src/SPIN/fix_neb_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index b340a08c65..c13c47d079 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index e2ddccdd89..7db81ee7b8 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp index d3114d052c..b9eb5b366d 100644 --- a/src/SPIN/fix_setforce_spin.cpp +++ b/src/SPIN/fix_setforce_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 3bcb356fe1..4b2c6c7f94 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp index de2bd5c3ae..bf749d13cf 100644 --- a/src/SPIN/min_spin_cg.cpp +++ b/src/SPIN/min_spin_cg.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp index 1f8d72664d..ae14e96775 100644 --- a/src/SPIN/min_spin_lbfgs.cpp +++ b/src/SPIN/min_spin_lbfgs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 1761f73323..8f0c7539a4 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 815ed2d290..6c6a8bc508 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index 2679f0fd6d..25651b6a73 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/ diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index 3b4c861e0c..4586616bc5 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/ diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index e6ed5e4609..85d9532e13 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index b7dd6ffc17..8f67bef389 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index 858c103cf3..23260ba933 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 33ad364aaa..105c8e7b6f 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 049a14c82f..bd7631541f 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index 1ba6e4a03f..a6daed3cba 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/SRD/fix_wall_srd.cpp b/src/SRD/fix_wall_srd.cpp index f30ba5b8e0..ac66a3089d 100644 --- a/src/SRD/fix_wall_srd.cpp +++ b/src/SRD/fix_wall_srd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-ADIOS/dump_atom_adios.cpp b/src/USER-ADIOS/dump_atom_adios.cpp index 5d4bbd2377..b9dfd8010c 100644 --- a/src/USER-ADIOS/dump_atom_adios.cpp +++ b/src/USER-ADIOS/dump_atom_adios.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-ADIOS/dump_custom_adios.cpp b/src/USER-ADIOS/dump_custom_adios.cpp index 18a3c7ef9e..8b7023afb4 100644 --- a/src/USER-ADIOS/dump_custom_adios.cpp +++ b/src/USER-ADIOS/dump_custom_adios.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-ADIOS/reader_adios.cpp b/src/USER-ADIOS/reader_adios.cpp index 5cb0cb12ea..a2a987d54d 100644 --- a/src/USER-ADIOS/reader_adios.cpp +++ b/src/USER-ADIOS/reader_adios.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-ATC/fix_atc.cpp b/src/USER-ATC/fix_atc.cpp index 843dc41194..9598b4e5ef 100644 --- a/src/USER-ATC/fix_atc.cpp +++ b/src/USER-ATC/fix_atc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/ diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index 49b13c28ae..cff7b4786b 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-AWPMD/fix_nve_awpmd.cpp b/src/USER-AWPMD/fix_nve_awpmd.cpp index bd2668da09..2a0ab09bf5 100644 --- a/src/USER-AWPMD/fix_nve_awpmd.cpp +++ b/src/USER-AWPMD/fix_nve_awpmd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp index 54f851171b..6730acdb9d 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.cpp +++ b/src/USER-AWPMD/pair_awpmd_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp index 49c644be71..3b2f19f7db 100644 --- a/src/USER-BOCS/compute_pressure_bocs.cpp +++ b/src/USER-BOCS/compute_pressure_bocs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp index 20c2a9dfe8..95bb5005e9 100644 --- a/src/USER-BOCS/fix_bocs.cpp +++ b/src/USER-BOCS/fix_bocs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/bond_oxdna2_fene.cpp b/src/USER-CGDNA/bond_oxdna2_fene.cpp index b846e52ddc..8778a170b1 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna2_fene.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index abff3804b8..97bfa3a7b4 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/bond_oxrna2_fene.cpp b/src/USER-CGDNA/bond_oxrna2_fene.cpp index 9aaf7fe036..dd50168ad7 100644 --- a/src/USER-CGDNA/bond_oxrna2_fene.cpp +++ b/src/USER-CGDNA/bond_oxrna2_fene.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/fix_nve_dot.cpp b/src/USER-CGDNA/fix_nve_dot.cpp index 8bc60d6edc..e1c97af80e 100644 --- a/src/USER-CGDNA/fix_nve_dot.cpp +++ b/src/USER-CGDNA/fix_nve_dot.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp index 008902dce1..ed9d127829 100644 --- a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp +++ b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp index 47d16c4806..d5353f31e4 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp index 6b0df2cde6..0dcf7c3e30 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxdna2_excv.cpp b/src/USER-CGDNA/pair_oxdna2_excv.cpp index 173c3d28db..3392efb3d8 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna2_excv.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp index c062bbfa99..81696b0d86 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp index e5f2a5cad5..b0c2a9c180 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna_excv.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index 3e1d51ddf1..ed0f70ba98 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp index 6aed2d854c..50d1051699 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.cpp +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp index c1b63ea2fa..eacf571151 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxrna2_dh.cpp b/src/USER-CGDNA/pair_oxrna2_dh.cpp index 2f7257a143..0db315dae2 100644 --- a/src/USER-CGDNA/pair_oxrna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxrna2_dh.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxrna2_excv.cpp b/src/USER-CGDNA/pair_oxrna2_excv.cpp index 254c50d96d..07f3c5e45a 100644 --- a/src/USER-CGDNA/pair_oxrna2_excv.cpp +++ b/src/USER-CGDNA/pair_oxrna2_excv.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.cpp b/src/USER-CGDNA/pair_oxrna2_hbond.cpp index 7e6dc32b2e..702aff6334 100644 --- a/src/USER-CGDNA/pair_oxrna2_hbond.cpp +++ b/src/USER-CGDNA/pair_oxrna2_hbond.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxrna2_stk.cpp b/src/USER-CGDNA/pair_oxrna2_stk.cpp index 3b02a57501..1173b886a4 100644 --- a/src/USER-CGDNA/pair_oxrna2_stk.cpp +++ b/src/USER-CGDNA/pair_oxrna2_stk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.cpp b/src/USER-CGDNA/pair_oxrna2_xstk.cpp index 71c6ca0356..4990e0793b 100644 --- a/src/USER-CGDNA/pair_oxrna2_xstk.cpp +++ b/src/USER-CGDNA/pair_oxrna2_xstk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGSDK/angle_sdk.cpp b/src/USER-CGSDK/angle_sdk.cpp index 16caa00d21..9497dba498 100644 --- a/src/USER-CGSDK/angle_sdk.cpp +++ b/src/USER-CGSDK/angle_sdk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGSDK/pair_lj_sdk.cpp b/src/USER-CGSDK/pair_lj_sdk.cpp index fd9e13fecf..b288a83727 100644 --- a/src/USER-CGSDK/pair_lj_sdk.cpp +++ b/src/USER-CGSDK/pair_lj_sdk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp index 293a4b1b9c..ea1cc08438 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp +++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp index 2e94fe815d..c1af01d271 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp +++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp index eb7d1820e5..b1c9877599 100644 --- a/src/USER-COLVARS/colvarproxy_lammps.cpp +++ b/src/USER-COLVARS/colvarproxy_lammps.cpp @@ -1,3 +1,4 @@ +// clang-format off // -*- c++ -*- // This file is part of the Collective Variables module (Colvars). diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp index a1b992059e..d0d2146190 100644 --- a/src/USER-COLVARS/fix_colvars.cpp +++ b/src/USER-COLVARS/fix_colvars.cpp @@ -1,3 +1,4 @@ +// clang-format off // -*- c++ -*- // This file is part of the Collective Variables module (Colvars). diff --git a/src/USER-COLVARS/group_ndx.cpp b/src/USER-COLVARS/group_ndx.cpp index 48d4157fc9..30b3ce54e1 100644 --- a/src/USER-COLVARS/group_ndx.cpp +++ b/src/USER-COLVARS/group_ndx.cpp @@ -1,3 +1,4 @@ +// clang-format off // -*- c++ -*- /* ---------------------------------------------------------------------- diff --git a/src/USER-COLVARS/ndx_group.cpp b/src/USER-COLVARS/ndx_group.cpp index 5e2bee22a6..138b9c40c7 100644 --- a/src/USER-COLVARS/ndx_group.cpp +++ b/src/USER-COLVARS/ndx_group.cpp @@ -1,3 +1,4 @@ +// clang-format off // -*- c++ -*- /* ---------------------------------------------------------------------- diff --git a/src/USER-DIFFRACTION/compute_saed.cpp b/src/USER-DIFFRACTION/compute_saed.cpp index b1fa296315..fb91dad703 100644 --- a/src/USER-DIFFRACTION/compute_saed.cpp +++ b/src/USER-DIFFRACTION/compute_saed.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DIFFRACTION/compute_xrd.cpp b/src/USER-DIFFRACTION/compute_xrd.cpp index 720e5809b1..de54ee4276 100644 --- a/src/USER-DIFFRACTION/compute_xrd.cpp +++ b/src/USER-DIFFRACTION/compute_xrd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.cpp b/src/USER-DIFFRACTION/fix_saed_vtk.cpp index 39c0ddc9d1..13286c7aff 100644 --- a/src/USER-DIFFRACTION/fix_saed_vtk.cpp +++ b/src/USER-DIFFRACTION/fix_saed_vtk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp index 0560d190d2..73c724c022 100644 --- a/src/USER-DPD/atom_vec_dpd.cpp +++ b/src/USER-DPD/atom_vec_dpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/compute_dpd.cpp b/src/USER-DPD/compute_dpd.cpp index 437d4c9bc6..991b57de07 100644 --- a/src/USER-DPD/compute_dpd.cpp +++ b/src/USER-DPD/compute_dpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/compute_dpd_atom.cpp b/src/USER-DPD/compute_dpd_atom.cpp index 9053d8af31..bce6ddaa00 100644 --- a/src/USER-DPD/compute_dpd_atom.cpp +++ b/src/USER-DPD/compute_dpd_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/fix_dpd_energy.cpp b/src/USER-DPD/fix_dpd_energy.cpp index dae250203d..dce5a18bd2 100644 --- a/src/USER-DPD/fix_dpd_energy.cpp +++ b/src/USER-DPD/fix_dpd_energy.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/fix_eos_cv.cpp b/src/USER-DPD/fix_eos_cv.cpp index 1bcdb9dbc6..11fe54a95a 100644 --- a/src/USER-DPD/fix_eos_cv.cpp +++ b/src/USER-DPD/fix_eos_cv.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/fix_eos_table.cpp b/src/USER-DPD/fix_eos_table.cpp index 0d23f32b4e..34ff7d038d 100644 --- a/src/USER-DPD/fix_eos_table.cpp +++ b/src/USER-DPD/fix_eos_table.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index 7b0bec93f2..bef88a5d9d 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 4f0f381e6d..07cbbbc3eb 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index bf826bd742..e5d7314831 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index db3425c259..6852e2aeb5 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 2c57367b20..5a6bdf6e11 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index 803a80f3e3..5077f83486 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index c20dabe28f..8ca5e3ba56 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index 4feb5a53ce..cc01f845f3 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index a97abcc84c..1a5366c285 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 37013bcf48..2209571c5e 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/pair_multi_lucy.cpp b/src/USER-DPD/pair_multi_lucy.cpp index 85cab8a37f..f163f80bbc 100644 --- a/src/USER-DPD/pair_multi_lucy.cpp +++ b/src/USER-DPD/pair_multi_lucy.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index 5bea395725..eb090cc035 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index 85879d11fa..17366b911a 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DRUDE/compute_temp_drude.cpp b/src/USER-DRUDE/compute_temp_drude.cpp index 4325c9d6ae..a44adadc85 100644 --- a/src/USER-DRUDE/compute_temp_drude.cpp +++ b/src/USER-DRUDE/compute_temp_drude.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DRUDE/fix_drude.cpp b/src/USER-DRUDE/fix_drude.cpp index 49ea5a03e7..4ec23b712b 100644 --- a/src/USER-DRUDE/fix_drude.cpp +++ b/src/USER-DRUDE/fix_drude.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DRUDE/fix_drude_transform.cpp b/src/USER-DRUDE/fix_drude_transform.cpp index d75481c2c8..acd6f5329a 100644 --- a/src/USER-DRUDE/fix_drude_transform.cpp +++ b/src/USER-DRUDE/fix_drude_transform.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DRUDE/fix_langevin_drude.cpp b/src/USER-DRUDE/fix_langevin_drude.cpp index 44d2556b61..189483b434 100644 --- a/src/USER-DRUDE/fix_langevin_drude.cpp +++ b/src/USER-DRUDE/fix_langevin_drude.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DRUDE/fix_tgnh_drude.cpp b/src/USER-DRUDE/fix_tgnh_drude.cpp index 3cde93f1b5..556c58e7ac 100644 --- a/src/USER-DRUDE/fix_tgnh_drude.cpp +++ b/src/USER-DRUDE/fix_tgnh_drude.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DRUDE/fix_tgnpt_drude.cpp b/src/USER-DRUDE/fix_tgnpt_drude.cpp index 301e0aa029..848c3c5a03 100644 --- a/src/USER-DRUDE/fix_tgnpt_drude.cpp +++ b/src/USER-DRUDE/fix_tgnpt_drude.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DRUDE/fix_tgnvt_drude.cpp b/src/USER-DRUDE/fix_tgnvt_drude.cpp index ab566058d4..1343987b41 100644 --- a/src/USER-DRUDE/fix_tgnvt_drude.cpp +++ b/src/USER-DRUDE/fix_tgnvt_drude.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DRUDE/pair_coul_tt.cpp b/src/USER-DRUDE/pair_coul_tt.cpp index a807ea3c16..286e16ad4a 100644 --- a/src/USER-DRUDE/pair_coul_tt.cpp +++ b/src/USER-DRUDE/pair_coul_tt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp index 84437f408a..7989598040 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp index 418705e0a3..f11a1bea36 100644 --- a/src/USER-DRUDE/pair_thole.cpp +++ b/src/USER-DRUDE/pair_thole.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp index 8bf0ee1a6b..82153e7b4d 100644 --- a/src/USER-EFF/atom_vec_electron.cpp +++ b/src/USER-EFF/atom_vec_electron.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/compute_ke_atom_eff.cpp b/src/USER-EFF/compute_ke_atom_eff.cpp index c2342c4b5b..1b91578546 100644 --- a/src/USER-EFF/compute_ke_atom_eff.cpp +++ b/src/USER-EFF/compute_ke_atom_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/compute_ke_eff.cpp b/src/USER-EFF/compute_ke_eff.cpp index 6250fc74a6..aef5554325 100644 --- a/src/USER-EFF/compute_ke_eff.cpp +++ b/src/USER-EFF/compute_ke_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp index 620a7eba21..c8b65c86c9 100644 --- a/src/USER-EFF/compute_temp_deform_eff.cpp +++ b/src/USER-EFF/compute_temp_deform_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp index 33876a3d95..b12cec8688 100644 --- a/src/USER-EFF/compute_temp_eff.cpp +++ b/src/USER-EFF/compute_temp_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp index 50ebf8abbe..8c0c544028 100644 --- a/src/USER-EFF/compute_temp_region_eff.cpp +++ b/src/USER-EFF/compute_temp_region_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/fix_langevin_eff.cpp b/src/USER-EFF/fix_langevin_eff.cpp index 9c4ec9024d..d5a80b13fd 100644 --- a/src/USER-EFF/fix_langevin_eff.cpp +++ b/src/USER-EFF/fix_langevin_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/fix_nh_eff.cpp b/src/USER-EFF/fix_nh_eff.cpp index 34a4767b84..7509114778 100644 --- a/src/USER-EFF/fix_nh_eff.cpp +++ b/src/USER-EFF/fix_nh_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/fix_nph_eff.cpp b/src/USER-EFF/fix_nph_eff.cpp index 1e9871da02..d4c2615a4a 100644 --- a/src/USER-EFF/fix_nph_eff.cpp +++ b/src/USER-EFF/fix_nph_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/fix_npt_eff.cpp b/src/USER-EFF/fix_npt_eff.cpp index 4612810c02..72e5cb3788 100644 --- a/src/USER-EFF/fix_npt_eff.cpp +++ b/src/USER-EFF/fix_npt_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp index 436f6f56da..c9f26462bf 100644 --- a/src/USER-EFF/fix_nve_eff.cpp +++ b/src/USER-EFF/fix_nve_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/fix_nvt_eff.cpp b/src/USER-EFF/fix_nvt_eff.cpp index 1748530fba..e52c8fd1c2 100644 --- a/src/USER-EFF/fix_nvt_eff.cpp +++ b/src/USER-EFF/fix_nvt_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp index 36a5cbb8ab..5042cb6a93 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.cpp +++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/fix_temp_rescale_eff.cpp b/src/USER-EFF/fix_temp_rescale_eff.cpp index 0d3bf6ed43..536d18bfe9 100644 --- a/src/USER-EFF/fix_temp_rescale_eff.cpp +++ b/src/USER-EFF/fix_temp_rescale_eff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp index 2413a30635..3e5eb041e7 100644 --- a/src/USER-EFF/pair_eff_cut.cpp +++ b/src/USER-EFF/pair_eff_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp index b055c24dec..cae6a919c0 100644 --- a/src/USER-FEP/compute_fep.cpp +++ b/src/USER-FEP/compute_fep.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp index 7f17179087..b16c03578a 100644 --- a/src/USER-FEP/fix_adapt_fep.cpp +++ b/src/USER-FEP/fix_adapt_fep.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp index a9a7e36bd6..ea74a2ffa5 100644 --- a/src/USER-FEP/pair_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_coul_cut_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_coul_long_soft.cpp b/src/USER-FEP/pair_coul_long_soft.cpp index 95285bdf4b..9e4d8e78e5 100644 --- a/src/USER-FEP/pair_coul_long_soft.cpp +++ b/src/USER-FEP/pair_coul_long_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp index 27968182e7..8d300241f2 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp index 8b462b0ac7..149d6d7496 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp index 90f65c9ae5..33de0bb6ef 100644 --- a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_lj_class2_soft.cpp b/src/USER-FEP/pair_lj_class2_soft.cpp index df8d1aaab6..bf9390f828 100644 --- a/src/USER-FEP/pair_lj_class2_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp index abe683385e..887348cdc6 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp index 608e4a8244..a53583f27f 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp index 8c2f878a8d..2405bb76bf 100644 --- a/src/USER-FEP/pair_lj_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp index 7f9519083c..80588f9a4c 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_morse_soft.cpp b/src/USER-FEP/pair_morse_soft.cpp index d429503237..d0d961e0d0 100644 --- a/src/USER-FEP/pair_morse_soft.cpp +++ b/src/USER-FEP/pair_morse_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-FEP/pair_tip4p_long_soft.cpp b/src/USER-FEP/pair_tip4p_long_soft.cpp index a72a0eb024..a89b77347f 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_tip4p_long_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-H5MD/dump_h5md.cpp b/src/USER-H5MD/dump_h5md.cpp index d22f31bbe2..5fb39e4c52 100644 --- a/src/USER-H5MD/dump_h5md.cpp +++ b/src/USER-H5MD/dump_h5md.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/angle_charmm_intel.cpp b/src/USER-INTEL/angle_charmm_intel.cpp index bab6333580..43def4c5f4 100644 --- a/src/USER-INTEL/angle_charmm_intel.cpp +++ b/src/USER-INTEL/angle_charmm_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/angle_harmonic_intel.cpp b/src/USER-INTEL/angle_harmonic_intel.cpp index e3b310558e..2c7d15d50a 100644 --- a/src/USER-INTEL/angle_harmonic_intel.cpp +++ b/src/USER-INTEL/angle_harmonic_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/bond_fene_intel.cpp b/src/USER-INTEL/bond_fene_intel.cpp index 073d3b2b2e..f50a55b1d8 100644 --- a/src/USER-INTEL/bond_fene_intel.cpp +++ b/src/USER-INTEL/bond_fene_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/bond_harmonic_intel.cpp b/src/USER-INTEL/bond_harmonic_intel.cpp index 2697182c1d..001447bbc9 100644 --- a/src/USER-INTEL/bond_harmonic_intel.cpp +++ b/src/USER-INTEL/bond_harmonic_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp index d84658c797..87626f95ba 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.cpp +++ b/src/USER-INTEL/dihedral_charmm_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/dihedral_fourier_intel.cpp b/src/USER-INTEL/dihedral_fourier_intel.cpp index c06eb4823b..62441e19c4 100644 --- a/src/USER-INTEL/dihedral_fourier_intel.cpp +++ b/src/USER-INTEL/dihedral_fourier_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/dihedral_harmonic_intel.cpp b/src/USER-INTEL/dihedral_harmonic_intel.cpp index cfa8d8fda1..a46a5f11d8 100644 --- a/src/USER-INTEL/dihedral_harmonic_intel.cpp +++ b/src/USER-INTEL/dihedral_harmonic_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/dihedral_opls_intel.cpp b/src/USER-INTEL/dihedral_opls_intel.cpp index ec28d5ea9d..6be96a6f4b 100644 --- a/src/USER-INTEL/dihedral_opls_intel.cpp +++ b/src/USER-INTEL/dihedral_opls_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp index 6c7e108ca6..31b80c2fce 100644 --- a/src/USER-INTEL/fix_intel.cpp +++ b/src/USER-INTEL/fix_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_nh_intel.cpp b/src/USER-INTEL/fix_nh_intel.cpp index 6105892041..a4ca666cf8 100644 --- a/src/USER-INTEL/fix_nh_intel.cpp +++ b/src/USER-INTEL/fix_nh_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_npt_intel.cpp b/src/USER-INTEL/fix_npt_intel.cpp index 3f48130f99..9175b69207 100644 --- a/src/USER-INTEL/fix_npt_intel.cpp +++ b/src/USER-INTEL/fix_npt_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_nve_asphere_intel.cpp b/src/USER-INTEL/fix_nve_asphere_intel.cpp index 87a1731b50..1b10f19999 100644 --- a/src/USER-INTEL/fix_nve_asphere_intel.cpp +++ b/src/USER-INTEL/fix_nve_asphere_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_nve_intel.cpp b/src/USER-INTEL/fix_nve_intel.cpp index 713a5eea55..e5ebd5903c 100644 --- a/src/USER-INTEL/fix_nve_intel.cpp +++ b/src/USER-INTEL/fix_nve_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_nvt_intel.cpp b/src/USER-INTEL/fix_nvt_intel.cpp index 61259fba2f..81587b7970 100644 --- a/src/USER-INTEL/fix_nvt_intel.cpp +++ b/src/USER-INTEL/fix_nvt_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.cpp b/src/USER-INTEL/fix_nvt_sllod_intel.cpp index efe124cb2d..50dea71354 100644 --- a/src/USER-INTEL/fix_nvt_sllod_intel.cpp +++ b/src/USER-INTEL/fix_nvt_sllod_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/improper_cvff_intel.cpp b/src/USER-INTEL/improper_cvff_intel.cpp index 7f8b9ba21d..379ced4c62 100644 --- a/src/USER-INTEL/improper_cvff_intel.cpp +++ b/src/USER-INTEL/improper_cvff_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/improper_harmonic_intel.cpp b/src/USER-INTEL/improper_harmonic_intel.cpp index 8615912e01..4aeaade6b2 100644 --- a/src/USER-INTEL/improper_harmonic_intel.cpp +++ b/src/USER-INTEL/improper_harmonic_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp index 925900875f..2f62cd29e0 100644 --- a/src/USER-INTEL/intel_buffers.cpp +++ b/src/USER-INTEL/intel_buffers.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/nbin_intel.cpp b/src/USER-INTEL/nbin_intel.cpp index 31b53e3462..bf3199be43 100644 --- a/src/USER-INTEL/nbin_intel.cpp +++ b/src/USER-INTEL/nbin_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp index d15c5d9d4e..92bd2b86c6 100644 --- a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp +++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_full_bin_intel.cpp b/src/USER-INTEL/npair_full_bin_intel.cpp index 7d16955493..60c8cf2e9c 100644 --- a/src/USER-INTEL/npair_full_bin_intel.cpp +++ b/src/USER-INTEL/npair_full_bin_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_intel.cpp index 5b886d3de3..a18dcf85d3 100644 --- a/src/USER-INTEL/npair_half_bin_newton_intel.cpp +++ b/src/USER-INTEL/npair_half_bin_newton_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp index 3c3680af03..98f17062b4 100644 --- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp +++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_halffull_newton_intel.cpp b/src/USER-INTEL/npair_halffull_newton_intel.cpp index b45c1a8023..3eee63f430 100644 --- a/src/USER-INTEL/npair_halffull_newton_intel.cpp +++ b/src/USER-INTEL/npair_halffull_newton_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp index c224775a26..66a2b72c9b 100644 --- a/src/USER-INTEL/npair_intel.cpp +++ b/src/USER-INTEL/npair_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_skip_intel.cpp b/src/USER-INTEL/npair_skip_intel.cpp index 53900f116f..cb7dacd296 100644 --- a/src/USER-INTEL/npair_skip_intel.cpp +++ b/src/USER-INTEL/npair_skip_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_airebo_intel.cpp b/src/USER-INTEL/pair_airebo_intel.cpp index f8f094ec9f..fc99ae2bcd 100644 --- a/src/USER-INTEL/pair_airebo_intel.cpp +++ b/src/USER-INTEL/pair_airebo_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_airebo_morse_intel.cpp b/src/USER-INTEL/pair_airebo_morse_intel.cpp index f17dacd8e2..94c6fab6fa 100644 --- a/src/USER-INTEL/pair_airebo_morse_intel.cpp +++ b/src/USER-INTEL/pair_airebo_morse_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp index 010237dcdf..0bd4dfec0d 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.cpp b/src/USER-INTEL/pair_buck_coul_long_intel.cpp index 72d78fb6c7..3a1d0e8185 100644 --- a/src/USER-INTEL/pair_buck_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_long_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_buck_intel.cpp b/src/USER-INTEL/pair_buck_intel.cpp index df81b6852f..5ffe069ad5 100644 --- a/src/USER-INTEL/pair_buck_intel.cpp +++ b/src/USER-INTEL/pair_buck_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp index 45da3cccd7..6d2e80433c 100644 --- a/src/USER-INTEL/pair_dpd_intel.cpp +++ b/src/USER-INTEL/pair_dpd_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp index 04ee07ca82..aeaba94f24 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.cpp +++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_eam_fs_intel.cpp b/src/USER-INTEL/pair_eam_fs_intel.cpp index 0eb2cda43d..aa7c47f096 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.cpp +++ b/src/USER-INTEL/pair_eam_fs_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp index 206bdd5ee6..d0fc30bb9c 100644 --- a/src/USER-INTEL/pair_eam_intel.cpp +++ b/src/USER-INTEL/pair_eam_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp index fd79b5812b..b7918ef8a8 100644 --- a/src/USER-INTEL/pair_gayberne_intel.cpp +++ b/src/USER-INTEL/pair_gayberne_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp index 850af0de6f..eb36342d7f 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp index b89deacc0b..d8aa49dd15 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp index 111f5610b6..e56acbbfab 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp index 6499f1cec8..1a182f2a22 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp index 3292ea463d..13c3511b1e 100644 --- a/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_rebo_intel.cpp b/src/USER-INTEL/pair_rebo_intel.cpp index d5661b5489..c5aea04471 100644 --- a/src/USER-INTEL/pair_rebo_intel.cpp +++ b/src/USER-INTEL/pair_rebo_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp index bc5c40a258..3df89dd246 100644 --- a/src/USER-INTEL/pair_sw_intel.cpp +++ b/src/USER-INTEL/pair_sw_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp index eb3ce562fa..c7766f11b5 100644 --- a/src/USER-INTEL/pair_tersoff_intel.cpp +++ b/src/USER-INTEL/pair_tersoff_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pppm_disp_intel.cpp b/src/USER-INTEL/pppm_disp_intel.cpp index 88fb6374ab..d2cbeb2073 100644 --- a/src/USER-INTEL/pppm_disp_intel.cpp +++ b/src/USER-INTEL/pppm_disp_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp index c91066e314..cea0a13d84 100644 --- a/src/USER-INTEL/pppm_intel.cpp +++ b/src/USER-INTEL/pppm_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp index 4fe1cf7f92..31bd5987da 100644 --- a/src/USER-INTEL/verlet_lrt_intel.cpp +++ b/src/USER-INTEL/verlet_lrt_intel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp index dafd5d2a3a..b9b6d70245 100644 --- a/src/USER-LB/fix_lb_fluid.cpp +++ b/src/USER-LB/fix_lb_fluid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-LB/fix_lb_momentum.cpp b/src/USER-LB/fix_lb_momentum.cpp index 9a305f6fe1..56b4584e2d 100644 --- a/src/USER-LB/fix_lb_momentum.cpp +++ b/src/USER-LB/fix_lb_momentum.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-LB/fix_lb_pc.cpp b/src/USER-LB/fix_lb_pc.cpp index 78eb518481..3326e9fefb 100644 --- a/src/USER-LB/fix_lb_pc.cpp +++ b/src/USER-LB/fix_lb_pc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp index 2d94a90246..8a62ac11d0 100644 --- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp +++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-LB/fix_lb_viscous.cpp b/src/USER-LB/fix_lb_viscous.cpp index a13fea3a1a..e4b8099a27 100644 --- a/src/USER-LB/fix_lb_viscous.cpp +++ b/src/USER-LB/fix_lb_viscous.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/fix_manifoldforce.cpp b/src/USER-MANIFOLD/fix_manifoldforce.cpp index a5cc75f567..075774dd25 100644 --- a/src/USER-MANIFOLD/fix_manifoldforce.cpp +++ b/src/USER-MANIFOLD/fix_manifoldforce.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp index e8c06b0501..c7446812d4 100644 --- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp +++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp index 155d2b0842..1507bbd033 100644 --- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp +++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_cylinder.cpp b/src/USER-MANIFOLD/manifold_cylinder.cpp index 317934a34e..46ec695819 100644 --- a/src/USER-MANIFOLD/manifold_cylinder.cpp +++ b/src/USER-MANIFOLD/manifold_cylinder.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp index 9289fc93a5..6470a288e3 100644 --- a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp +++ b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_dumbbell.cpp b/src/USER-MANIFOLD/manifold_dumbbell.cpp index af5fdc9edb..fc83baf361 100644 --- a/src/USER-MANIFOLD/manifold_dumbbell.cpp +++ b/src/USER-MANIFOLD/manifold_dumbbell.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_ellipsoid.cpp b/src/USER-MANIFOLD/manifold_ellipsoid.cpp index ea62b335ef..f361a69727 100644 --- a/src/USER-MANIFOLD/manifold_ellipsoid.cpp +++ b/src/USER-MANIFOLD/manifold_ellipsoid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_factory.cpp b/src/USER-MANIFOLD/manifold_factory.cpp index 43e0029b29..d146cea607 100644 --- a/src/USER-MANIFOLD/manifold_factory.cpp +++ b/src/USER-MANIFOLD/manifold_factory.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp index 4893e86da2..28b4a1e01d 100644 --- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp +++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_plane.cpp b/src/USER-MANIFOLD/manifold_plane.cpp index b533c27197..e0d9185941 100644 --- a/src/USER-MANIFOLD/manifold_plane.cpp +++ b/src/USER-MANIFOLD/manifold_plane.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_plane_wiggle.cpp b/src/USER-MANIFOLD/manifold_plane_wiggle.cpp index f5e57d5f6f..e380949830 100644 --- a/src/USER-MANIFOLD/manifold_plane_wiggle.cpp +++ b/src/USER-MANIFOLD/manifold_plane_wiggle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_spine.cpp b/src/USER-MANIFOLD/manifold_spine.cpp index 96e0418188..84c339b2b5 100644 --- a/src/USER-MANIFOLD/manifold_spine.cpp +++ b/src/USER-MANIFOLD/manifold_spine.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_thylakoid.cpp b/src/USER-MANIFOLD/manifold_thylakoid.cpp index c8c9fe2721..69d5428e55 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid.cpp +++ b/src/USER-MANIFOLD/manifold_thylakoid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp index fc49e3715e..4a2d1060f1 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp +++ b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MANIFOLD/manifold_torus.cpp b/src/USER-MANIFOLD/manifold_torus.cpp index 1e25a3ffe2..1fd15a2f89 100644 --- a/src/USER-MANIFOLD/manifold_torus.cpp +++ b/src/USER-MANIFOLD/manifold_torus.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp index fe4308567d..48e8c13f76 100644 --- a/src/USER-MEAMC/meam_dens_final.cpp +++ b/src/USER-MEAMC/meam_dens_final.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MEAMC/meam_dens_init.cpp b/src/USER-MEAMC/meam_dens_init.cpp index 662838f8f7..b3596c68ca 100644 --- a/src/USER-MEAMC/meam_dens_init.cpp +++ b/src/USER-MEAMC/meam_dens_init.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MEAMC/meam_force.cpp b/src/USER-MEAMC/meam_force.cpp index 5f53299518..74c62990b9 100644 --- a/src/USER-MEAMC/meam_force.cpp +++ b/src/USER-MEAMC/meam_force.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MEAMC/meam_funcs.cpp b/src/USER-MEAMC/meam_funcs.cpp index 7292dd64b0..44f18ae30f 100644 --- a/src/USER-MEAMC/meam_funcs.cpp +++ b/src/USER-MEAMC/meam_funcs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MEAMC/meam_impl.cpp b/src/USER-MEAMC/meam_impl.cpp index 474db275fd..3cec46d28c 100644 --- a/src/USER-MEAMC/meam_impl.cpp +++ b/src/USER-MEAMC/meam_impl.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp index 3a62bf0942..952ac083e6 100644 --- a/src/USER-MEAMC/meam_setup_done.cpp +++ b/src/USER-MEAMC/meam_setup_done.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MEAMC/meam_setup_global.cpp b/src/USER-MEAMC/meam_setup_global.cpp index f48deb34b1..04de083865 100644 --- a/src/USER-MEAMC/meam_setup_global.cpp +++ b/src/USER-MEAMC/meam_setup_global.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MEAMC/meam_setup_param.cpp b/src/USER-MEAMC/meam_setup_param.cpp index bed769c770..08ca6f483b 100644 --- a/src/USER-MEAMC/meam_setup_param.cpp +++ b/src/USER-MEAMC/meam_setup_param.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index 7bbfcdd33a..d1e243894d 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/atom_vec_edpd.cpp b/src/USER-MESODPD/atom_vec_edpd.cpp index 4880b1303c..544cb9c945 100644 --- a/src/USER-MESODPD/atom_vec_edpd.cpp +++ b/src/USER-MESODPD/atom_vec_edpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/atom_vec_mdpd.cpp b/src/USER-MESODPD/atom_vec_mdpd.cpp index 44543beb61..0b438bbc81 100644 --- a/src/USER-MESODPD/atom_vec_mdpd.cpp +++ b/src/USER-MESODPD/atom_vec_mdpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/atom_vec_tdpd.cpp b/src/USER-MESODPD/atom_vec_tdpd.cpp index 67f40967cd..8c79c5a513 100644 --- a/src/USER-MESODPD/atom_vec_tdpd.cpp +++ b/src/USER-MESODPD/atom_vec_tdpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/compute_edpd_temp_atom.cpp b/src/USER-MESODPD/compute_edpd_temp_atom.cpp index 383b5676c1..9fa804b673 100644 --- a/src/USER-MESODPD/compute_edpd_temp_atom.cpp +++ b/src/USER-MESODPD/compute_edpd_temp_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/compute_tdpd_cc_atom.cpp b/src/USER-MESODPD/compute_tdpd_cc_atom.cpp index d616dfca4d..dbae2fde5e 100644 --- a/src/USER-MESODPD/compute_tdpd_cc_atom.cpp +++ b/src/USER-MESODPD/compute_tdpd_cc_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/fix_edpd_source.cpp b/src/USER-MESODPD/fix_edpd_source.cpp index 98a36e589a..c340b6e5ea 100644 --- a/src/USER-MESODPD/fix_edpd_source.cpp +++ b/src/USER-MESODPD/fix_edpd_source.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/fix_mvv_dpd.cpp b/src/USER-MESODPD/fix_mvv_dpd.cpp index 7d8658a065..f5e8076d15 100644 --- a/src/USER-MESODPD/fix_mvv_dpd.cpp +++ b/src/USER-MESODPD/fix_mvv_dpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/fix_mvv_edpd.cpp b/src/USER-MESODPD/fix_mvv_edpd.cpp index 200ab2564e..e9104f470d 100644 --- a/src/USER-MESODPD/fix_mvv_edpd.cpp +++ b/src/USER-MESODPD/fix_mvv_edpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/fix_mvv_tdpd.cpp b/src/USER-MESODPD/fix_mvv_tdpd.cpp index 8819595174..f5b32f97f3 100644 --- a/src/USER-MESODPD/fix_mvv_tdpd.cpp +++ b/src/USER-MESODPD/fix_mvv_tdpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/fix_tdpd_source.cpp b/src/USER-MESODPD/fix_tdpd_source.cpp index c0669552ff..29da4e04a8 100644 --- a/src/USER-MESODPD/fix_tdpd_source.cpp +++ b/src/USER-MESODPD/fix_tdpd_source.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/pair_edpd.cpp b/src/USER-MESODPD/pair_edpd.cpp index 147e5c322f..86ea3041d2 100644 --- a/src/USER-MESODPD/pair_edpd.cpp +++ b/src/USER-MESODPD/pair_edpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/pair_mdpd.cpp b/src/USER-MESODPD/pair_mdpd.cpp index 30589e19bd..b943946672 100644 --- a/src/USER-MESODPD/pair_mdpd.cpp +++ b/src/USER-MESODPD/pair_mdpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/pair_mdpd_rhosum.cpp b/src/USER-MESODPD/pair_mdpd_rhosum.cpp index 0f37daacce..c72a9dab68 100644 --- a/src/USER-MESODPD/pair_mdpd_rhosum.cpp +++ b/src/USER-MESODPD/pair_mdpd_rhosum.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESODPD/pair_tdpd.cpp b/src/USER-MESODPD/pair_tdpd.cpp index a57b682c1c..12d331ae72 100644 --- a/src/USER-MESODPD/pair_tdpd.cpp +++ b/src/USER-MESODPD/pair_tdpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESONT/atom_vec_mesont.cpp b/src/USER-MESONT/atom_vec_mesont.cpp index 89a099273b..3a0fa8dc18 100644 --- a/src/USER-MESONT/atom_vec_mesont.cpp +++ b/src/USER-MESONT/atom_vec_mesont.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESONT/compute_mesont.cpp b/src/USER-MESONT/compute_mesont.cpp index a20ed32f26..f480afc1f5 100644 --- a/src/USER-MESONT/compute_mesont.cpp +++ b/src/USER-MESONT/compute_mesont.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESONT/pair_mesocnt.cpp b/src/USER-MESONT/pair_mesocnt.cpp index 3a56c69d2d..9da8070173 100644 --- a/src/USER-MESONT/pair_mesocnt.cpp +++ b/src/USER-MESONT/pair_mesocnt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index 2a18bd64c9..2718d596bc 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_linalg.cpp b/src/USER-MGPT/mgpt_linalg.cpp index 77eeea0438..70244fe161 100644 --- a/src/USER-MGPT/mgpt_linalg.cpp +++ b/src/USER-MGPT/mgpt_linalg.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_readpot.cpp b/src/USER-MGPT/mgpt_readpot.cpp index 9b89894f6f..ffd1ec26a7 100644 --- a/src/USER-MGPT/mgpt_readpot.cpp +++ b/src/USER-MGPT/mgpt_readpot.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_splinetab.cpp b/src/USER-MGPT/mgpt_splinetab.cpp index d526dedcc6..655e23b267 100644 --- a/src/USER-MGPT/mgpt_splinetab.cpp +++ b/src/USER-MGPT/mgpt_splinetab.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/pair_mgpt.cpp b/src/USER-MGPT/pair_mgpt.cpp index 7061d1f86b..56f6212c66 100644 --- a/src/USER-MGPT/pair_mgpt.cpp +++ b/src/USER-MGPT/pair_mgpt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/angle_cosine_shift.cpp b/src/USER-MISC/angle_cosine_shift.cpp index 6c225b3e6d..168e766ab6 100644 --- a/src/USER-MISC/angle_cosine_shift.cpp +++ b/src/USER-MISC/angle_cosine_shift.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/angle_cosine_shift_exp.cpp b/src/USER-MISC/angle_cosine_shift_exp.cpp index 330b4fc5b6..1dd1e1bced 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.cpp +++ b/src/USER-MISC/angle_cosine_shift_exp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/angle_dipole.cpp b/src/USER-MISC/angle_dipole.cpp index cc63dbc046..a51cca143b 100644 --- a/src/USER-MISC/angle_dipole.cpp +++ b/src/USER-MISC/angle_dipole.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/angle_fourier.cpp b/src/USER-MISC/angle_fourier.cpp index 47b74fad99..8acb448805 100644 --- a/src/USER-MISC/angle_fourier.cpp +++ b/src/USER-MISC/angle_fourier.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/angle_fourier_simple.cpp b/src/USER-MISC/angle_fourier_simple.cpp index 2b40c2f12f..9e5c062faf 100644 --- a/src/USER-MISC/angle_fourier_simple.cpp +++ b/src/USER-MISC/angle_fourier_simple.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/angle_gaussian.cpp b/src/USER-MISC/angle_gaussian.cpp index b8bd68bd02..dac1f8c5b3 100644 --- a/src/USER-MISC/angle_gaussian.cpp +++ b/src/USER-MISC/angle_gaussian.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/angle_quartic.cpp b/src/USER-MISC/angle_quartic.cpp index 7c991e0857..33d356ffb7 100644 --- a/src/USER-MISC/angle_quartic.cpp +++ b/src/USER-MISC/angle_quartic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/bond_gaussian.cpp b/src/USER-MISC/bond_gaussian.cpp index 98c5086c2d..59d8177479 100644 --- a/src/USER-MISC/bond_gaussian.cpp +++ b/src/USER-MISC/bond_gaussian.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/bond_harmonic_shift.cpp b/src/USER-MISC/bond_harmonic_shift.cpp index a4c7d08329..8059f44743 100644 --- a/src/USER-MISC/bond_harmonic_shift.cpp +++ b/src/USER-MISC/bond_harmonic_shift.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/bond_harmonic_shift_cut.cpp b/src/USER-MISC/bond_harmonic_shift_cut.cpp index ec7955bb3b..889733b1de 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.cpp +++ b/src/USER-MISC/bond_harmonic_shift_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/bond_special.cpp b/src/USER-MISC/bond_special.cpp index d8c79f0bdf..a57f1384ff 100644 --- a/src/USER-MISC/bond_special.cpp +++ b/src/USER-MISC/bond_special.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_ackland_atom.cpp b/src/USER-MISC/compute_ackland_atom.cpp index d4c5317c5c..0e28390f7e 100644 --- a/src/USER-MISC/compute_ackland_atom.cpp +++ b/src/USER-MISC/compute_ackland_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_basal_atom.cpp b/src/USER-MISC/compute_basal_atom.cpp index a73f401120..9fb8b50785 100644 --- a/src/USER-MISC/compute_basal_atom.cpp +++ b/src/USER-MISC/compute_basal_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp index 337bf271c4..5c08ae7305 100644 --- a/src/USER-MISC/compute_cnp_atom.cpp +++ b/src/USER-MISC/compute_cnp_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp index 2fea708a71..a087ade7e3 100644 --- a/src/USER-MISC/compute_entropy_atom.cpp +++ b/src/USER-MISC/compute_entropy_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp index 12ccd84533..aa8c038867 100644 --- a/src/USER-MISC/compute_gyration_shape.cpp +++ b/src/USER-MISC/compute_gyration_shape.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_gyration_shape_chunk.cpp b/src/USER-MISC/compute_gyration_shape_chunk.cpp index 2adfa4d2c9..0147ab6590 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.cpp +++ b/src/USER-MISC/compute_gyration_shape_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp index fbe8c67d39..b2849385ef 100644 --- a/src/USER-MISC/compute_hma.cpp +++ b/src/USER-MISC/compute_hma.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_momentum.cpp b/src/USER-MISC/compute_momentum.cpp index c85457ad63..28240ea7c5 100644 --- a/src/USER-MISC/compute_momentum.cpp +++ b/src/USER-MISC/compute_momentum.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_pressure_cylinder.cpp b/src/USER-MISC/compute_pressure_cylinder.cpp index 0552b100f8..7aa617e616 100644 --- a/src/USER-MISC/compute_pressure_cylinder.cpp +++ b/src/USER-MISC/compute_pressure_cylinder.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_pressure_grem.cpp b/src/USER-MISC/compute_pressure_grem.cpp index c3144c084c..0ab34194a3 100644 --- a/src/USER-MISC/compute_pressure_grem.cpp +++ b/src/USER-MISC/compute_pressure_grem.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_stress_mop.cpp b/src/USER-MISC/compute_stress_mop.cpp index 87de00cedd..f464eb69c7 100644 --- a/src/USER-MISC/compute_stress_mop.cpp +++ b/src/USER-MISC/compute_stress_mop.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_stress_mop_profile.cpp b/src/USER-MISC/compute_stress_mop_profile.cpp index 4861e49e7e..1e9111ca50 100644 --- a/src/USER-MISC/compute_stress_mop_profile.cpp +++ b/src/USER-MISC/compute_stress_mop_profile.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp index 99cda02b74..8f5e3ebd7c 100644 --- a/src/USER-MISC/compute_temp_rotate.cpp +++ b/src/USER-MISC/compute_temp_rotate.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/compute_viscosity_cos.cpp b/src/USER-MISC/compute_viscosity_cos.cpp index bbe7e9220b..be5a93d436 100644 --- a/src/USER-MISC/compute_viscosity_cos.cpp +++ b/src/USER-MISC/compute_viscosity_cos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.cpp b/src/USER-MISC/dihedral_cosine_shift_exp.cpp index fe7fe05683..18c2c62011 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.cpp +++ b/src/USER-MISC/dihedral_cosine_shift_exp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/dihedral_fourier.cpp b/src/USER-MISC/dihedral_fourier.cpp index bdc95e07aa..6e9d641d62 100644 --- a/src/USER-MISC/dihedral_fourier.cpp +++ b/src/USER-MISC/dihedral_fourier.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp index e847766bc5..8b8deb96bb 100644 --- a/src/USER-MISC/dihedral_nharmonic.cpp +++ b/src/USER-MISC/dihedral_nharmonic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/dihedral_quadratic.cpp b/src/USER-MISC/dihedral_quadratic.cpp index ef5711215c..75c4213377 100644 --- a/src/USER-MISC/dihedral_quadratic.cpp +++ b/src/USER-MISC/dihedral_quadratic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/dihedral_spherical.cpp b/src/USER-MISC/dihedral_spherical.cpp index 4d753423f5..609ba455cb 100644 --- a/src/USER-MISC/dihedral_spherical.cpp +++ b/src/USER-MISC/dihedral_spherical.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp index 8ea5c7e21e..47506f3810 100644 --- a/src/USER-MISC/dihedral_table.cpp +++ b/src/USER-MISC/dihedral_table.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp index 46adef5923..cb8814b307 100644 --- a/src/USER-MISC/dihedral_table_cut.cpp +++ b/src/USER-MISC/dihedral_table_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_accelerate_cos.cpp b/src/USER-MISC/fix_accelerate_cos.cpp index 01dac054b4..2f059a777c 100644 --- a/src/USER-MISC/fix_accelerate_cos.cpp +++ b/src/USER-MISC/fix_accelerate_cos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_addtorque.cpp b/src/USER-MISC/fix_addtorque.cpp index 4bcc15933f..c7f515fdd7 100644 --- a/src/USER-MISC/fix_addtorque.cpp +++ b/src/USER-MISC/fix_addtorque.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_ave_correlate_long.cpp b/src/USER-MISC/fix_ave_correlate_long.cpp index deeec0f1c7..f3148d04f2 100644 --- a/src/USER-MISC/fix_ave_correlate_long.cpp +++ b/src/USER-MISC/fix_ave_correlate_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_electron_stopping.cpp b/src/USER-MISC/fix_electron_stopping.cpp index 5453d5c302..8a2106c8ee 100644 --- a/src/USER-MISC/fix_electron_stopping.cpp +++ b/src/USER-MISC/fix_electron_stopping.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp index b3dbfb3337..80cdb6ac1a 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.cpp +++ b/src/USER-MISC/fix_electron_stopping_fit.cpp @@ -1,3 +1,4 @@ +// clang-format off /* --------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_ffl.cpp b/src/USER-MISC/fix_ffl.cpp index 6dfa9eb2ca..08ae59a532 100644 --- a/src/USER-MISC/fix_ffl.cpp +++ b/src/USER-MISC/fix_ffl.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_filter_corotate.cpp b/src/USER-MISC/fix_filter_corotate.cpp index 6e6dce84a7..557ade3443 100644 --- a/src/USER-MISC/fix_filter_corotate.cpp +++ b/src/USER-MISC/fix_filter_corotate.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_flow_gauss.cpp b/src/USER-MISC/fix_flow_gauss.cpp index 9e6a2c0174..405081f61a 100644 --- a/src/USER-MISC/fix_flow_gauss.cpp +++ b/src/USER-MISC/fix_flow_gauss.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp index 8a7459b79d..0049f4f2b3 100644 --- a/src/USER-MISC/fix_gle.cpp +++ b/src/USER-MISC/fix_gle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_grem.cpp b/src/USER-MISC/fix_grem.cpp index e036eff205..6f3c3b8300 100644 --- a/src/USER-MISC/fix_grem.cpp +++ b/src/USER-MISC/fix_grem.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_imd.cpp b/src/USER-MISC/fix_imd.cpp index f9591db4d3..2151024fea 100644 --- a/src/USER-MISC/fix_imd.cpp +++ b/src/USER-MISC/fix_imd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_ipi.cpp b/src/USER-MISC/fix_ipi.cpp index 1f1b527816..e10967af4d 100644 --- a/src/USER-MISC/fix_ipi.cpp +++ b/src/USER-MISC/fix_ipi.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_momentum_chunk.cpp b/src/USER-MISC/fix_momentum_chunk.cpp index d8a3b8ee4d..439f24910e 100644 --- a/src/USER-MISC/fix_momentum_chunk.cpp +++ b/src/USER-MISC/fix_momentum_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_npt_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp index 802cabea67..f2f68b0978 100644 --- a/src/USER-MISC/fix_npt_cauchy.cpp +++ b/src/USER-MISC/fix_npt_cauchy.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_nvk.cpp b/src/USER-MISC/fix_nvk.cpp index 6426eee5cc..510cfe2bf8 100644 --- a/src/USER-MISC/fix_nvk.cpp +++ b/src/USER-MISC/fix_nvk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_orient_eco.cpp b/src/USER-MISC/fix_orient_eco.cpp index 5618b36a32..d54f35f082 100644 --- a/src/USER-MISC/fix_orient_eco.cpp +++ b/src/USER-MISC/fix_orient_eco.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratdir_veces diff --git a/src/USER-MISC/fix_pafi.cpp b/src/USER-MISC/fix_pafi.cpp index 472bb8498f..ba19d0c1ee 100644 --- a/src/USER-MISC/fix_pafi.cpp +++ b/src/USER-MISC/fix_pafi.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_pimd.cpp b/src/USER-MISC/fix_pimd.cpp index 1a48738cbe..a73470bea9 100644 --- a/src/USER-MISC/fix_pimd.cpp +++ b/src/USER-MISC/fix_pimd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_propel_self.cpp b/src/USER-MISC/fix_propel_self.cpp index 0affa24ffe..16074aabea 100644 --- a/src/USER-MISC/fix_propel_self.cpp +++ b/src/USER-MISC/fix_propel_self.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp index 54c6a0a9aa..e6f97cb75a 100644 --- a/src/USER-MISC/fix_rhok.cpp +++ b/src/USER-MISC/fix_rhok.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_smd.cpp b/src/USER-MISC/fix_smd.cpp index bc8ede4a17..30a9c23fbf 100644 --- a/src/USER-MISC/fix_smd.cpp +++ b/src/USER-MISC/fix_smd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp index 51047dfaa6..05d49508da 100644 --- a/src/USER-MISC/fix_srp.cpp +++ b/src/USER-MISC/fix_srp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_ti_spring.cpp b/src/USER-MISC/fix_ti_spring.cpp index 1d6079d4d6..c789ec3cf0 100644 --- a/src/USER-MISC/fix_ti_spring.cpp +++ b/src/USER-MISC/fix_ti_spring.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp index 20f6853bf6..9712816b20 100644 --- a/src/USER-MISC/fix_ttm_mod.cpp +++ b/src/USER-MISC/fix_ttm_mod.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_wall_ees.cpp b/src/USER-MISC/fix_wall_ees.cpp index 8adac48263..f7e949aff5 100644 --- a/src/USER-MISC/fix_wall_ees.cpp +++ b/src/USER-MISC/fix_wall_ees.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_wall_reflect_stochastic.cpp b/src/USER-MISC/fix_wall_reflect_stochastic.cpp index 00676279ed..12cc9718f0 100644 --- a/src/USER-MISC/fix_wall_reflect_stochastic.cpp +++ b/src/USER-MISC/fix_wall_reflect_stochastic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/fix_wall_region_ees.cpp b/src/USER-MISC/fix_wall_region_ees.cpp index 84514526b1..b56833e2a8 100644 --- a/src/USER-MISC/fix_wall_region_ees.cpp +++ b/src/USER-MISC/fix_wall_region_ees.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/improper_cossq.cpp b/src/USER-MISC/improper_cossq.cpp index 70877ac95d..cfc2a25506 100644 --- a/src/USER-MISC/improper_cossq.cpp +++ b/src/USER-MISC/improper_cossq.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/improper_distance.cpp b/src/USER-MISC/improper_distance.cpp index ba65810daf..06d8138f82 100644 --- a/src/USER-MISC/improper_distance.cpp +++ b/src/USER-MISC/improper_distance.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp index 7f9c7b8d77..4358cca716 100644 --- a/src/USER-MISC/improper_fourier.cpp +++ b/src/USER-MISC/improper_fourier.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/improper_ring.cpp b/src/USER-MISC/improper_ring.cpp index 9a31d0e112..f29cafbb29 100644 --- a/src/USER-MISC/improper_ring.cpp +++ b/src/USER-MISC/improper_ring.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index 7acaf90e4f..91d2e7e387 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_buck_mdf.cpp b/src/USER-MISC/pair_buck_mdf.cpp index 9e9900cf1b..3693cf47b4 100644 --- a/src/USER-MISC/pair_buck_mdf.cpp +++ b/src/USER-MISC/pair_buck_mdf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 684d405f2b..bcf88d81f7 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_coul_diel.cpp b/src/USER-MISC/pair_coul_diel.cpp index 96db441e27..77f2539101 100644 --- a/src/USER-MISC/pair_coul_diel.cpp +++ b/src/USER-MISC/pair_coul_diel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_coul_shield.cpp b/src/USER-MISC/pair_coul_shield.cpp index 63c4b30be2..0acfa39b7a 100644 --- a/src/USER-MISC/pair_coul_shield.cpp +++ b/src/USER-MISC/pair_coul_shield.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_coul_slater_cut.cpp b/src/USER-MISC/pair_coul_slater_cut.cpp index bb32cf1c18..6c6d27300a 100644 --- a/src/USER-MISC/pair_coul_slater_cut.cpp +++ b/src/USER-MISC/pair_coul_slater_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_coul_slater_long.cpp b/src/USER-MISC/pair_coul_slater_long.cpp index 9c2e9780df..bddc247afe 100644 --- a/src/USER-MISC/pair_coul_slater_long.cpp +++ b/src/USER-MISC/pair_coul_slater_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_dpd_ext.cpp b/src/USER-MISC/pair_dpd_ext.cpp index ee03a6d1b9..a3ad857e3d 100644 --- a/src/USER-MISC/pair_dpd_ext.cpp +++ b/src/USER-MISC/pair_dpd_ext.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories diff --git a/src/USER-MISC/pair_dpd_ext_tstat.cpp b/src/USER-MISC/pair_dpd_ext_tstat.cpp index a9f66fb38c..748ae2893d 100644 --- a/src/USER-MISC/pair_dpd_ext_tstat.cpp +++ b/src/USER-MISC/pair_dpd_ext_tstat.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 0f571dd41e..c3911a893f 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp index 419cd29a2b..5f85291995 100644 --- a/src/USER-MISC/pair_e3b.cpp +++ b/src/USER-MISC/pair_e3b.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index 88b8728c38..e8c4cd2628 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp index 4db52da11a..fa6007cde4 100644 --- a/src/USER-MISC/pair_edip_multi.cpp +++ b/src/USER-MISC/pair_edip_multi.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp index c64c7474cd..95c826351b 100644 --- a/src/USER-MISC/pair_extep.cpp +++ b/src/USER-MISC/pair_extep.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_gauss_cut.cpp b/src/USER-MISC/pair_gauss_cut.cpp index 85f4446358..2929e96778 100644 --- a/src/USER-MISC/pair_gauss_cut.cpp +++ b/src/USER-MISC/pair_gauss_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index 2870d175c4..eb003cdbe1 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index 45ad36dd7c..4fa8d89cf8 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp index 4b5de2314e..06f2ea593d 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp index afd7209c6b..c9a25b9e01 100644 --- a/src/USER-MISC/pair_lebedeva_z.cpp +++ b/src/USER-MISC/pair_lebedeva_z.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp index 75913b0a0c..e721a4952a 100644 --- a/src/USER-MISC/pair_lennard_mdf.cpp +++ b/src/USER-MISC/pair_lennard_mdf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp index a3a3caa81d..9c26a206b7 100644 --- a/src/USER-MISC/pair_list.cpp +++ b/src/USER-MISC/pair_list.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_lj_expand_coul_long.cpp b/src/USER-MISC/pair_lj_expand_coul_long.cpp index 84eb86aaa8..9290bd4838 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.cpp +++ b/src/USER-MISC/pair_lj_expand_coul_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_lj_mdf.cpp b/src/USER-MISC/pair_lj_mdf.cpp index ed028c20ec..b0edd2521c 100644 --- a/src/USER-MISC/pair_lj_mdf.cpp +++ b/src/USER-MISC/pair_lj_mdf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp index b193885eff..2814aef7d0 100644 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp index 3e5af5f7c3..c03987daf0 100644 --- a/src/USER-MISC/pair_local_density.cpp +++ b/src/USER-MISC/pair_local_density.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp index e956d96cf2..a4b24e4155 100644 --- a/src/USER-MISC/pair_meam_spline.cpp +++ b/src/USER-MISC/pair_meam_spline.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp index ff7b89fbe7..f6d778464f 100644 --- a/src/USER-MISC/pair_meam_sw_spline.cpp +++ b/src/USER-MISC/pair_meam_sw_spline.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_momb.cpp b/src/USER-MISC/pair_momb.cpp index 12671b7237..ecf6faff3c 100644 --- a/src/USER-MISC/pair_momb.cpp +++ b/src/USER-MISC/pair_momb.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_morse_smooth_linear.cpp b/src/USER-MISC/pair_morse_smooth_linear.cpp index 861959822d..86dc205f40 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.cpp +++ b/src/USER-MISC/pair_morse_smooth_linear.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp index d32d56f5b7..548748b233 100644 --- a/src/USER-MISC/pair_srp.cpp +++ b/src/USER-MISC/pair_srp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index ed05961fa7..1471135d7a 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/pair_wf_cut.cpp b/src/USER-MISC/pair_wf_cut.cpp index 451b3f1e49..b939ddc7da 100644 --- a/src/USER-MISC/pair_wf_cut.cpp +++ b/src/USER-MISC/pair_wf_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp index ee60ab375d..14d7d4eee2 100644 --- a/src/USER-MISC/temper_grem.cpp +++ b/src/USER-MISC/temper_grem.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index 1ed55a9cf3..676bdad7fb 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MOFFF/angle_class2_p6.cpp b/src/USER-MOFFF/angle_class2_p6.cpp index c6cc477ec1..94864eca7b 100644 --- a/src/USER-MOFFF/angle_class2_p6.cpp +++ b/src/USER-MOFFF/angle_class2_p6.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp index 277ee8830b..37ee87f190 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.cpp +++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MOFFF/improper_inversion_harmonic.cpp b/src/USER-MOFFF/improper_inversion_harmonic.cpp index c678f3cd9f..e9ead454e0 100644 --- a/src/USER-MOFFF/improper_inversion_harmonic.cpp +++ b/src/USER-MOFFF/improper_inversion_harmonic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp index 714fbe1774..c9f3d014fa 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp index d2f52f83dc..bf0356d419 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MOLFILE/dump_molfile.cpp b/src/USER-MOLFILE/dump_molfile.cpp index 20790d4b32..9abfb38992 100644 --- a/src/USER-MOLFILE/dump_molfile.cpp +++ b/src/USER-MOLFILE/dump_molfile.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MOLFILE/molfile_interface.cpp b/src/USER-MOLFILE/molfile_interface.cpp index dc40859127..8f4b4dffbb 100644 --- a/src/USER-MOLFILE/molfile_interface.cpp +++ b/src/USER-MOLFILE/molfile_interface.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MOLFILE/reader_molfile.cpp b/src/USER-MOLFILE/reader_molfile.cpp index 4820d9a861..02d6e5440e 100644 --- a/src/USER-MOLFILE/reader_molfile.cpp +++ b/src/USER-MOLFILE/reader_molfile.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp index bdd79d0d05..263aa39753 100644 --- a/src/USER-NETCDF/dump_netcdf.cpp +++ b/src/USER-NETCDF/dump_netcdf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.cpp b/src/USER-NETCDF/dump_netcdf_mpiio.cpp index cd83d1cbff..08cbed3b6c 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.cpp +++ b/src/USER-NETCDF/dump_netcdf_mpiio.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_charmm_omp.cpp b/src/USER-OMP/angle_charmm_omp.cpp index 9daa6ef29b..2d4493c6b0 100644 --- a/src/USER-OMP/angle_charmm_omp.cpp +++ b/src/USER-OMP/angle_charmm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_class2_omp.cpp b/src/USER-OMP/angle_class2_omp.cpp index 4622115e45..bc006b3541 100644 --- a/src/USER-OMP/angle_class2_omp.cpp +++ b/src/USER-OMP/angle_class2_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_cosine_delta_omp.cpp b/src/USER-OMP/angle_cosine_delta_omp.cpp index c43e93b366..a28165d706 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.cpp +++ b/src/USER-OMP/angle_cosine_delta_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_cosine_omp.cpp b/src/USER-OMP/angle_cosine_omp.cpp index 38a573c056..93af190273 100644 --- a/src/USER-OMP/angle_cosine_omp.cpp +++ b/src/USER-OMP/angle_cosine_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_cosine_periodic_omp.cpp b/src/USER-OMP/angle_cosine_periodic_omp.cpp index 55af772a40..6b6a220a26 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.cpp +++ b/src/USER-OMP/angle_cosine_periodic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp index 28d757d770..5111c82f3d 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_cosine_shift_omp.cpp b/src/USER-OMP/angle_cosine_shift_omp.cpp index 34dde8e677..222f6152af 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_cosine_squared_omp.cpp b/src/USER-OMP/angle_cosine_squared_omp.cpp index 00b34c8ac1..ba58e0b6d0 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.cpp +++ b/src/USER-OMP/angle_cosine_squared_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_dipole_omp.cpp b/src/USER-OMP/angle_dipole_omp.cpp index ddf31752cb..3d23285697 100644 --- a/src/USER-OMP/angle_dipole_omp.cpp +++ b/src/USER-OMP/angle_dipole_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_fourier_omp.cpp b/src/USER-OMP/angle_fourier_omp.cpp index 63110ba23e..cb83a39c56 100644 --- a/src/USER-OMP/angle_fourier_omp.cpp +++ b/src/USER-OMP/angle_fourier_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_fourier_simple_omp.cpp b/src/USER-OMP/angle_fourier_simple_omp.cpp index 0be602f3b0..42201c7603 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.cpp +++ b/src/USER-OMP/angle_fourier_simple_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_harmonic_omp.cpp b/src/USER-OMP/angle_harmonic_omp.cpp index fffbfdc6f0..f4529f96e9 100644 --- a/src/USER-OMP/angle_harmonic_omp.cpp +++ b/src/USER-OMP/angle_harmonic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_quartic_omp.cpp b/src/USER-OMP/angle_quartic_omp.cpp index 84284a00ee..0949323ac6 100644 --- a/src/USER-OMP/angle_quartic_omp.cpp +++ b/src/USER-OMP/angle_quartic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_sdk_omp.cpp b/src/USER-OMP/angle_sdk_omp.cpp index 69d3349707..cb4b4ad532 100644 --- a/src/USER-OMP/angle_sdk_omp.cpp +++ b/src/USER-OMP/angle_sdk_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/angle_table_omp.cpp b/src/USER-OMP/angle_table_omp.cpp index 4bda92c307..8148d8ef8f 100644 --- a/src/USER-OMP/angle_table_omp.cpp +++ b/src/USER-OMP/angle_table_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_class2_omp.cpp b/src/USER-OMP/bond_class2_omp.cpp index d5f4da728f..18528306ed 100644 --- a/src/USER-OMP/bond_class2_omp.cpp +++ b/src/USER-OMP/bond_class2_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_fene_expand_omp.cpp b/src/USER-OMP/bond_fene_expand_omp.cpp index a48033865e..831a35dd9a 100644 --- a/src/USER-OMP/bond_fene_expand_omp.cpp +++ b/src/USER-OMP/bond_fene_expand_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_fene_omp.cpp b/src/USER-OMP/bond_fene_omp.cpp index b343ef32d8..6dad0e8bd0 100644 --- a/src/USER-OMP/bond_fene_omp.cpp +++ b/src/USER-OMP/bond_fene_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index 21fff2e379..7946d2c5cb 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_harmonic_omp.cpp b/src/USER-OMP/bond_harmonic_omp.cpp index fedd83eb1e..217ee20e15 100644 --- a/src/USER-OMP/bond_harmonic_omp.cpp +++ b/src/USER-OMP/bond_harmonic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp index 2ceaefd100..b06e8d2201 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_harmonic_shift_omp.cpp b/src/USER-OMP/bond_harmonic_shift_omp.cpp index ce06752ba2..176d33cf4b 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_morse_omp.cpp b/src/USER-OMP/bond_morse_omp.cpp index c37bee3fbd..96d4dd6643 100644 --- a/src/USER-OMP/bond_morse_omp.cpp +++ b/src/USER-OMP/bond_morse_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_nonlinear_omp.cpp b/src/USER-OMP/bond_nonlinear_omp.cpp index 8accb9cacb..12499588c8 100644 --- a/src/USER-OMP/bond_nonlinear_omp.cpp +++ b/src/USER-OMP/bond_nonlinear_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp index 1f39a7cee1..e520456de3 100644 --- a/src/USER-OMP/bond_quartic_omp.cpp +++ b/src/USER-OMP/bond_quartic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/bond_table_omp.cpp b/src/USER-OMP/bond_table_omp.cpp index dff7bc6fcb..71106c6a0d 100644 --- a/src/USER-OMP/bond_table_omp.cpp +++ b/src/USER-OMP/bond_table_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/USER-OMP/dihedral_charmm_omp.cpp index c75378a8be..9031f1687c 100644 --- a/src/USER-OMP/dihedral_charmm_omp.cpp +++ b/src/USER-OMP/dihedral_charmm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp index aba62fb201..d71ea4f3e3 100644 --- a/src/USER-OMP/dihedral_class2_omp.cpp +++ b/src/USER-OMP/dihedral_class2_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp index ac04f3a36f..ab427a92c2 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_fourier_omp.cpp b/src/USER-OMP/dihedral_fourier_omp.cpp index 07c4c5468c..d01c49f8b7 100644 --- a/src/USER-OMP/dihedral_fourier_omp.cpp +++ b/src/USER-OMP/dihedral_fourier_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_harmonic_omp.cpp b/src/USER-OMP/dihedral_harmonic_omp.cpp index 5c2d304cac..8e59e62cf0 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.cpp +++ b/src/USER-OMP/dihedral_harmonic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/USER-OMP/dihedral_helix_omp.cpp index 5b4aa1bf0c..33a80fafdd 100644 --- a/src/USER-OMP/dihedral_helix_omp.cpp +++ b/src/USER-OMP/dihedral_helix_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp index d1687c83a6..b1c6b0e71d 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp +++ b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/USER-OMP/dihedral_nharmonic_omp.cpp index 35899072a9..00dc27ef9f 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.cpp +++ b/src/USER-OMP/dihedral_nharmonic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_opls_omp.cpp b/src/USER-OMP/dihedral_opls_omp.cpp index 69aae3faf4..3062f7ebe6 100644 --- a/src/USER-OMP/dihedral_opls_omp.cpp +++ b/src/USER-OMP/dihedral_opls_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_quadratic_omp.cpp b/src/USER-OMP/dihedral_quadratic_omp.cpp index d183500182..e9de057186 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.cpp +++ b/src/USER-OMP/dihedral_quadratic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/dihedral_table_omp.cpp b/src/USER-OMP/dihedral_table_omp.cpp index 6d6acc27e6..e5170813a1 100644 --- a/src/USER-OMP/dihedral_table_omp.cpp +++ b/src/USER-OMP/dihedral_table_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/domain_omp.cpp b/src/USER-OMP/domain_omp.cpp index 758a69a325..354795b9db 100644 --- a/src/USER-OMP/domain_omp.cpp +++ b/src/USER-OMP/domain_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp index 9d2cd244c2..a3c86253bb 100644 --- a/src/USER-OMP/ewald_omp.cpp +++ b/src/USER-OMP/ewald_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/USER-OMP/fix_gravity_omp.cpp index 9ee6e832a3..46eacc2e40 100644 --- a/src/USER-OMP/fix_gravity_omp.cpp +++ b/src/USER-OMP/fix_gravity_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp index dbb11867b0..a3c8dd36fe 100644 --- a/src/USER-OMP/fix_neigh_history_omp.cpp +++ b/src/USER-OMP/fix_neigh_history_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nh_asphere_omp.cpp b/src/USER-OMP/fix_nh_asphere_omp.cpp index 815f029c24..ae60473f2f 100644 --- a/src/USER-OMP/fix_nh_asphere_omp.cpp +++ b/src/USER-OMP/fix_nh_asphere_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nh_omp.cpp b/src/USER-OMP/fix_nh_omp.cpp index 2354729ba9..d54fb35105 100644 --- a/src/USER-OMP/fix_nh_omp.cpp +++ b/src/USER-OMP/fix_nh_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nh_sphere_omp.cpp b/src/USER-OMP/fix_nh_sphere_omp.cpp index e79280e5ce..a3dc88df37 100644 --- a/src/USER-OMP/fix_nh_sphere_omp.cpp +++ b/src/USER-OMP/fix_nh_sphere_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nph_asphere_omp.cpp b/src/USER-OMP/fix_nph_asphere_omp.cpp index eeeb4ef2ea..7c346efa1e 100644 --- a/src/USER-OMP/fix_nph_asphere_omp.cpp +++ b/src/USER-OMP/fix_nph_asphere_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nph_omp.cpp b/src/USER-OMP/fix_nph_omp.cpp index 733600b4bf..e559a83dfa 100644 --- a/src/USER-OMP/fix_nph_omp.cpp +++ b/src/USER-OMP/fix_nph_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nph_sphere_omp.cpp b/src/USER-OMP/fix_nph_sphere_omp.cpp index 35387b51f2..b99ceea61b 100644 --- a/src/USER-OMP/fix_nph_sphere_omp.cpp +++ b/src/USER-OMP/fix_nph_sphere_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_npt_asphere_omp.cpp b/src/USER-OMP/fix_npt_asphere_omp.cpp index e896db8712..bc6d4e4a57 100644 --- a/src/USER-OMP/fix_npt_asphere_omp.cpp +++ b/src/USER-OMP/fix_npt_asphere_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_npt_omp.cpp b/src/USER-OMP/fix_npt_omp.cpp index 386be81acc..c0f508daf4 100644 --- a/src/USER-OMP/fix_npt_omp.cpp +++ b/src/USER-OMP/fix_npt_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_npt_sphere_omp.cpp b/src/USER-OMP/fix_npt_sphere_omp.cpp index 4e40fb63d5..590405e924 100644 --- a/src/USER-OMP/fix_npt_sphere_omp.cpp +++ b/src/USER-OMP/fix_npt_sphere_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nve_omp.cpp b/src/USER-OMP/fix_nve_omp.cpp index 85cf4888f5..9190282623 100644 --- a/src/USER-OMP/fix_nve_omp.cpp +++ b/src/USER-OMP/fix_nve_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nve_sphere_omp.cpp b/src/USER-OMP/fix_nve_sphere_omp.cpp index fce4355e7b..11a0b00ec2 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.cpp +++ b/src/USER-OMP/fix_nve_sphere_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nvt_asphere_omp.cpp b/src/USER-OMP/fix_nvt_asphere_omp.cpp index 2ed5632fad..088f217c0a 100644 --- a/src/USER-OMP/fix_nvt_asphere_omp.cpp +++ b/src/USER-OMP/fix_nvt_asphere_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nvt_omp.cpp b/src/USER-OMP/fix_nvt_omp.cpp index 6dc59b2db6..e5903591e6 100644 --- a/src/USER-OMP/fix_nvt_omp.cpp +++ b/src/USER-OMP/fix_nvt_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp index 3193d58386..8c007a68b2 100644 --- a/src/USER-OMP/fix_nvt_sllod_omp.cpp +++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/ diff --git a/src/USER-OMP/fix_nvt_sphere_omp.cpp b/src/USER-OMP/fix_nvt_sphere_omp.cpp index d53d9ec32d..f17b1ff98a 100644 --- a/src/USER-OMP/fix_nvt_sphere_omp.cpp +++ b/src/USER-OMP/fix_nvt_sphere_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp index ccc86325db..7142063c94 100644 --- a/src/USER-OMP/fix_omp.cpp +++ b/src/USER-OMP/fix_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_peri_neigh_omp.cpp b/src/USER-OMP/fix_peri_neigh_omp.cpp index ccfda9419b..a5c0f1f115 100644 --- a/src/USER-OMP/fix_peri_neigh_omp.cpp +++ b/src/USER-OMP/fix_peri_neigh_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp index 17b932baf0..189ef9a92c 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.cpp +++ b/src/USER-OMP/fix_qeq_comb_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp index 7ddbe77f87..0326da8a37 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.cpp +++ b/src/USER-OMP/fix_qeq_reax_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp index ae6cb92cee..f43903af11 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.cpp +++ b/src/USER-OMP/fix_rigid_nh_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_rigid_nph_omp.cpp b/src/USER-OMP/fix_rigid_nph_omp.cpp index 80bfbe8141..2c724025f9 100644 --- a/src/USER-OMP/fix_rigid_nph_omp.cpp +++ b/src/USER-OMP/fix_rigid_nph_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_rigid_npt_omp.cpp b/src/USER-OMP/fix_rigid_npt_omp.cpp index f832dda618..cc821a137c 100644 --- a/src/USER-OMP/fix_rigid_npt_omp.cpp +++ b/src/USER-OMP/fix_rigid_npt_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_rigid_nve_omp.cpp b/src/USER-OMP/fix_rigid_nve_omp.cpp index 8e07962293..9bc136f5de 100644 --- a/src/USER-OMP/fix_rigid_nve_omp.cpp +++ b/src/USER-OMP/fix_rigid_nve_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_rigid_nvt_omp.cpp b/src/USER-OMP/fix_rigid_nvt_omp.cpp index 8b24a50224..8c8d0a762a 100644 --- a/src/USER-OMP/fix_rigid_nvt_omp.cpp +++ b/src/USER-OMP/fix_rigid_nvt_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp index 99e967f472..b8d6e0a210 100644 --- a/src/USER-OMP/fix_rigid_omp.cpp +++ b/src/USER-OMP/fix_rigid_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp index 9da8958305..12117c8de8 100644 --- a/src/USER-OMP/fix_rigid_small_omp.cpp +++ b/src/USER-OMP/fix_rigid_small_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/improper_class2_omp.cpp b/src/USER-OMP/improper_class2_omp.cpp index b5d3d85434..c25f227c08 100644 --- a/src/USER-OMP/improper_class2_omp.cpp +++ b/src/USER-OMP/improper_class2_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/USER-OMP/improper_cossq_omp.cpp index 525cb48652..e606231d2c 100644 --- a/src/USER-OMP/improper_cossq_omp.cpp +++ b/src/USER-OMP/improper_cossq_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/improper_cvff_omp.cpp b/src/USER-OMP/improper_cvff_omp.cpp index 39ecfb110b..7bee641c8e 100644 --- a/src/USER-OMP/improper_cvff_omp.cpp +++ b/src/USER-OMP/improper_cvff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/USER-OMP/improper_fourier_omp.cpp index b38b642dbc..7cbdc9fd97 100644 --- a/src/USER-OMP/improper_fourier_omp.cpp +++ b/src/USER-OMP/improper_fourier_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/improper_harmonic_omp.cpp b/src/USER-OMP/improper_harmonic_omp.cpp index 998fa60a41..ed9f18b016 100644 --- a/src/USER-OMP/improper_harmonic_omp.cpp +++ b/src/USER-OMP/improper_harmonic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/improper_ring_omp.cpp b/src/USER-OMP/improper_ring_omp.cpp index 29d06b1295..7fc212e42b 100644 --- a/src/USER-OMP/improper_ring_omp.cpp +++ b/src/USER-OMP/improper_ring_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp index bcf0d3b304..b1d8687ec0 100644 --- a/src/USER-OMP/improper_umbrella_omp.cpp +++ b/src/USER-OMP/improper_umbrella_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp index b3f173d550..c87514123e 100644 --- a/src/USER-OMP/msm_cg_omp.cpp +++ b/src/USER-OMP/msm_cg_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/msm_omp.cpp b/src/USER-OMP/msm_omp.cpp index 75e6260169..840c924258 100644 --- a/src/USER-OMP/msm_omp.cpp +++ b/src/USER-OMP/msm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp index 1637805081..1cc90f3724 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp +++ b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.cpp b/src/USER-OMP/npair_full_bin_ghost_omp.cpp index 6bd081a7a9..4ab8959e00 100644 --- a/src/USER-OMP/npair_full_bin_ghost_omp.cpp +++ b/src/USER-OMP/npair_full_bin_ghost_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_full_bin_omp.cpp b/src/USER-OMP/npair_full_bin_omp.cpp index c52253b2b9..97b95299a3 100644 --- a/src/USER-OMP/npair_full_bin_omp.cpp +++ b/src/USER-OMP/npair_full_bin_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_full_multi_omp.cpp b/src/USER-OMP/npair_full_multi_omp.cpp index ce17b4a5a9..8d52c4f68e 100644 --- a/src/USER-OMP/npair_full_multi_omp.cpp +++ b/src/USER-OMP/npair_full_multi_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp index ecc2d6d372..ef13e3edba 100644 --- a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp +++ b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_full_nsq_omp.cpp b/src/USER-OMP/npair_full_nsq_omp.cpp index 2a20f0d98f..81cdcb1c07 100644 --- a/src/USER-OMP/npair_full_nsq_omp.cpp +++ b/src/USER-OMP/npair_full_nsq_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp index 2e4ab6509a..0504a7a075 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp +++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp index d270b21542..ccddcba03d 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp index 86aca5a97c..b6ff6018ca 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_bin_newton_omp.cpp b/src/USER-OMP/npair_half_bin_newton_omp.cpp index bc0e4f5ce9..bba0bb8916 100644 --- a/src/USER-OMP/npair_half_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp index c97e03ed5e..431e87118b 100644 --- a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp index 2bc90838d6..c684393464 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_multi_newton_omp.cpp b/src/USER-OMP/npair_half_multi_newton_omp.cpp index dbaad2adec..e714a5c468 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp index dd219a616e..efa99b68b6 100644 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp index 13f253eae0..e15f1ba47b 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp index 7213aaaa2e..8cc14c9830 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_nsq_newton_omp.cpp index a54ed939eb..b7a2215c53 100644 --- a/src/USER-OMP/npair_half_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp index 88ead0b8e2..e81578c697 100644 --- a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp index 303b6861e7..8c427dce78 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp index 8c2fddbd55..53529ab26c 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp index 6f091b0115..f5cd5e0a27 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp index 680da1171f..ca4f75992c 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp index caea9e13d7..6f0ca0872e 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp index 188e936cc4..482ecdc0bc 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp index d0c6841c3e..d638bfee15 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp index a8d187d958..55030dc7e4 100644 --- a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp b/src/USER-OMP/npair_half_size_multi_newton_omp.cpp index 61031c553b..3cca7c790a 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp index 8acfc0e3bc..b4d5b974c3 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp index 452a17fafe..4ae1487880 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp index e63c564a0e..5d975cd3cf 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/USER-OMP/npair_halffull_newtoff_omp.cpp index 378859beff..e7f4cfa700 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.cpp +++ b/src/USER-OMP/npair_halffull_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/USER-OMP/npair_halffull_newton_omp.cpp index c9852b526f..3eea1449fc 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.cpp +++ b/src/USER-OMP/npair_halffull_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_adp_omp.cpp b/src/USER-OMP/pair_adp_omp.cpp index bd92936ecb..99997b4096 100644 --- a/src/USER-OMP/pair_adp_omp.cpp +++ b/src/USER-OMP/pair_adp_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_agni_omp.cpp b/src/USER-OMP/pair_agni_omp.cpp index 258c833cdf..e07f5c6a5a 100644 --- a/src/USER-OMP/pair_agni_omp.cpp +++ b/src/USER-OMP/pair_agni_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_airebo_morse_omp.cpp b/src/USER-OMP/pair_airebo_morse_omp.cpp index d11ced793d..e20b2c9691 100644 --- a/src/USER-OMP/pair_airebo_morse_omp.cpp +++ b/src/USER-OMP/pair_airebo_morse_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_airebo_omp.cpp b/src/USER-OMP/pair_airebo_omp.cpp index 39593c61de..2d0457492b 100644 --- a/src/USER-OMP/pair_airebo_omp.cpp +++ b/src/USER-OMP/pair_airebo_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_beck_omp.cpp b/src/USER-OMP/pair_beck_omp.cpp index 3b592f9f45..d4e07e937e 100644 --- a/src/USER-OMP/pair_beck_omp.cpp +++ b/src/USER-OMP/pair_beck_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_born_coul_long_omp.cpp b/src/USER-OMP/pair_born_coul_long_omp.cpp index 6eba50fdb5..0f1ff97414 100644 --- a/src/USER-OMP/pair_born_coul_long_omp.cpp +++ b/src/USER-OMP/pair_born_coul_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_born_coul_msm_omp.cpp b/src/USER-OMP/pair_born_coul_msm_omp.cpp index 8bc1f7a79e..78b3c86680 100644 --- a/src/USER-OMP/pair_born_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_born_coul_msm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.cpp b/src/USER-OMP/pair_born_coul_wolf_omp.cpp index 7556522dc4..a1ed2530db 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_born_coul_wolf_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_born_omp.cpp b/src/USER-OMP/pair_born_omp.cpp index 4be90aa86f..911163827a 100644 --- a/src/USER-OMP/pair_born_omp.cpp +++ b/src/USER-OMP/pair_born_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_brownian_omp.cpp b/src/USER-OMP/pair_brownian_omp.cpp index a82b8d575c..9b8bb45017 100644 --- a/src/USER-OMP/pair_brownian_omp.cpp +++ b/src/USER-OMP/pair_brownian_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_brownian_poly_omp.cpp b/src/USER-OMP/pair_brownian_poly_omp.cpp index 124617afab..e09963acc7 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.cpp +++ b/src/USER-OMP/pair_brownian_poly_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_buck_coul_cut_omp.cpp b/src/USER-OMP/pair_buck_coul_cut_omp.cpp index 763bf62cba..48cbfe40af 100644 --- a/src/USER-OMP/pair_buck_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_buck_coul_long_omp.cpp b/src/USER-OMP/pair_buck_coul_long_omp.cpp index 49d197961c..7206ed2315 100644 --- a/src/USER-OMP/pair_buck_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.cpp b/src/USER-OMP/pair_buck_coul_msm_omp.cpp index 284f95833e..f04e70defb 100644 --- a/src/USER-OMP/pair_buck_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_msm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp index 1da7c6db60..38279771b3 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_buck_omp.cpp b/src/USER-OMP/pair_buck_omp.cpp index 7bddf00048..c1d63f0b95 100644 --- a/src/USER-OMP/pair_buck_omp.cpp +++ b/src/USER-OMP/pair_buck_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_colloid_omp.cpp b/src/USER-OMP/pair_colloid_omp.cpp index ec387b019c..ebf2caae7e 100644 --- a/src/USER-OMP/pair_colloid_omp.cpp +++ b/src/USER-OMP/pair_colloid_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_comb_omp.cpp b/src/USER-OMP/pair_comb_omp.cpp index 52c8855738..25edddbdd4 100644 --- a/src/USER-OMP/pair_comb_omp.cpp +++ b/src/USER-OMP/pair_comb_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_coul_cut_global_omp.cpp b/src/USER-OMP/pair_coul_cut_global_omp.cpp index 36fee39fc8..e43c175f54 100644 --- a/src/USER-OMP/pair_coul_cut_global_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_global_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_coul_cut_omp.cpp b/src/USER-OMP/pair_coul_cut_omp.cpp index 6f8ac34a2d..5b1e263566 100644 --- a/src/USER-OMP/pair_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.cpp b/src/USER-OMP/pair_coul_cut_soft_omp.cpp index c4cc6e03b0..0354d8a990 100644 --- a/src/USER-OMP/pair_coul_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_soft_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_coul_debye_omp.cpp b/src/USER-OMP/pair_coul_debye_omp.cpp index 7e21007d5e..903053e867 100644 --- a/src/USER-OMP/pair_coul_debye_omp.cpp +++ b/src/USER-OMP/pair_coul_debye_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_coul_diel_omp.cpp b/src/USER-OMP/pair_coul_diel_omp.cpp index 32807d9a6d..06d15581b6 100644 --- a/src/USER-OMP/pair_coul_diel_omp.cpp +++ b/src/USER-OMP/pair_coul_diel_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_coul_dsf_omp.cpp b/src/USER-OMP/pair_coul_dsf_omp.cpp index 24fdb3e27b..26c8b80a32 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_coul_dsf_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_coul_long_omp.cpp b/src/USER-OMP/pair_coul_long_omp.cpp index 1f118a33b4..f6b4c40877 100644 --- a/src/USER-OMP/pair_coul_long_omp.cpp +++ b/src/USER-OMP/pair_coul_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_coul_long_soft_omp.cpp b/src/USER-OMP/pair_coul_long_soft_omp.cpp index 412e8c488e..180555332d 100644 --- a/src/USER-OMP/pair_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_coul_long_soft_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_coul_msm_omp.cpp b/src/USER-OMP/pair_coul_msm_omp.cpp index 25c86719be..50b67a9935 100644 --- a/src/USER-OMP/pair_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_coul_msm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_coul_wolf_omp.cpp b/src/USER-OMP/pair_coul_wolf_omp.cpp index 6114e56a3e..a78ca94d5b 100644 --- a/src/USER-OMP/pair_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_coul_wolf_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_dpd_omp.cpp b/src/USER-OMP/pair_dpd_omp.cpp index 97a3c5c647..5e11e3d817 100644 --- a/src/USER-OMP/pair_dpd_omp.cpp +++ b/src/USER-OMP/pair_dpd_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_dpd_tstat_omp.cpp b/src/USER-OMP/pair_dpd_tstat_omp.cpp index 5e1b145494..46998420ea 100644 --- a/src/USER-OMP/pair_dpd_tstat_omp.cpp +++ b/src/USER-OMP/pair_dpd_tstat_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/USER-OMP/pair_eam_alloy_omp.cpp index 37cc1aa6f1..6d92d05afa 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.cpp +++ b/src/USER-OMP/pair_eam_alloy_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_eam_fs_omp.cpp b/src/USER-OMP/pair_eam_fs_omp.cpp index 41a2a2eeba..5b595681d2 100644 --- a/src/USER-OMP/pair_eam_fs_omp.cpp +++ b/src/USER-OMP/pair_eam_fs_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_eam_omp.cpp b/src/USER-OMP/pair_eam_omp.cpp index bf4d9f778f..cc3dc59ab5 100644 --- a/src/USER-OMP/pair_eam_omp.cpp +++ b/src/USER-OMP/pair_eam_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_edip_omp.cpp b/src/USER-OMP/pair_edip_omp.cpp index b2e8708305..d380c2b731 100644 --- a/src/USER-OMP/pair_edip_omp.cpp +++ b/src/USER-OMP/pair_edip_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_eim_omp.cpp b/src/USER-OMP/pair_eim_omp.cpp index ab5cfcde72..f79c431998 100644 --- a/src/USER-OMP/pair_eim_omp.cpp +++ b/src/USER-OMP/pair_eim_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_gauss_cut_omp.cpp b/src/USER-OMP/pair_gauss_cut_omp.cpp index 3440dc7392..557eb910a1 100644 --- a/src/USER-OMP/pair_gauss_cut_omp.cpp +++ b/src/USER-OMP/pair_gauss_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_gauss_omp.cpp b/src/USER-OMP/pair_gauss_omp.cpp index e0c5ce5b01..626cea66f3 100644 --- a/src/USER-OMP/pair_gauss_omp.cpp +++ b/src/USER-OMP/pair_gauss_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_gayberne_omp.cpp b/src/USER-OMP/pair_gayberne_omp.cpp index ac1c52f525..ee5355de52 100644 --- a/src/USER-OMP/pair_gayberne_omp.cpp +++ b/src/USER-OMP/pair_gayberne_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.cpp b/src/USER-OMP/pair_gran_hertz_history_omp.cpp index 200075a316..940f61a7dc 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hertz_history_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.cpp b/src/USER-OMP/pair_gran_hooke_history_omp.cpp index 0ba9607bd9..d6a047d3e6 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_history_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_gran_hooke_omp.cpp b/src/USER-OMP/pair_gran_hooke_omp.cpp index 451b074fa9..89918a3d4b 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp index 9abc0c236e..f73cf837a2 100644 --- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp +++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp index 1cc416219d..2b691ee4f2 100644 --- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp +++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj96_cut_omp.cpp b/src/USER-OMP/pair_lj96_cut_omp.cpp index 4a3cbf535c..94661c0ad7 100644 --- a/src/USER-OMP/pair_lj96_cut_omp.cpp +++ b/src/USER-OMP/pair_lj96_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp index 50aae36596..8efa4533e4 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp index 2db3ed74c5..01f3253d6c 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp index 60eea32115..d55eefcbbb 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp index d7dd868b67..b846b176dd 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp index 84f7fb84b5..733a738097 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp index 575d441a0e..7b9529d83d 100644 --- a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp index cc88720c8d..59f2034eba 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_class2_omp.cpp b/src/USER-OMP/pair_lj_class2_omp.cpp index 2de2fef774..1352f9aa0f 100644 --- a/src/USER-OMP/pair_lj_class2_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cubic_omp.cpp b/src/USER-OMP/pair_lj_cubic_omp.cpp index e96b3d0a79..135018bb73 100644 --- a/src/USER-OMP/pair_lj_cubic_omp.cpp +++ b/src/USER-OMP/pair_lj_cubic_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp index 099513771b..fb963bc116 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp index a060595cf9..d9adc49e96 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp index 1b257cc768..3bdbce6cc1 100644 --- a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp index 202b8295d3..4429d2e163 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp index 6ccb737020..712c16bcd3 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp index 4ab668109c..354448fbc4 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp index 3033b37af8..3e9048a1e8 100644 --- a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp index ffb9c122ed..221504967e 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp index 3ec901fbf5..4ffdaa5b7e 100644 --- a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_omp.cpp index 8f45b05386..cfff107ca0 100644 --- a/src/USER-OMP/pair_lj_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_soft_omp.cpp index 71edf2ff22..7ca3085be2 100644 --- a/src/USER-OMP/pair_lj_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_soft_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp index 33968f1710..189e1da566 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp index a7f4b0bc1e..b972da3f8e 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp index 5923b93a44..18a4c0a7a2 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp index 3f39160eb0..ead0b969b5 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_expand_omp.cpp b/src/USER-OMP/pair_lj_expand_omp.cpp index 914dec144a..eea9df27ac 100644 --- a/src/USER-OMP/pair_lj_expand_omp.cpp +++ b/src/USER-OMP/pair_lj_expand_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp index 0d9aa3039c..891e11b58f 100644 --- a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp +++ b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_gromacs_omp.cpp b/src/USER-OMP/pair_lj_gromacs_omp.cpp index c459ff3f0b..bcf22b262c 100644 --- a/src/USER-OMP/pair_lj_gromacs_omp.cpp +++ b/src/USER-OMP/pair_lj_gromacs_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp index 980efb7c84..f244b77d67 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp index bf8ac76740..cfa37e7108 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_relres_omp.cpp b/src/USER-OMP/pair_lj_relres_omp.cpp index 15f1905d0e..6c02b2de0b 100644 --- a/src/USER-OMP/pair_lj_relres_omp.cpp +++ b/src/USER-OMP/pair_lj_relres_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp b/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp index 0166520ca8..797cacfcd8 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp index 0c47033637..724ad6abe1 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_sdk_omp.cpp b/src/USER-OMP/pair_lj_sdk_omp.cpp index e6bd564a2c..e20f298e65 100644 --- a/src/USER-OMP/pair_lj_sdk_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp index a890a1d568..462c74b61b 100644 --- a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp +++ b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp b/src/USER-OMP/pair_lj_smooth_linear_omp.cpp index aa823ec1ea..5b79e215d5 100644 --- a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp +++ b/src/USER-OMP/pair_lj_smooth_linear_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lj_smooth_omp.cpp b/src/USER-OMP/pair_lj_smooth_omp.cpp index b39435dfa1..16230c3139 100644 --- a/src/USER-OMP/pair_lj_smooth_omp.cpp +++ b/src/USER-OMP/pair_lj_smooth_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lubricate_omp.cpp b/src/USER-OMP/pair_lubricate_omp.cpp index 4291850820..a12e51b2d9 100644 --- a/src/USER-OMP/pair_lubricate_omp.cpp +++ b/src/USER-OMP/pair_lubricate_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_lubricate_poly_omp.cpp b/src/USER-OMP/pair_lubricate_poly_omp.cpp index 4226c96e1b..e8c6e4e72f 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.cpp +++ b/src/USER-OMP/pair_lubricate_poly_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_meam_spline_omp.cpp b/src/USER-OMP/pair_meam_spline_omp.cpp index bb8ab8af7c..488f769692 100644 --- a/src/USER-OMP/pair_meam_spline_omp.cpp +++ b/src/USER-OMP/pair_meam_spline_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_morse_omp.cpp b/src/USER-OMP/pair_morse_omp.cpp index a74ef5e7e3..c399f340e0 100644 --- a/src/USER-OMP/pair_morse_omp.cpp +++ b/src/USER-OMP/pair_morse_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp index 2cc38586f2..1f94c3b7f7 100644 --- a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp index e8d7ab1794..9eb5bc1af6 100644 --- a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp index 2b27dade17..9a92b8a803 100644 --- a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_nm_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_omp.cpp index fc27574ab9..2357e97c7b 100644 --- a/src/USER-OMP/pair_nm_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_peri_lps_omp.cpp b/src/USER-OMP/pair_peri_lps_omp.cpp index 1e1f77cf56..a16cd8abd7 100644 --- a/src/USER-OMP/pair_peri_lps_omp.cpp +++ b/src/USER-OMP/pair_peri_lps_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_peri_pmb_omp.cpp b/src/USER-OMP/pair_peri_pmb_omp.cpp index 0063db0e06..69f95759af 100644 --- a/src/USER-OMP/pair_peri_pmb_omp.cpp +++ b/src/USER-OMP/pair_peri_pmb_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index d10a4573f1..1f611b4229 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_rebo_omp.cpp b/src/USER-OMP/pair_rebo_omp.cpp index bb7719d967..fd7b4e7ea7 100644 --- a/src/USER-OMP/pair_rebo_omp.cpp +++ b/src/USER-OMP/pair_rebo_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_resquared_omp.cpp b/src/USER-OMP/pair_resquared_omp.cpp index 00979cc7f5..afacd02663 100644 --- a/src/USER-OMP/pair_resquared_omp.cpp +++ b/src/USER-OMP/pair_resquared_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_soft_omp.cpp b/src/USER-OMP/pair_soft_omp.cpp index 997617ff8f..3b90b7794e 100644 --- a/src/USER-OMP/pair_soft_omp.cpp +++ b/src/USER-OMP/pair_soft_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_sw_omp.cpp b/src/USER-OMP/pair_sw_omp.cpp index 28e450f517..cf9fa14e6b 100644 --- a/src/USER-OMP/pair_sw_omp.cpp +++ b/src/USER-OMP/pair_sw_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_table_omp.cpp b/src/USER-OMP/pair_table_omp.cpp index bb6703ba92..72281308e2 100644 --- a/src/USER-OMP/pair_table_omp.cpp +++ b/src/USER-OMP/pair_table_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp index 9da74e36b1..2466d1eb39 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_tersoff_mod_omp.cpp b/src/USER-OMP/pair_tersoff_mod_omp.cpp index 28d64ca19f..510fb128e5 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_tersoff_omp.cpp b/src/USER-OMP/pair_tersoff_omp.cpp index 55bb7791a4..a69d17ceff 100644 --- a/src/USER-OMP/pair_tersoff_omp.cpp +++ b/src/USER-OMP/pair_tersoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_tersoff_table_omp.cpp b/src/USER-OMP/pair_tersoff_table_omp.cpp index 02752c8577..fc98c3f51b 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.cpp +++ b/src/USER-OMP/pair_tersoff_table_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index c0fef02a23..85418de713 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_tip4p_cut_omp.cpp b/src/USER-OMP/pair_tip4p_cut_omp.cpp index 93bc23bf85..39625d435b 100644 --- a/src/USER-OMP/pair_tip4p_cut_omp.cpp +++ b/src/USER-OMP/pair_tip4p_cut_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_tip4p_long_omp.cpp b/src/USER-OMP/pair_tip4p_long_omp.cpp index d6e945d9d7..47dba318d6 100644 --- a/src/USER-OMP/pair_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_tip4p_long_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp b/src/USER-OMP/pair_tip4p_long_soft_omp.cpp index c99d80229b..99b1a3d9f5 100644 --- a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp +++ b/src/USER-OMP/pair_tip4p_long_soft_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_ufm_omp.cpp b/src/USER-OMP/pair_ufm_omp.cpp index b9a6e7248f..20dce11ae9 100644 --- a/src/USER-OMP/pair_ufm_omp.cpp +++ b/src/USER-OMP/pair_ufm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_vashishta_omp.cpp b/src/USER-OMP/pair_vashishta_omp.cpp index daac740dbf..4ea2f0d977 100644 --- a/src/USER-OMP/pair_vashishta_omp.cpp +++ b/src/USER-OMP/pair_vashishta_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_vashishta_table_omp.cpp b/src/USER-OMP/pair_vashishta_table_omp.cpp index c03d827d9b..dd6f9e8fbb 100644 --- a/src/USER-OMP/pair_vashishta_table_omp.cpp +++ b/src/USER-OMP/pair_vashishta_table_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.cpp b/src/USER-OMP/pair_yukawa_colloid_omp.cpp index bf1ef651fe..bae857d24f 100644 --- a/src/USER-OMP/pair_yukawa_colloid_omp.cpp +++ b/src/USER-OMP/pair_yukawa_colloid_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_yukawa_omp.cpp b/src/USER-OMP/pair_yukawa_omp.cpp index 3928568b72..5dc0466d56 100644 --- a/src/USER-OMP/pair_yukawa_omp.cpp +++ b/src/USER-OMP/pair_yukawa_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pair_zbl_omp.cpp b/src/USER-OMP/pair_zbl_omp.cpp index 6794789f25..02a2fc766c 100644 --- a/src/USER-OMP/pair_zbl_omp.cpp +++ b/src/USER-OMP/pair_zbl_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pppm_cg_omp.cpp b/src/USER-OMP/pppm_cg_omp.cpp index 5e393b6c52..7d74184d25 100644 --- a/src/USER-OMP/pppm_cg_omp.cpp +++ b/src/USER-OMP/pppm_cg_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pppm_disp_omp.cpp b/src/USER-OMP/pppm_disp_omp.cpp index fb7d0394fb..969e107cb6 100644 --- a/src/USER-OMP/pppm_disp_omp.cpp +++ b/src/USER-OMP/pppm_disp_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/USER-OMP/pppm_disp_tip4p_omp.cpp index 8749fd4901..97049eb493 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_disp_tip4p_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pppm_omp.cpp b/src/USER-OMP/pppm_omp.cpp index b508462d40..cf6e720954 100644 --- a/src/USER-OMP/pppm_omp.cpp +++ b/src/USER-OMP/pppm_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp index ffee265282..9ff594ec13 100644 --- a/src/USER-OMP/pppm_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_tip4p_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp index 499c5f2933..ec94baced5 100644 --- a/src/USER-OMP/reaxc_bond_orders_omp.cpp +++ b/src/USER-OMP/reaxc_bond_orders_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program Website: https://www.cs.purdue.edu/puremd diff --git a/src/USER-OMP/reaxc_bonds_omp.cpp b/src/USER-OMP/reaxc_bonds_omp.cpp index 30d50a4e70..f7f0cf5c4f 100644 --- a/src/USER-OMP/reaxc_bonds_omp.cpp +++ b/src/USER-OMP/reaxc_bonds_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program Website: https://www.cs.purdue.edu/puremd diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp index 5eb939cf8c..05091c7eb5 100644 --- a/src/USER-OMP/reaxc_forces_omp.cpp +++ b/src/USER-OMP/reaxc_forces_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program Website: https://www.cs.purdue.edu/puremd diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp index c0fe4e3792..7701063ebf 100644 --- a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp +++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program Website: https://www.cs.purdue.edu/puremd diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp index 7450470095..226bfaf53c 100644 --- a/src/USER-OMP/reaxc_init_md_omp.cpp +++ b/src/USER-OMP/reaxc_init_md_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program Website: https://www.cs.purdue.edu/puremd diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp index e2af2d96ad..d42a203044 100644 --- a/src/USER-OMP/reaxc_multi_body_omp.cpp +++ b/src/USER-OMP/reaxc_multi_body_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program Website: https://www.cs.purdue.edu/puremd diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/USER-OMP/reaxc_nonbonded_omp.cpp index 7abcb5b42a..32f4d5f8b4 100644 --- a/src/USER-OMP/reaxc_nonbonded_omp.cpp +++ b/src/USER-OMP/reaxc_nonbonded_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program Website: https://www.cs.purdue.edu/puremd diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.cpp b/src/USER-OMP/reaxc_torsion_angles_omp.cpp index cb92a9a68c..96d4966a00 100644 --- a/src/USER-OMP/reaxc_torsion_angles_omp.cpp +++ b/src/USER-OMP/reaxc_torsion_angles_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program Website: https://www.cs.purdue.edu/puremd diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp index 8b6f1e7617..49a7e874cd 100644 --- a/src/USER-OMP/reaxc_valence_angles_omp.cpp +++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program Website: https://www.cs.purdue.edu/puremd diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp index c9ba867cfa..174146e678 100644 --- a/src/USER-OMP/respa_omp.cpp +++ b/src/USER-OMP/respa_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/thr_data.cpp b/src/USER-OMP/thr_data.cpp index 951b9b2311..c493997efc 100644 --- a/src/USER-OMP/thr_data.cpp +++ b/src/USER-OMP/thr_data.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp index e590aedc87..07c5b9237d 100644 --- a/src/USER-OMP/thr_omp.cpp +++ b/src/USER-OMP/thr_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-PACE/pair_pace.cpp b/src/USER-PACE/pair_pace.cpp index dc3473b991..c1229aef51 100644 --- a/src/USER-PACE/pair_pace.cpp +++ b/src/USER-PACE/pair_pace.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp index aabf4adfab..e9b5dc197a 100644 --- a/src/USER-PHONON/dynamical_matrix.cpp +++ b/src/USER-PHONON/dynamical_matrix.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-PHONON/fix_phonon.cpp b/src/USER-PHONON/fix_phonon.cpp index 1f8fe1c9cb..48be84f4e0 100644 --- a/src/USER-PHONON/fix_phonon.cpp +++ b/src/USER-PHONON/fix_phonon.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp index 1cf52d83bb..72ab09afef 100644 --- a/src/USER-PHONON/third_order.cpp +++ b/src/USER-PHONON/third_order.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 293f4b0556..950a220a18 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp index 11c2593870..e56aab5da9 100644 --- a/src/USER-PTM/compute_ptm_atom.cpp +++ b/src/USER-PTM/compute_ptm_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-PTM/ptm_alloy_types.cpp b/src/USER-PTM/ptm_alloy_types.cpp index b6b94a3733..850bbdf199 100644 --- a/src/USER-PTM/ptm_alloy_types.cpp +++ b/src/USER-PTM/ptm_alloy_types.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_canonical_coloured.cpp b/src/USER-PTM/ptm_canonical_coloured.cpp index 86c3f90b3b..e1a338562c 100644 --- a/src/USER-PTM/ptm_canonical_coloured.cpp +++ b/src/USER-PTM/ptm_canonical_coloured.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_constants.cpp b/src/USER-PTM/ptm_constants.cpp index 47d6d010f0..1ca8f0b88a 100644 --- a/src/USER-PTM/ptm_constants.cpp +++ b/src/USER-PTM/ptm_constants.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_convex_hull_incremental.cpp b/src/USER-PTM/ptm_convex_hull_incremental.cpp index 8dd06e8168..580d88c578 100644 --- a/src/USER-PTM/ptm_convex_hull_incremental.cpp +++ b/src/USER-PTM/ptm_convex_hull_incremental.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_deformation_gradient.cpp b/src/USER-PTM/ptm_deformation_gradient.cpp index 2715c21aab..571eb181bc 100644 --- a/src/USER-PTM/ptm_deformation_gradient.cpp +++ b/src/USER-PTM/ptm_deformation_gradient.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_graph_data.cpp b/src/USER-PTM/ptm_graph_data.cpp index d2e67358cc..5621d4e7c0 100644 --- a/src/USER-PTM/ptm_graph_data.cpp +++ b/src/USER-PTM/ptm_graph_data.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_graph_tools.cpp b/src/USER-PTM/ptm_graph_tools.cpp index a2dbd1719f..41657449d1 100644 --- a/src/USER-PTM/ptm_graph_tools.cpp +++ b/src/USER-PTM/ptm_graph_tools.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_index.cpp b/src/USER-PTM/ptm_index.cpp index 7c912ed5b9..a0798b9e88 100644 --- a/src/USER-PTM/ptm_index.cpp +++ b/src/USER-PTM/ptm_index.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_initialize_data.cpp b/src/USER-PTM/ptm_initialize_data.cpp index ff8245fe44..a536894887 100644 --- a/src/USER-PTM/ptm_initialize_data.cpp +++ b/src/USER-PTM/ptm_initialize_data.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_neighbour_ordering.cpp b/src/USER-PTM/ptm_neighbour_ordering.cpp index 1332b8819b..cae938a7bb 100644 --- a/src/USER-PTM/ptm_neighbour_ordering.cpp +++ b/src/USER-PTM/ptm_neighbour_ordering.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_normalize_vertices.cpp b/src/USER-PTM/ptm_normalize_vertices.cpp index 8817e9faaf..1cd3df073b 100644 --- a/src/USER-PTM/ptm_normalize_vertices.cpp +++ b/src/USER-PTM/ptm_normalize_vertices.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_polar.cpp b/src/USER-PTM/ptm_polar.cpp index 5e234127a9..a14b8253a4 100644 --- a/src/USER-PTM/ptm_polar.cpp +++ b/src/USER-PTM/ptm_polar.cpp @@ -1,3 +1,4 @@ +// clang-format off /******************************************************************************* * -/_|:|_|_\- * diff --git a/src/USER-PTM/ptm_quat.cpp b/src/USER-PTM/ptm_quat.cpp index 527f4d1116..c62ec0b9ed 100644 --- a/src/USER-PTM/ptm_quat.cpp +++ b/src/USER-PTM/ptm_quat.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_structure_matcher.cpp b/src/USER-PTM/ptm_structure_matcher.cpp index b587ad225f..ce4ed3b772 100644 --- a/src/USER-PTM/ptm_structure_matcher.cpp +++ b/src/USER-PTM/ptm_structure_matcher.cpp @@ -1,3 +1,4 @@ +// clang-format off /*Copyright (c) 2016 PM Larsen Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: diff --git a/src/USER-PTM/ptm_voronoi_cell.cpp b/src/USER-PTM/ptm_voronoi_cell.cpp index ab0b9172aa..10a5710f99 100644 --- a/src/USER-PTM/ptm_voronoi_cell.cpp +++ b/src/USER-PTM/ptm_voronoi_cell.cpp @@ -1,3 +1,4 @@ +// clang-format off /* Voro++ Copyright (c) 2008, The Regents of the University of California, through Lawrence Berkeley National Laboratory (subject to receipt of any required diff --git a/src/USER-QMMM/fix_qmmm.cpp b/src/USER-QMMM/fix_qmmm.cpp index fab658f8f2..320da36059 100644 --- a/src/USER-QMMM/fix_qmmm.cpp +++ b/src/USER-QMMM/fix_qmmm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp index a21f5a59f0..341591d087 100644 --- a/src/USER-QTB/fix_qbmsst.cpp +++ b/src/USER-QTB/fix_qbmsst.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp index a4f6e8678f..afcf052b7e 100644 --- a/src/USER-QTB/fix_qtb.cpp +++ b/src/USER-QTB/fix_qtb.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp index 365ab3b414..c434349d64 100644 --- a/src/USER-QUIP/pair_quip.cpp +++ b/src/USER-QUIP/pair_quip.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 1ad714c618..e8026406c1 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/compute_spec_atom.cpp b/src/USER-REAXC/compute_spec_atom.cpp index ebd7784c1c..827d6e569a 100644 --- a/src/USER-REAXC/compute_spec_atom.cpp +++ b/src/USER-REAXC/compute_spec_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Labo0ratories diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index 3109950ff2..cf6001ccfa 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/fix_reaxc.cpp b/src/USER-REAXC/fix_reaxc.cpp index c178b32097..1010e32ac5 100644 --- a/src/USER-REAXC/fix_reaxc.cpp +++ b/src/USER-REAXC/fix_reaxc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/fix_reaxc_bonds.cpp b/src/USER-REAXC/fix_reaxc_bonds.cpp index 0cb78521f2..91c0f0a25b 100644 --- a/src/USER-REAXC/fix_reaxc_bonds.cpp +++ b/src/USER-REAXC/fix_reaxc_bonds.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/fix_reaxc_species.cpp b/src/USER-REAXC/fix_reaxc_species.cpp index 81b1dafa61..3d38021cf5 100644 --- a/src/USER-REAXC/fix_reaxc_species.cpp +++ b/src/USER-REAXC/fix_reaxc_species.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 4d6f240ec6..3936a271f5 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/reaxc_allocate.cpp b/src/USER-REAXC/reaxc_allocate.cpp index 9ba92b9dfa..1cb101b118 100644 --- a/src/USER-REAXC/reaxc_allocate.cpp +++ b/src/USER-REAXC/reaxc_allocate.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_bond_orders.cpp b/src/USER-REAXC/reaxc_bond_orders.cpp index 6a854e1805..bfc04d96a8 100644 --- a/src/USER-REAXC/reaxc_bond_orders.cpp +++ b/src/USER-REAXC/reaxc_bond_orders.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_bonds.cpp b/src/USER-REAXC/reaxc_bonds.cpp index c706a2fd79..9ace195ee0 100644 --- a/src/USER-REAXC/reaxc_bonds.cpp +++ b/src/USER-REAXC/reaxc_bonds.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_control.cpp b/src/USER-REAXC/reaxc_control.cpp index b717b6b97f..84c5feeec2 100644 --- a/src/USER-REAXC/reaxc_control.cpp +++ b/src/USER-REAXC/reaxc_control.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp index e54b3b75e0..0b771bf356 100644 --- a/src/USER-REAXC/reaxc_ffield.cpp +++ b/src/USER-REAXC/reaxc_ffield.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp index cde80e9866..7860ab6b32 100644 --- a/src/USER-REAXC/reaxc_forces.cpp +++ b/src/USER-REAXC/reaxc_forces.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp index ac94d7b62c..9d0cbbe97c 100644 --- a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp +++ b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp index 7794a16ecd..3d0a60c862 100644 --- a/src/USER-REAXC/reaxc_init_md.cpp +++ b/src/USER-REAXC/reaxc_init_md.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_io_tools.cpp b/src/USER-REAXC/reaxc_io_tools.cpp index 5864ab6a15..0e254b2c88 100644 --- a/src/USER-REAXC/reaxc_io_tools.cpp +++ b/src/USER-REAXC/reaxc_io_tools.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_list.cpp b/src/USER-REAXC/reaxc_list.cpp index ff5cf98900..a02f7d2fd7 100644 --- a/src/USER-REAXC/reaxc_list.cpp +++ b/src/USER-REAXC/reaxc_list.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_lookup.cpp b/src/USER-REAXC/reaxc_lookup.cpp index b45a6da265..33922e2022 100644 --- a/src/USER-REAXC/reaxc_lookup.cpp +++ b/src/USER-REAXC/reaxc_lookup.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_multi_body.cpp b/src/USER-REAXC/reaxc_multi_body.cpp index ab66e3352a..778bb1ad41 100644 --- a/src/USER-REAXC/reaxc_multi_body.cpp +++ b/src/USER-REAXC/reaxc_multi_body.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_nonbonded.cpp b/src/USER-REAXC/reaxc_nonbonded.cpp index 97790aa997..31265bd2e8 100644 --- a/src/USER-REAXC/reaxc_nonbonded.cpp +++ b/src/USER-REAXC/reaxc_nonbonded.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_reset_tools.cpp b/src/USER-REAXC/reaxc_reset_tools.cpp index 4367be8217..adfde2494c 100644 --- a/src/USER-REAXC/reaxc_reset_tools.cpp +++ b/src/USER-REAXC/reaxc_reset_tools.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_system_props.cpp b/src/USER-REAXC/reaxc_system_props.cpp index e2cd7215aa..ec50692c6f 100644 --- a/src/USER-REAXC/reaxc_system_props.cpp +++ b/src/USER-REAXC/reaxc_system_props.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp index abab3f2b43..b047954d22 100644 --- a/src/USER-REAXC/reaxc_tool_box.cpp +++ b/src/USER-REAXC/reaxc_tool_box.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_torsion_angles.cpp b/src/USER-REAXC/reaxc_torsion_angles.cpp index 305e83707d..de23597fd8 100644 --- a/src/USER-REAXC/reaxc_torsion_angles.cpp +++ b/src/USER-REAXC/reaxc_torsion_angles.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp index 66a1c70b0e..637a69ed0f 100644 --- a/src/USER-REAXC/reaxc_traj.cpp +++ b/src/USER-REAXC/reaxc_traj.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_valence_angles.cpp b/src/USER-REAXC/reaxc_valence_angles.cpp index 9aec0a1f05..26dba52512 100644 --- a/src/USER-REAXC/reaxc_valence_angles.cpp +++ b/src/USER-REAXC/reaxc_valence_angles.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_vector.cpp b/src/USER-REAXC/reaxc_vector.cpp index e0e3a14782..5497d41c9b 100644 --- a/src/USER-REAXC/reaxc_vector.cpp +++ b/src/USER-REAXC/reaxc_vector.cpp @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp index fa12cffe4c..9ba631fe68 100644 --- a/src/USER-SCAFACOS/scafacos.cpp +++ b/src/USER-SCAFACOS/scafacos.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SDPD/fix_meso_move.cpp b/src/USER-SDPD/fix_meso_move.cpp index 38d0966c8f..b74f982567 100644 --- a/src/USER-SDPD/fix_meso_move.cpp +++ b/src/USER-SDPD/fix_meso_move.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SDPD/fix_rigid_meso.cpp b/src/USER-SDPD/fix_rigid_meso.cpp index 6847c4e2e5..aa68990163 100644 --- a/src/USER-SDPD/fix_rigid_meso.cpp +++ b/src/USER-SDPD/fix_rigid_meso.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp index db7e5f0222..4837ba7ded 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp index a7e7532c65..cd5d197dab 100644 --- a/src/USER-SMD/atom_vec_smd.cpp +++ b/src/USER-SMD/atom_vec_smd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_contact_radius.cpp b/src/USER-SMD/compute_smd_contact_radius.cpp index 3f09b30b97..f2e14fa38e 100644 --- a/src/USER-SMD/compute_smd_contact_radius.cpp +++ b/src/USER-SMD/compute_smd_contact_radius.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_damage.cpp b/src/USER-SMD/compute_smd_damage.cpp index cf5b966dc0..5d14ff1e9c 100644 --- a/src/USER-SMD/compute_smd_damage.cpp +++ b/src/USER-SMD/compute_smd_damage.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_hourglass_error.cpp b/src/USER-SMD/compute_smd_hourglass_error.cpp index c226f526cd..9dfddf8bce 100644 --- a/src/USER-SMD/compute_smd_hourglass_error.cpp +++ b/src/USER-SMD/compute_smd_hourglass_error.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_internal_energy.cpp b/src/USER-SMD/compute_smd_internal_energy.cpp index ccebe0ffdd..44045ac972 100644 --- a/src/USER-SMD/compute_smd_internal_energy.cpp +++ b/src/USER-SMD/compute_smd_internal_energy.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_plastic_strain.cpp b/src/USER-SMD/compute_smd_plastic_strain.cpp index 375802fa6e..a5cedcd4df 100644 --- a/src/USER-SMD/compute_smd_plastic_strain.cpp +++ b/src/USER-SMD/compute_smd_plastic_strain.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_plastic_strain_rate.cpp b/src/USER-SMD/compute_smd_plastic_strain_rate.cpp index ce24a4a4ee..01ce6cd002 100644 --- a/src/USER-SMD/compute_smd_plastic_strain_rate.cpp +++ b/src/USER-SMD/compute_smd_plastic_strain_rate.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_rho.cpp b/src/USER-SMD/compute_smd_rho.cpp index e570090e2a..1d0b1983a6 100644 --- a/src/USER-SMD/compute_smd_rho.cpp +++ b/src/USER-SMD/compute_smd_rho.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_tlsph_defgrad.cpp b/src/USER-SMD/compute_smd_tlsph_defgrad.cpp index 277df87eec..8811f50d7b 100644 --- a/src/USER-SMD/compute_smd_tlsph_defgrad.cpp +++ b/src/USER-SMD/compute_smd_tlsph_defgrad.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_tlsph_dt.cpp b/src/USER-SMD/compute_smd_tlsph_dt.cpp index 54de8a7cd4..916dd54529 100644 --- a/src/USER-SMD/compute_smd_tlsph_dt.cpp +++ b/src/USER-SMD/compute_smd_tlsph_dt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp b/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp index 6d77fc38da..280b68c53b 100644 --- a/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp +++ b/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_tlsph_shape.cpp b/src/USER-SMD/compute_smd_tlsph_shape.cpp index a32c15af28..6815255ac7 100644 --- a/src/USER-SMD/compute_smd_tlsph_shape.cpp +++ b/src/USER-SMD/compute_smd_tlsph_shape.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_tlsph_strain.cpp b/src/USER-SMD/compute_smd_tlsph_strain.cpp index c3eae3bfe9..692c205efe 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain.cpp +++ b/src/USER-SMD/compute_smd_tlsph_strain.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp b/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp index e6de94abf9..ddb51fd91e 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp +++ b/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_tlsph_stress.cpp b/src/USER-SMD/compute_smd_tlsph_stress.cpp index 26bb78a1db..3a561be597 100644 --- a/src/USER-SMD/compute_smd_tlsph_stress.cpp +++ b/src/USER-SMD/compute_smd_tlsph_stress.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_triangle_vertices.cpp b/src/USER-SMD/compute_smd_triangle_vertices.cpp index 6b949196f9..d2ddc2b0c3 100644 --- a/src/USER-SMD/compute_smd_triangle_vertices.cpp +++ b/src/USER-SMD/compute_smd_triangle_vertices.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_ulsph_effm.cpp b/src/USER-SMD/compute_smd_ulsph_effm.cpp index c3fdd5bab9..ea32cc30f8 100644 --- a/src/USER-SMD/compute_smd_ulsph_effm.cpp +++ b/src/USER-SMD/compute_smd_ulsph_effm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp b/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp index ff40172dea..f0bab265bb 100644 --- a/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp +++ b/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_ulsph_strain.cpp b/src/USER-SMD/compute_smd_ulsph_strain.cpp index fc4d0c6ecf..9a4f480083 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain.cpp +++ b/src/USER-SMD/compute_smd_ulsph_strain.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp b/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp index dfd746b332..f3c40444fc 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp +++ b/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_ulsph_stress.cpp b/src/USER-SMD/compute_smd_ulsph_stress.cpp index 6a5363136e..9c283a136c 100644 --- a/src/USER-SMD/compute_smd_ulsph_stress.cpp +++ b/src/USER-SMD/compute_smd_ulsph_stress.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/compute_smd_vol.cpp b/src/USER-SMD/compute_smd_vol.cpp index 410fc145f9..00662ce7cc 100644 --- a/src/USER-SMD/compute_smd_vol.cpp +++ b/src/USER-SMD/compute_smd_vol.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/fix_smd_adjust_dt.cpp b/src/USER-SMD/fix_smd_adjust_dt.cpp index 7d1eed2fa5..1a06e0537f 100644 --- a/src/USER-SMD/fix_smd_adjust_dt.cpp +++ b/src/USER-SMD/fix_smd_adjust_dt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/fix_smd_integrate_tlsph.cpp b/src/USER-SMD/fix_smd_integrate_tlsph.cpp index 9298798977..4b561dd445 100644 --- a/src/USER-SMD/fix_smd_integrate_tlsph.cpp +++ b/src/USER-SMD/fix_smd_integrate_tlsph.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/fix_smd_integrate_ulsph.cpp b/src/USER-SMD/fix_smd_integrate_ulsph.cpp index 8a40becf8d..8cc5ac1ea5 100644 --- a/src/USER-SMD/fix_smd_integrate_ulsph.cpp +++ b/src/USER-SMD/fix_smd_integrate_ulsph.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/fix_smd_move_triangulated_surface.cpp b/src/USER-SMD/fix_smd_move_triangulated_surface.cpp index 58b9889031..d20e65bc1a 100644 --- a/src/USER-SMD/fix_smd_move_triangulated_surface.cpp +++ b/src/USER-SMD/fix_smd_move_triangulated_surface.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/fix_smd_setvel.cpp b/src/USER-SMD/fix_smd_setvel.cpp index 312deb4d19..14df8fe3e5 100644 --- a/src/USER-SMD/fix_smd_setvel.cpp +++ b/src/USER-SMD/fix_smd_setvel.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp index 685278d846..4e50adb76b 100644 --- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp +++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/fix_smd_wall_surface.cpp b/src/USER-SMD/fix_smd_wall_surface.cpp index 4c9c469bda..85877885b5 100644 --- a/src/USER-SMD/fix_smd_wall_surface.cpp +++ b/src/USER-SMD/fix_smd_wall_surface.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SMD/pair_smd_hertz.cpp b/src/USER-SMD/pair_smd_hertz.cpp index 763a0431c7..68a6f92ec6 100644 --- a/src/USER-SMD/pair_smd_hertz.cpp +++ b/src/USER-SMD/pair_smd_hertz.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/pair_smd_tlsph.cpp b/src/USER-SMD/pair_smd_tlsph.cpp index bf9fcdc1e7..0893964e35 100644 --- a/src/USER-SMD/pair_smd_tlsph.cpp +++ b/src/USER-SMD/pair_smd_tlsph.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/pair_smd_triangulated_surface.cpp b/src/USER-SMD/pair_smd_triangulated_surface.cpp index 544a31c817..fc6529f28f 100644 --- a/src/USER-SMD/pair_smd_triangulated_surface.cpp +++ b/src/USER-SMD/pair_smd_triangulated_surface.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/pair_smd_ulsph.cpp b/src/USER-SMD/pair_smd_ulsph.cpp index 510d3e1a66..2eab579391 100644 --- a/src/USER-SMD/pair_smd_ulsph.cpp +++ b/src/USER-SMD/pair_smd_ulsph.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMD/smd_material_models.cpp b/src/USER-SMD/smd_material_models.cpp index 0d02cbe062..83429dd022 100644 --- a/src/USER-SMD/smd_material_models.cpp +++ b/src/USER-SMD/smd_material_models.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- * * *** Smooth Mach Dynamics *** diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp index 5a27855a47..dfbfd1f255 100644 --- a/src/USER-SMTBQ/pair_smtbq.cpp +++ b/src/USER-SMTBQ/pair_smtbq.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/atom_vec_sph.cpp b/src/USER-SPH/atom_vec_sph.cpp index 2a2f688b34..9fc8a9443b 100644 --- a/src/USER-SPH/atom_vec_sph.cpp +++ b/src/USER-SPH/atom_vec_sph.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/compute_sph_e_atom.cpp b/src/USER-SPH/compute_sph_e_atom.cpp index 249de1498b..0f3185d674 100644 --- a/src/USER-SPH/compute_sph_e_atom.cpp +++ b/src/USER-SPH/compute_sph_e_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/compute_sph_rho_atom.cpp b/src/USER-SPH/compute_sph_rho_atom.cpp index 76f46ccdd7..f7921b78a7 100644 --- a/src/USER-SPH/compute_sph_rho_atom.cpp +++ b/src/USER-SPH/compute_sph_rho_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/compute_sph_t_atom.cpp b/src/USER-SPH/compute_sph_t_atom.cpp index d33630c227..c357fe1359 100644 --- a/src/USER-SPH/compute_sph_t_atom.cpp +++ b/src/USER-SPH/compute_sph_t_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/fix_sph.cpp b/src/USER-SPH/fix_sph.cpp index 7c58ac1248..9da4cc10ff 100644 --- a/src/USER-SPH/fix_sph.cpp +++ b/src/USER-SPH/fix_sph.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/fix_sph_stationary.cpp b/src/USER-SPH/fix_sph_stationary.cpp index 27cdd3129d..04cad3dffb 100644 --- a/src/USER-SPH/fix_sph_stationary.cpp +++ b/src/USER-SPH/fix_sph_stationary.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/pair_sph_heatconduction.cpp b/src/USER-SPH/pair_sph_heatconduction.cpp index 9402d3dcb2..b83bc3bd37 100644 --- a/src/USER-SPH/pair_sph_heatconduction.cpp +++ b/src/USER-SPH/pair_sph_heatconduction.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/pair_sph_idealgas.cpp b/src/USER-SPH/pair_sph_idealgas.cpp index ffb6f29470..a07451317f 100644 --- a/src/USER-SPH/pair_sph_idealgas.cpp +++ b/src/USER-SPH/pair_sph_idealgas.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/pair_sph_lj.cpp b/src/USER-SPH/pair_sph_lj.cpp index 47e5ba79d6..af67a6951f 100644 --- a/src/USER-SPH/pair_sph_lj.cpp +++ b/src/USER-SPH/pair_sph_lj.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/pair_sph_rhosum.cpp b/src/USER-SPH/pair_sph_rhosum.cpp index 7b5eeed58b..3b22e2c617 100644 --- a/src/USER-SPH/pair_sph_rhosum.cpp +++ b/src/USER-SPH/pair_sph_rhosum.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/pair_sph_taitwater.cpp b/src/USER-SPH/pair_sph_taitwater.cpp index 5ad70e7bcc..ad92ec3950 100644 --- a/src/USER-SPH/pair_sph_taitwater.cpp +++ b/src/USER-SPH/pair_sph_taitwater.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-SPH/pair_sph_taitwater_morris.cpp b/src/USER-SPH/pair_sph_taitwater_morris.cpp index 3d12b41b08..c43cc2af2b 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.cpp +++ b/src/USER-SPH/pair_sph_taitwater_morris.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-TALLY/compute_force_tally.cpp b/src/USER-TALLY/compute_force_tally.cpp index 21c518f3d7..f3065ef695 100644 --- a/src/USER-TALLY/compute_force_tally.cpp +++ b/src/USER-TALLY/compute_force_tally.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-TALLY/compute_heat_flux_tally.cpp b/src/USER-TALLY/compute_heat_flux_tally.cpp index 002d0e3238..e544e40d20 100644 --- a/src/USER-TALLY/compute_heat_flux_tally.cpp +++ b/src/USER-TALLY/compute_heat_flux_tally.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-TALLY/compute_pe_mol_tally.cpp b/src/USER-TALLY/compute_pe_mol_tally.cpp index 97c1a7ffbe..c0bb7113fa 100644 --- a/src/USER-TALLY/compute_pe_mol_tally.cpp +++ b/src/USER-TALLY/compute_pe_mol_tally.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-TALLY/compute_pe_tally.cpp b/src/USER-TALLY/compute_pe_tally.cpp index 451c785b13..2ec73d8483 100644 --- a/src/USER-TALLY/compute_pe_tally.cpp +++ b/src/USER-TALLY/compute_pe_tally.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-TALLY/compute_stress_tally.cpp b/src/USER-TALLY/compute_stress_tally.cpp index e32a134ec3..29d109536e 100644 --- a/src/USER-TALLY/compute_stress_tally.cpp +++ b/src/USER-TALLY/compute_stress_tally.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-UEF/compute_pressure_uef.cpp b/src/USER-UEF/compute_pressure_uef.cpp index bb097defab..ca8d975141 100644 --- a/src/USER-UEF/compute_pressure_uef.cpp +++ b/src/USER-UEF/compute_pressure_uef.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-UEF/compute_temp_uef.cpp b/src/USER-UEF/compute_temp_uef.cpp index 0fb80c7724..da7968e3ca 100644 --- a/src/USER-UEF/compute_temp_uef.cpp +++ b/src/USER-UEF/compute_temp_uef.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-UEF/dump_cfg_uef.cpp b/src/USER-UEF/dump_cfg_uef.cpp index 3f39bb5700..649315dbf5 100644 --- a/src/USER-UEF/dump_cfg_uef.cpp +++ b/src/USER-UEF/dump_cfg_uef.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-UEF/fix_nh_uef.cpp b/src/USER-UEF/fix_nh_uef.cpp index 91125fd4ed..b2fe2833d9 100644 --- a/src/USER-UEF/fix_nh_uef.cpp +++ b/src/USER-UEF/fix_nh_uef.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/ diff --git a/src/USER-UEF/fix_npt_uef.cpp b/src/USER-UEF/fix_npt_uef.cpp index dc9666ce0f..a5bf88ded4 100644 --- a/src/USER-UEF/fix_npt_uef.cpp +++ b/src/USER-UEF/fix_npt_uef.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-UEF/fix_nvt_uef.cpp b/src/USER-UEF/fix_nvt_uef.cpp index 1a81649325..88346384d4 100644 --- a/src/USER-UEF/fix_nvt_uef.cpp +++ b/src/USER-UEF/fix_nvt_uef.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-UEF/uef_utils.cpp b/src/USER-UEF/uef_utils.cpp index 4febbbb577..11d9a26fe0 100644 --- a/src/USER-UEF/uef_utils.cpp +++ b/src/USER-UEF/uef_utils.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-VTK/dump_vtk.cpp b/src/USER-VTK/dump_vtk.cpp index 8b970820d2..8af5da06dd 100644 --- a/src/USER-VTK/dump_vtk.cpp +++ b/src/USER-VTK/dump_vtk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp index f167b51306..0e9bace7e3 100644 --- a/src/USER-YAFF/angle_cross.cpp +++ b/src/USER-YAFF/angle_cross.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp index f39725413b..716261cbbe 100644 --- a/src/USER-YAFF/angle_mm3.cpp +++ b/src/USER-YAFF/angle_mm3.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp index 67d9c14bbe..1bf029726f 100644 --- a/src/USER-YAFF/bond_mm3.cpp +++ b/src/USER-YAFF/bond_mm3.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-YAFF/improper_distharm.cpp b/src/USER-YAFF/improper_distharm.cpp index d32dd3deca..55234c8b25 100644 --- a/src/USER-YAFF/improper_distharm.cpp +++ b/src/USER-YAFF/improper_distharm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-YAFF/improper_sqdistharm.cpp b/src/USER-YAFF/improper_sqdistharm.cpp index 4bebdf9967..43f5260305 100644 --- a/src/USER-YAFF/improper_sqdistharm.cpp +++ b/src/USER-YAFF/improper_sqdistharm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp index 72fa4ff064..1775fcad0b 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp index 4e52226eaf..6541cbb39a 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp index d9cd746ca6..d30326b064 100644 --- a/src/VORONOI/compute_voronoi_atom.cpp +++ b/src/VORONOI/compute_voronoi_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/angle.cpp b/src/angle.cpp index 110608a867..9a223b98e0 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp index ccb624b39e..5d2419e4ea 100644 --- a/src/angle_deprecated.cpp +++ b/src/angle_deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp index 1295776bef..b089481e92 100644 --- a/src/angle_hybrid.cpp +++ b/src/angle_hybrid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp index 42ed741686..bd4bd32b68 100644 --- a/src/angle_zero.cpp +++ b/src/angle_zero.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/arg_info.cpp b/src/arg_info.cpp index 9e4f572fea..ac5e661c0e 100644 --- a/src/arg_info.cpp +++ b/src/arg_info.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom.cpp b/src/atom.cpp index 70ed5a3836..1294efaf7f 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_map.cpp b/src/atom_map.cpp index 6961d599c5..a24c7f8d98 100644 --- a/src/atom_map.cpp +++ b/src/atom_map.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 9ae5a86039..002c4eac8e 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 9535568d63..2cc6fc71ba 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index ad2f8b2ea6..28efd7fda3 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index cb28dd4a58..dd2ab8f9b7 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index b4cb4616a7..b49f461542 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 7faa5cc145..c9393a8d8f 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 696110ab77..5cb520f72a 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index 4a451b1ed6..19ca510cc4 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 44a0986cb8..4f07ca71cb 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/balance.cpp b/src/balance.cpp index 898faacb83..448f4a50f5 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/body.cpp b/src/body.cpp index 2c4121b0cc..bc52750050 100644 --- a/src/body.cpp +++ b/src/body.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/bond.cpp b/src/bond.cpp index 049d5da823..68c9dec628 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp index 0c7fe6ed8b..b8330b80b3 100644 --- a/src/bond_deprecated.cpp +++ b/src/bond_deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index 3a316d995d..ab2ad95df3 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp index fa124a49ae..55a6e2b1bb 100644 --- a/src/bond_zero.cpp +++ b/src/bond_zero.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/change_box.cpp b/src/change_box.cpp index 78f1261caf..6ff457cd2d 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/citeme.cpp b/src/citeme.cpp index b8a1d656d9..369cc5037c 100644 --- a/src/citeme.cpp +++ b/src/citeme.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/comm.cpp b/src/comm.cpp index 50d20ac7bb..686da14347 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index 8983637e5a..a311ef3f64 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index 6fa8ef7c37..11aadfbfca 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute.cpp b/src/compute.cpp index 46bd0d0fc8..f00c7c1b43 100644 --- a/src/compute.cpp +++ b/src/compute.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_adf.cpp b/src/compute_adf.cpp index e58782131c..41ad13072a 100644 --- a/src/compute_adf.cpp +++ b/src/compute_adf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp index 212195eb1a..dc147351f3 100644 --- a/src/compute_aggregate_atom.cpp +++ b/src/compute_aggregate_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_angle.cpp b/src/compute_angle.cpp index fb881d86f2..8ae66264fd 100644 --- a/src/compute_angle.cpp +++ b/src/compute_angle.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp index d0630f07eb..c0b3bb0e94 100644 --- a/src/compute_angle_local.cpp +++ b/src/compute_angle_local.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp index 4fd2e14661..2616e5eec2 100644 --- a/src/compute_angmom_chunk.cpp +++ b/src/compute_angmom_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_bond.cpp b/src/compute_bond.cpp index 18cb6c3614..ca1e8f767f 100644 --- a/src/compute_bond.cpp +++ b/src/compute_bond.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp index 053c4c83dc..9ba7077c4d 100644 --- a/src/compute_bond_local.cpp +++ b/src/compute_bond_local.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp index 8a9bb1fdf4..97ecf34918 100644 --- a/src/compute_centro_atom.cpp +++ b/src/compute_centro_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index a0abbe8406..97b52cbf12 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index 16090eb0ec..cc04e3c6ff 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp index f552454e72..03ca58a3ee 100644 --- a/src/compute_chunk_spread_atom.cpp +++ b/src/compute_chunk_spread_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp index 4de5a2321c..6b86104bfc 100644 --- a/src/compute_cluster_atom.cpp +++ b/src/compute_cluster_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp index 8b857444e5..c26cca797c 100644 --- a/src/compute_cna_atom.cpp +++ b/src/compute_cna_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_com.cpp b/src/compute_com.cpp index 6dee73f82a..c965d5cf6f 100644 --- a/src/compute_com.cpp +++ b/src/compute_com.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp index a67b412b9e..4778854f7a 100644 --- a/src/compute_com_chunk.cpp +++ b/src/compute_com_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_contact_atom.cpp b/src/compute_contact_atom.cpp index 272c677333..cf8b5908e2 100644 --- a/src/compute_contact_atom.cpp +++ b/src/compute_contact_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp index aba22e3f60..0bee756ba6 100644 --- a/src/compute_coord_atom.cpp +++ b/src/compute_coord_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_deprecated.cpp b/src/compute_deprecated.cpp index 0f5b7407e8..5f855e38b2 100644 --- a/src/compute_deprecated.cpp +++ b/src/compute_deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_dihedral.cpp b/src/compute_dihedral.cpp index fb2c9db4b7..f7deee7858 100644 --- a/src/compute_dihedral.cpp +++ b/src/compute_dihedral.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp index 908acff98c..dc6366b283 100644 --- a/src/compute_dihedral_local.cpp +++ b/src/compute_dihedral_local.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp index 5594229a97..cb0bb8d914 100644 --- a/src/compute_dipole_chunk.cpp +++ b/src/compute_dipole_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp index 4e4b87f99c..38d7945775 100644 --- a/src/compute_displace_atom.cpp +++ b/src/compute_displace_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_erotate_sphere.cpp b/src/compute_erotate_sphere.cpp index c7ead78557..a0c1653a41 100644 --- a/src/compute_erotate_sphere.cpp +++ b/src/compute_erotate_sphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp index cdedfd3509..6fce75570b 100644 --- a/src/compute_erotate_sphere_atom.cpp +++ b/src/compute_erotate_sphere_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index 5e4f6e92d3..a78748802f 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp index 5097032708..e4cfea5fe0 100644 --- a/src/compute_global_atom.cpp +++ b/src/compute_global_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp index 7912b4e031..db3db9cdea 100644 --- a/src/compute_group_group.cpp +++ b/src/compute_group_group.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp index e55896e8a5..bb7932e10c 100644 --- a/src/compute_gyration.cpp +++ b/src/compute_gyration.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp index bedc815c34..63ad555080 100644 --- a/src/compute_gyration_chunk.cpp +++ b/src/compute_gyration_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp index b2e5662a6b..cf3fd869c5 100644 --- a/src/compute_heat_flux.cpp +++ b/src/compute_heat_flux.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_hexorder_atom.cpp b/src/compute_hexorder_atom.cpp index 827d8d3692..14dfc4542b 100644 --- a/src/compute_hexorder_atom.cpp +++ b/src/compute_hexorder_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_improper.cpp b/src/compute_improper.cpp index 827c049a0d..aacad88070 100644 --- a/src/compute_improper.cpp +++ b/src/compute_improper.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_improper_local.cpp b/src/compute_improper_local.cpp index 5d78e585e8..dcd22303e6 100644 --- a/src/compute_improper_local.cpp +++ b/src/compute_improper_local.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp index 095a573e54..936121ab11 100644 --- a/src/compute_inertia_chunk.cpp +++ b/src/compute_inertia_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_ke.cpp b/src/compute_ke.cpp index 62edcf8f0f..54403a27a5 100644 --- a/src/compute_ke.cpp +++ b/src/compute_ke.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp index 17dbd82ee1..f3344a79ca 100644 --- a/src/compute_ke_atom.cpp +++ b/src/compute_ke_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp index 659931fb5a..c04f2b1431 100644 --- a/src/compute_msd.cpp +++ b/src/compute_msd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp index 39ed9d1f1c..f7eb70711c 100644 --- a/src/compute_msd_chunk.cpp +++ b/src/compute_msd_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp index 9b81d1f19e..515d2290c2 100644 --- a/src/compute_omega_chunk.cpp +++ b/src/compute_omega_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index 98b8b7cb80..3b93830bf5 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp index aa9df260b1..1cd227ae40 100644 --- a/src/compute_pair.cpp +++ b/src/compute_pair.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp index 6bc1d7b6cb..5a42b254fd 100644 --- a/src/compute_pair_local.cpp +++ b/src/compute_pair_local.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp index db9ed97455..710042bccb 100644 --- a/src/compute_pe.cpp +++ b/src/compute_pe.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp index 48172f19b5..5285473cc8 100644 --- a/src/compute_pe_atom.cpp +++ b/src/compute_pe_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index 3bf66f42ce..cb3670a481 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index cb45753e8e..103cae8826 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp index 72e9831b0c..352cdb82fc 100644 --- a/src/compute_property_chunk.cpp +++ b/src/compute_property_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp index b7b1d711c3..12da8cdd28 100644 --- a/src/compute_property_local.cpp +++ b/src/compute_property_local.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index e5f55ecf4b..622ebfd865 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index 6e961df47a..6732d1d7ab 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp index e895a13b18..c84402f510 100644 --- a/src/compute_reduce_chunk.cpp +++ b/src/compute_reduce_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp index 0a8526bb8f..bb1b78baf2 100644 --- a/src/compute_reduce_region.cpp +++ b/src/compute_reduce_region.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_slice.cpp b/src/compute_slice.cpp index 313dc3266a..934834dea1 100644 --- a/src/compute_slice.cpp +++ b/src/compute_slice.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp index 0d27031326..83dd945251 100644 --- a/src/compute_stress_atom.cpp +++ b/src/compute_stress_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp index 66381e09e6..f6257b7160 100644 --- a/src/compute_temp.cpp +++ b/src/compute_temp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index 4ae0cc37c8..fb4a95e7a4 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp index 0ab9ba78fb..8ed20faa67 100644 --- a/src/compute_temp_com.cpp +++ b/src/compute_temp_com.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp index ab2e919966..d1668504d0 100644 --- a/src/compute_temp_deform.cpp +++ b/src/compute_temp_deform.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp index 66dd5dd882..65f347f883 100644 --- a/src/compute_temp_partial.cpp +++ b/src/compute_temp_partial.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp index 11fe72440f..5160e71c3a 100644 --- a/src/compute_temp_profile.cpp +++ b/src/compute_temp_profile.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp index 0425aa89c5..e0f58360f0 100644 --- a/src/compute_temp_ramp.cpp +++ b/src/compute_temp_ramp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp index 535a0166c5..d197f10eed 100644 --- a/src/compute_temp_region.cpp +++ b/src/compute_temp_region.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index 5cd7dce43a..1e065e16e2 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp index 158bf178e8..cebef7eeff 100644 --- a/src/compute_torque_chunk.cpp +++ b/src/compute_torque_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp index 33c49ecf96..93c252c68c 100644 --- a/src/compute_vacf.cpp +++ b/src/compute_vacf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp index dd4bac208f..0d6ce38b05 100644 --- a/src/compute_vcm_chunk.cpp +++ b/src/compute_vcm_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 0cec1eba33..b794ab16ec 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 1e77778cd5..fd099ec385 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/create_box.cpp b/src/create_box.cpp index 1350b6f392..34dfa8a653 100644 --- a/src/create_box.cpp +++ b/src/create_box.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 326201c9a2..a6e3293ac2 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index 74029c8d5b..526f5527dc 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/deprecated.cpp b/src/deprecated.cpp index 4e596abb43..fa92f5569b 100644 --- a/src/deprecated.cpp +++ b/src/deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dihedral.cpp b/src/dihedral.cpp index 2fe354b7ab..f9b058522b 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp index 1f40f8a025..9392419385 100644 --- a/src/dihedral_deprecated.cpp +++ b/src/dihedral_deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp index caebd2a079..bf56b97a3c 100644 --- a/src/dihedral_hybrid.cpp +++ b/src/dihedral_hybrid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp index ab4c12c226..e86dfb48f6 100644 --- a/src/dihedral_zero.cpp +++ b/src/dihedral_zero.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp index 6bc3b0ab35..43442ebc40 100644 --- a/src/displace_atoms.cpp +++ b/src/displace_atoms.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/domain.cpp b/src/domain.cpp index 8e666f2a45..1aec4b66a5 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dump.cpp b/src/dump.cpp index c483d90fc3..9478101355 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp index ab043e67c8..e7df606892 100644 --- a/src/dump_atom.cpp +++ b/src/dump_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp index 0ff32720d4..74f5ebaf40 100644 --- a/src/dump_cfg.cpp +++ b/src/dump_cfg.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 2e752d7f31..c7cc6c9c9f 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dump_dcd.cpp b/src/dump_dcd.cpp index 3bbf929845..d6d4046ccf 100644 --- a/src/dump_dcd.cpp +++ b/src/dump_dcd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dump_deprecated.cpp b/src/dump_deprecated.cpp index 8d99ee1b18..938de19e1d 100644 --- a/src/dump_deprecated.cpp +++ b/src/dump_deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dump_image.cpp b/src/dump_image.cpp index c5dd7b455a..b43e97c81f 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 66f9bdb150..83cbf58662 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dump_movie.cpp b/src/dump_movie.cpp index c224b9d292..85484a5c51 100644 --- a/src/dump_movie.cpp +++ b/src/dump_movie.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp index 5f478a2443..971fff1628 100644 --- a/src/dump_xyz.cpp +++ b/src/dump_xyz.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/error.cpp b/src/error.cpp index a6aaf5a360..ddd82148a1 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/finish.cpp b/src/finish.cpp index 42dc163e13..88334a4953 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix.cpp b/src/fix.cpp index e3e2b12ed2..43bc50d7c3 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 7db16badc9..30fae06e4a 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp index a9f6248995..e9eeafceb4 100644 --- a/src/fix_addforce.cpp +++ b/src/fix_addforce.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp index affdf001f9..cdada52447 100644 --- a/src/fix_ave_atom.cpp +++ b/src/fix_ave_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 16e1bbc001..be50a69f06 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp index 8793793682..ede1cc251c 100644 --- a/src/fix_ave_correlate.cpp +++ b/src/fix_ave_correlate.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 7cacbda407..45d31e0a53 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp index 27412cf9ef..d1902c18f7 100644 --- a/src/fix_ave_histo_weight.cpp +++ b/src/fix_ave_histo_weight.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index a434a6990f..7c60db61ad 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp index 867643499a..81557bb4d6 100644 --- a/src/fix_aveforce.cpp +++ b/src/fix_aveforce.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp index 889fd60430..e1e4b7ab12 100644 --- a/src/fix_balance.cpp +++ b/src/fix_balance.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp index 76bd8f05c2..008274bab2 100644 --- a/src/fix_box_relax.cpp +++ b/src/fix_box_relax.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_controller.cpp b/src/fix_controller.cpp index c611dee271..27575cbe17 100644 --- a/src/fix_controller.cpp +++ b/src/fix_controller.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index 2624b30181..e06f51fc57 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_deprecated.cpp b/src/fix_deprecated.cpp index c58ddb7710..2f3966dd59 100644 --- a/src/fix_deprecated.cpp +++ b/src/fix_deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_drag.cpp b/src/fix_drag.cpp index 03209ce729..5c6ebfa649 100644 --- a/src/fix_drag.cpp +++ b/src/fix_drag.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_dt_reset.cpp b/src/fix_dt_reset.cpp index 34cecc45de..53c05e20f2 100644 --- a/src/fix_dt_reset.cpp +++ b/src/fix_dt_reset.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_dummy.cpp b/src/fix_dummy.cpp index 0db001c9d6..05c71550d3 100644 --- a/src/fix_dummy.cpp +++ b/src/fix_dummy.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp index c27e523efe..fcb84bb261 100644 --- a/src/fix_enforce2d.cpp +++ b/src/fix_enforce2d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_external.cpp b/src/fix_external.cpp index c2bd447a47..b9fa88d6a8 100644 --- a/src/fix_external.cpp +++ b/src/fix_external.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp index 8c6baab1ee..957b723f69 100644 --- a/src/fix_gravity.cpp +++ b/src/fix_gravity.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_group.cpp b/src/fix_group.cpp index ebd729c737..5aaa54d6ed 100644 --- a/src/fix_group.cpp +++ b/src/fix_group.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index a27c830be1..386aebe213 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp index 14f2cceca2..d294394044 100644 --- a/src/fix_heat.cpp +++ b/src/fix_heat.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp index d2a7ba0d2a..4760ffb39e 100644 --- a/src/fix_indent.cpp +++ b/src/fix_indent.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index bf9d5cad23..746b4a6946 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp index d95aacfd93..5603c0835c 100644 --- a/src/fix_lineforce.cpp +++ b/src/fix_lineforce.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_minimize.cpp b/src/fix_minimize.cpp index 8aefe5ef5d..9766524fac 100644 --- a/src/fix_minimize.cpp +++ b/src/fix_minimize.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_momentum.cpp b/src/fix_momentum.cpp index 509da7d0fd..7d005b6251 100644 --- a/src/fix_momentum.cpp +++ b/src/fix_momentum.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_move.cpp b/src/fix_move.cpp index 6b640cd747..8fc53386a6 100644 --- a/src/fix_move.cpp +++ b/src/fix_move.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index cccf6ad0a2..101032e7e0 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index e8b58a6152..a48678a930 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_nh_sphere.cpp b/src/fix_nh_sphere.cpp index ae1fab6cea..50ae4a5a03 100644 --- a/src/fix_nh_sphere.cpp +++ b/src/fix_nh_sphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_nph.cpp b/src/fix_nph.cpp index 5b160689dd..c12ce5ade6 100644 --- a/src/fix_nph.cpp +++ b/src/fix_nph.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_nph_sphere.cpp b/src/fix_nph_sphere.cpp index 1266cb2b9d..24f1ff722e 100644 --- a/src/fix_nph_sphere.cpp +++ b/src/fix_nph_sphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_npt.cpp b/src/fix_npt.cpp index 78acf0cf7e..db17e0c852 100644 --- a/src/fix_npt.cpp +++ b/src/fix_npt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_npt_sphere.cpp b/src/fix_npt_sphere.cpp index 8bbd43d4cf..1659db4117 100644 --- a/src/fix_npt_sphere.cpp +++ b/src/fix_npt_sphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 495e196749..ee90baa864 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp index e14ff47e46..2e677c25d5 100644 --- a/src/fix_nve.cpp +++ b/src/fix_nve.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp index 58dc023991..e39f0ab162 100644 --- a/src/fix_nve_limit.cpp +++ b/src/fix_nve_limit.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp index e6bca3b608..4dc95c6338 100644 --- a/src/fix_nve_noforce.cpp +++ b/src/fix_nve_noforce.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp index 2760acea95..61daf69266 100644 --- a/src/fix_nve_sphere.cpp +++ b/src/fix_nve_sphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_nvt.cpp b/src/fix_nvt.cpp index 14251a269a..e22a368338 100644 --- a/src/fix_nvt.cpp +++ b/src/fix_nvt.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp index ba81adee0c..0bdd9d8ea4 100644 --- a/src/fix_nvt_sllod.cpp +++ b/src/fix_nvt_sllod.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/ diff --git a/src/fix_nvt_sphere.cpp b/src/fix_nvt_sphere.cpp index 0733a27678..3a97b4b134 100644 --- a/src/fix_nvt_sphere.cpp +++ b/src/fix_nvt_sphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp index fe6f3d6500..b017423822 100644 --- a/src/fix_planeforce.cpp +++ b/src/fix_planeforce.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp index 9cd9de9485..6300ed1469 100644 --- a/src/fix_press_berendsen.cpp +++ b/src/fix_press_berendsen.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_print.cpp b/src/fix_print.cpp index 43bab3f848..015dcbf547 100644 --- a/src/fix_print.cpp +++ b/src/fix_print.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 82c15eea1b..c9e361cbdf 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp index 3c7ef4c564..e47a49aee5 100644 --- a/src/fix_read_restart.cpp +++ b/src/fix_read_restart.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp index f5e4513d74..b13be6ff58 100644 --- a/src/fix_recenter.cpp +++ b/src/fix_recenter.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp index 99b3c18843..db9ab01a78 100644 --- a/src/fix_respa.cpp +++ b/src/fix_respa.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index b7321dd530..5cdfdfa397 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp index d59d091f42..0de5d50385 100644 --- a/src/fix_setforce.cpp +++ b/src/fix_setforce.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp index 200d9f072a..019e7947d3 100644 --- a/src/fix_spring.cpp +++ b/src/fix_spring.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp index a007aabefc..7f5632f333 100644 --- a/src/fix_spring_chunk.cpp +++ b/src/fix_spring_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_spring_rg.cpp b/src/fix_spring_rg.cpp index 58249bbd2d..3f0eb6b0d3 100644 --- a/src/fix_spring_rg.cpp +++ b/src/fix_spring_rg.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp index 9f649faec0..423db8c116 100644 --- a/src/fix_spring_self.cpp +++ b/src/fix_spring_self.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_store.cpp b/src/fix_store.cpp index f979cf9da0..f7d7f976b2 100644 --- a/src/fix_store.cpp +++ b/src/fix_store.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp index 7ebd4db75a..e7e03053e0 100644 --- a/src/fix_store_force.cpp +++ b/src/fix_store_force.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp index fff7133edb..5ae196798e 100644 --- a/src/fix_store_state.cpp +++ b/src/fix_store_state.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp index 38ce9de333..06557e32be 100644 --- a/src/fix_temp_berendsen.cpp +++ b/src/fix_temp_berendsen.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp index bf3d0eb7f6..4e49b33757 100644 --- a/src/fix_temp_csld.cpp +++ b/src/fix_temp_csld.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp index 2d04243a11..863df94b17 100644 --- a/src/fix_temp_csvr.cpp +++ b/src/fix_temp_csvr.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp index 73c55f2793..6ee7777510 100644 --- a/src/fix_temp_rescale.cpp +++ b/src/fix_temp_rescale.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp index ea76ca137b..9fef40682c 100644 --- a/src/fix_tmd.cpp +++ b/src/fix_tmd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp index 71a8bb3d3c..2542da1ebe 100644 --- a/src/fix_vector.cpp +++ b/src/fix_vector.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp index 0c7d682ae2..36ee37fbdc 100644 --- a/src/fix_viscous.cpp +++ b/src/fix_viscous.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 280ce848c6..3c0a49e9ee 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_wall_harmonic.cpp b/src/fix_wall_harmonic.cpp index ffd950262b..10484234e8 100644 --- a/src/fix_wall_harmonic.cpp +++ b/src/fix_wall_harmonic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp index 03ef4c91a6..76b7e71e44 100644 --- a/src/fix_wall_lj1043.cpp +++ b/src/fix_wall_lj1043.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_wall_lj126.cpp b/src/fix_wall_lj126.cpp index 93d529c866..46aabf4c12 100644 --- a/src/fix_wall_lj126.cpp +++ b/src/fix_wall_lj126.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_wall_lj93.cpp b/src/fix_wall_lj93.cpp index 454d42df55..608a9f98c9 100644 --- a/src/fix_wall_lj93.cpp +++ b/src/fix_wall_lj93.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp index b306aea671..77854afe96 100644 --- a/src/fix_wall_morse.cpp +++ b/src/fix_wall_morse.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp index 77c3cd368f..c51d9b3a83 100644 --- a/src/fix_wall_reflect.cpp +++ b/src/fix_wall_reflect.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index e5c9167ce4..d521e8e216 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/fmtlib_format.cpp b/src/fmtlib_format.cpp index 6141d964a7..ff95f64d3e 100644 --- a/src/fmtlib_format.cpp +++ b/src/fmtlib_format.cpp @@ -1,3 +1,4 @@ +// clang-format off // Formatting library for C++ // // Copyright (c) 2012 - 2016, Victor Zverovich diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp index 6850024588..8cb2bf5e35 100644 --- a/src/fmtlib_os.cpp +++ b/src/fmtlib_os.cpp @@ -1,3 +1,4 @@ +// clang-format off // Formatting library for C++ - optional OS-specific functionality // // Copyright (c) 2012 - 2016, Victor Zverovich diff --git a/src/force.cpp b/src/force.cpp index aa93b0af7d..0f93f2eab1 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/group.cpp b/src/group.cpp index 901dccba25..234cc6fb6c 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/hashlittle.cpp b/src/hashlittle.cpp index a76e36050f..3aeb0825de 100644 --- a/src/hashlittle.cpp +++ b/src/hashlittle.cpp @@ -1,3 +1,4 @@ +// clang-format off // Hash function hashlittle() // from lookup3.c, by Bob Jenkins, May 2006, Public Domain // bob_jenkins@burtleburtle.net diff --git a/src/image.cpp b/src/image.cpp index 0acef0bceb..180f048247 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/imbalance.cpp b/src/imbalance.cpp index 10be2dd3e6..76262c1c7a 100644 --- a/src/imbalance.cpp +++ b/src/imbalance.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/imbalance_group.cpp b/src/imbalance_group.cpp index 09de0c8f90..f3d152f776 100644 --- a/src/imbalance_group.cpp +++ b/src/imbalance_group.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/imbalance_neigh.cpp b/src/imbalance_neigh.cpp index 4c6da87740..2344aac017 100644 --- a/src/imbalance_neigh.cpp +++ b/src/imbalance_neigh.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/imbalance_store.cpp b/src/imbalance_store.cpp index e72ef4d50b..7441c8b637 100644 --- a/src/imbalance_store.cpp +++ b/src/imbalance_store.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp index 8aa562267d..f7a4912360 100644 --- a/src/imbalance_time.cpp +++ b/src/imbalance_time.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/imbalance_var.cpp b/src/imbalance_var.cpp index 64f98a6a26..f6a34d030c 100644 --- a/src/imbalance_var.cpp +++ b/src/imbalance_var.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/improper.cpp b/src/improper.cpp index bab1b91fbf..9232ec1752 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp index fd4a0f6285..88db9805cd 100644 --- a/src/improper_deprecated.cpp +++ b/src/improper_deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp index 23f6633ef2..af249964f1 100644 --- a/src/improper_hybrid.cpp +++ b/src/improper_hybrid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp index f177ff10d2..3ad1264e30 100644 --- a/src/improper_zero.cpp +++ b/src/improper_zero.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/info.cpp b/src/info.cpp index 099a4582dc..40500fc124 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/input.cpp b/src/input.cpp index ebd8b3af2e..1561cf337e 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/integrate.cpp b/src/integrate.cpp index f866840f1c..c0239202fd 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/irregular.cpp b/src/irregular.cpp index 072209af09..32ec1d35f9 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/kspace.cpp b/src/kspace.cpp index f44cc42aaf..f0e20f6457 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/kspace_deprecated.cpp b/src/kspace_deprecated.cpp index 26494c3514..60584f1247 100644 --- a/src/kspace_deprecated.cpp +++ b/src/kspace_deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/lammps.cpp b/src/lammps.cpp index 9e0aa1845d..b67d879924 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/lattice.cpp b/src/lattice.cpp index bfc0b5b9ef..f254c85040 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/library.cpp b/src/library.cpp index 8677b30079..e5d378a5b6 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/lmppython.cpp b/src/lmppython.cpp index 742e912411..4b982d610a 100644 --- a/src/lmppython.cpp +++ b/src/lmppython.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/main.cpp b/src/main.cpp index 26f12683b9..a5ce79cd42 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/math_eigen.cpp b/src/math_eigen.cpp index 10caccd0e5..c44963dc35 100644 --- a/src/math_eigen.cpp +++ b/src/math_eigen.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/math_extra.cpp b/src/math_extra.cpp index 59e66242b3..1c289f33e8 100644 --- a/src/math_extra.cpp +++ b/src/math_extra.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/math_special.cpp b/src/math_special.cpp index 8d48158e72..da99c5850a 100644 --- a/src/math_special.cpp +++ b/src/math_special.cpp @@ -1,3 +1,4 @@ +// clang-format off #include "math_special.h" #include diff --git a/src/memory.cpp b/src/memory.cpp index 174932e35e..edb9d0fd72 100644 --- a/src/memory.cpp +++ b/src/memory.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/min.cpp b/src/min.cpp index 80400f538c..461a5069e7 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/min_cg.cpp b/src/min_cg.cpp index ae2eff9313..d89a9b4e41 100644 --- a/src/min_cg.cpp +++ b/src/min_cg.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/min_fire.cpp b/src/min_fire.cpp index e77a64edcd..c8715044e9 100644 --- a/src/min_fire.cpp +++ b/src/min_fire.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/min_fire_old.cpp b/src/min_fire_old.cpp index 8c5e17dbdb..3fde981f5b 100644 --- a/src/min_fire_old.cpp +++ b/src/min_fire_old.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp index c554981835..b0be0d13b1 100644 --- a/src/min_hftn.cpp +++ b/src/min_hftn.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp index 0c6dd46408..4f85459fcb 100644 --- a/src/min_linesearch.cpp +++ b/src/min_linesearch.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp index c5707fff85..9d9eb52d2e 100644 --- a/src/min_quickmin.cpp +++ b/src/min_quickmin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/min_sd.cpp b/src/min_sd.cpp index 47e8c750a6..1b3a847826 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/minimize.cpp b/src/minimize.cpp index 1fb0d219cd..056c6b1045 100644 --- a/src/minimize.cpp +++ b/src/minimize.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/modify.cpp b/src/modify.cpp index 1d6a3d7178..edcf286099 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/molecule.cpp b/src/molecule.cpp index 9961014a10..bec281d434 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/my_page.cpp b/src/my_page.cpp index 3e29337ce5..e23b2d68ac 100644 --- a/src/my_page.cpp +++ b/src/my_page.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/my_pool_chunk.cpp b/src/my_pool_chunk.cpp index d824b0557b..a763019f41 100644 --- a/src/my_pool_chunk.cpp +++ b/src/my_pool_chunk.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nbin.cpp b/src/nbin.cpp index e2024b81f8..4e568efed3 100644 --- a/src/nbin.cpp +++ b/src/nbin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nbin_standard.cpp b/src/nbin_standard.cpp index f94e6d37d9..07ebec1ab8 100644 --- a/src/nbin_standard.cpp +++ b/src/nbin_standard.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index a51ecb7518..e2d3dbffa3 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 8c8168952e..a24b8c24c4 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/neighbor.cpp b/src/neighbor.cpp index eb4e89e692..9006c85c4b 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair.cpp b/src/npair.cpp index 0fa4136020..5bd7598386 100644 --- a/src/npair.cpp +++ b/src/npair.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_copy.cpp b/src/npair_copy.cpp index dab7b3ac96..b00696507c 100644 --- a/src/npair_copy.cpp +++ b/src/npair_copy.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_full_bin.cpp b/src/npair_full_bin.cpp index 8fc179bc6d..cd1ecb306f 100644 --- a/src/npair_full_bin.cpp +++ b/src/npair_full_bin.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_full_bin_atomonly.cpp b/src/npair_full_bin_atomonly.cpp index 8ace197e30..13804dc08e 100644 --- a/src/npair_full_bin_atomonly.cpp +++ b/src/npair_full_bin_atomonly.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_full_bin_ghost.cpp b/src/npair_full_bin_ghost.cpp index 76ad8eba2e..6369eb2c0c 100644 --- a/src/npair_full_bin_ghost.cpp +++ b/src/npair_full_bin_ghost.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_full_multi.cpp b/src/npair_full_multi.cpp index 79a9c7cec3..b80810bb1a 100644 --- a/src/npair_full_multi.cpp +++ b/src/npair_full_multi.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_full_nsq.cpp b/src/npair_full_nsq.cpp index f21b512151..b207330c31 100644 --- a/src/npair_full_nsq.cpp +++ b/src/npair_full_nsq.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_full_nsq_ghost.cpp b/src/npair_full_nsq_ghost.cpp index a52e21439b..87796f310b 100644 --- a/src/npair_full_nsq_ghost.cpp +++ b/src/npair_full_nsq_ghost.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_bin_atomonly_newton.cpp b/src/npair_half_bin_atomonly_newton.cpp index 2007bda728..58f17d6010 100644 --- a/src/npair_half_bin_atomonly_newton.cpp +++ b/src/npair_half_bin_atomonly_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_bin_newtoff.cpp b/src/npair_half_bin_newtoff.cpp index 680a9c5c22..2d0dac19f2 100644 --- a/src/npair_half_bin_newtoff.cpp +++ b/src/npair_half_bin_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_bin_newtoff_ghost.cpp b/src/npair_half_bin_newtoff_ghost.cpp index 9a8c28ce11..9a20ae7c1c 100644 --- a/src/npair_half_bin_newtoff_ghost.cpp +++ b/src/npair_half_bin_newtoff_ghost.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_bin_newton.cpp b/src/npair_half_bin_newton.cpp index a59068fe48..125b7c93dd 100644 --- a/src/npair_half_bin_newton.cpp +++ b/src/npair_half_bin_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_bin_newton_tri.cpp b/src/npair_half_bin_newton_tri.cpp index 18cc44576a..4b9caa618d 100644 --- a/src/npair_half_bin_newton_tri.cpp +++ b/src/npair_half_bin_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_multi_newtoff.cpp b/src/npair_half_multi_newtoff.cpp index 3979e494a9..43d402ac6c 100644 --- a/src/npair_half_multi_newtoff.cpp +++ b/src/npair_half_multi_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_multi_newton.cpp b/src/npair_half_multi_newton.cpp index 7ea58d29ad..b4f654f44b 100644 --- a/src/npair_half_multi_newton.cpp +++ b/src/npair_half_multi_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_multi_newton_tri.cpp b/src/npair_half_multi_newton_tri.cpp index a1095c3fe2..add60bdeaa 100644 --- a/src/npair_half_multi_newton_tri.cpp +++ b/src/npair_half_multi_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_nsq_newtoff.cpp b/src/npair_half_nsq_newtoff.cpp index 0dc58bbc31..11228b3115 100644 --- a/src/npair_half_nsq_newtoff.cpp +++ b/src/npair_half_nsq_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_nsq_newtoff_ghost.cpp b/src/npair_half_nsq_newtoff_ghost.cpp index 52769edf6c..33f276e584 100644 --- a/src/npair_half_nsq_newtoff_ghost.cpp +++ b/src/npair_half_nsq_newtoff_ghost.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_nsq_newton.cpp b/src/npair_half_nsq_newton.cpp index 5c44b3fa6d..a7c60e9a0a 100644 --- a/src/npair_half_nsq_newton.cpp +++ b/src/npair_half_nsq_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_respa_bin_newtoff.cpp b/src/npair_half_respa_bin_newtoff.cpp index b6cf3fd6d7..18b29d825f 100644 --- a/src/npair_half_respa_bin_newtoff.cpp +++ b/src/npair_half_respa_bin_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_respa_bin_newton.cpp b/src/npair_half_respa_bin_newton.cpp index 4e162d1a3a..ff6a0baf23 100644 --- a/src/npair_half_respa_bin_newton.cpp +++ b/src/npair_half_respa_bin_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_respa_bin_newton_tri.cpp b/src/npair_half_respa_bin_newton_tri.cpp index d78d8a5630..ad3d3fad6d 100644 --- a/src/npair_half_respa_bin_newton_tri.cpp +++ b/src/npair_half_respa_bin_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_respa_nsq_newtoff.cpp b/src/npair_half_respa_nsq_newtoff.cpp index 4bddcbdd42..f9d8a0ab03 100644 --- a/src/npair_half_respa_nsq_newtoff.cpp +++ b/src/npair_half_respa_nsq_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_respa_nsq_newton.cpp b/src/npair_half_respa_nsq_newton.cpp index cbc58d56de..794a3a05ba 100644 --- a/src/npair_half_respa_nsq_newton.cpp +++ b/src/npair_half_respa_nsq_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_bin_newtoff.cpp b/src/npair_half_size_bin_newtoff.cpp index 5b9eee3672..e184c182d3 100644 --- a/src/npair_half_size_bin_newtoff.cpp +++ b/src/npair_half_size_bin_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_bin_newton.cpp b/src/npair_half_size_bin_newton.cpp index 9cf4e744ab..b2e1181d40 100644 --- a/src/npair_half_size_bin_newton.cpp +++ b/src/npair_half_size_bin_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_bin_newton_tri.cpp b/src/npair_half_size_bin_newton_tri.cpp index 83f903c864..b9f77d8042 100644 --- a/src/npair_half_size_bin_newton_tri.cpp +++ b/src/npair_half_size_bin_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_multi_newtoff.cpp b/src/npair_half_size_multi_newtoff.cpp index e419f59d2f..662bafcdea 100644 --- a/src/npair_half_size_multi_newtoff.cpp +++ b/src/npair_half_size_multi_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_multi_newton.cpp b/src/npair_half_size_multi_newton.cpp index 4e8bc267f7..d2a8a9bbd7 100644 --- a/src/npair_half_size_multi_newton.cpp +++ b/src/npair_half_size_multi_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_multi_newton_tri.cpp b/src/npair_half_size_multi_newton_tri.cpp index 785255f183..648c1529ae 100644 --- a/src/npair_half_size_multi_newton_tri.cpp +++ b/src/npair_half_size_multi_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_nsq_newtoff.cpp b/src/npair_half_size_nsq_newtoff.cpp index 79302042a6..6e8c45b307 100644 --- a/src/npair_half_size_nsq_newtoff.cpp +++ b/src/npair_half_size_nsq_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_nsq_newton.cpp b/src/npair_half_size_nsq_newton.cpp index 1ac6223afa..7473b2c432 100644 --- a/src/npair_half_size_nsq_newton.cpp +++ b/src/npair_half_size_nsq_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_halffull_newtoff.cpp b/src/npair_halffull_newtoff.cpp index 52f981e843..a0d189e7a7 100644 --- a/src/npair_halffull_newtoff.cpp +++ b/src/npair_halffull_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_halffull_newton.cpp b/src/npair_halffull_newton.cpp index cf15af8f18..f05a4d0b16 100644 --- a/src/npair_halffull_newton.cpp +++ b/src/npair_halffull_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index 6046464ecf..4a96b73f30 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp index d24a30794e..c3a388f9e0 100644 --- a/src/npair_skip_respa.cpp +++ b/src/npair_skip_respa.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_skip_size.cpp b/src/npair_skip_size.cpp index 40b70aed21..ef7f9eab91 100644 --- a/src/npair_skip_size.cpp +++ b/src/npair_skip_size.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp index 994910852b..57bf02a337 100644 --- a/src/npair_skip_size_off2on.cpp +++ b/src/npair_skip_size_off2on.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp index 30ee2ff6ba..f48158af7f 100644 --- a/src/npair_skip_size_off2on_oneside.cpp +++ b/src/npair_skip_size_off2on_oneside.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil.cpp b/src/nstencil.cpp index 90de8dcf3c..0ba1c62c29 100644 --- a/src/nstencil.cpp +++ b/src/nstencil.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_full_bin_2d.cpp b/src/nstencil_full_bin_2d.cpp index 73e48c6b2f..5ff55884cb 100644 --- a/src/nstencil_full_bin_2d.cpp +++ b/src/nstencil_full_bin_2d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_full_bin_3d.cpp b/src/nstencil_full_bin_3d.cpp index 1af207c18a..ca9aa30455 100644 --- a/src/nstencil_full_bin_3d.cpp +++ b/src/nstencil_full_bin_3d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_full_ghost_bin_2d.cpp b/src/nstencil_full_ghost_bin_2d.cpp index 9fb93e4b92..9e7783e675 100644 --- a/src/nstencil_full_ghost_bin_2d.cpp +++ b/src/nstencil_full_ghost_bin_2d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_full_ghost_bin_3d.cpp b/src/nstencil_full_ghost_bin_3d.cpp index 583b7c981a..7e9cc64ab9 100644 --- a/src/nstencil_full_ghost_bin_3d.cpp +++ b/src/nstencil_full_ghost_bin_3d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_full_multi_2d.cpp b/src/nstencil_full_multi_2d.cpp index b71ca5e55d..3df5c1db78 100644 --- a/src/nstencil_full_multi_2d.cpp +++ b/src/nstencil_full_multi_2d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_full_multi_3d.cpp b/src/nstencil_full_multi_3d.cpp index 2c63476ae6..a85981f38b 100644 --- a/src/nstencil_full_multi_3d.cpp +++ b/src/nstencil_full_multi_3d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_bin_2d_newtoff.cpp b/src/nstencil_half_bin_2d_newtoff.cpp index 09c74d8b69..a70e221342 100644 --- a/src/nstencil_half_bin_2d_newtoff.cpp +++ b/src/nstencil_half_bin_2d_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_bin_2d_newton.cpp b/src/nstencil_half_bin_2d_newton.cpp index f7bf4ffff6..be270854ef 100644 --- a/src/nstencil_half_bin_2d_newton.cpp +++ b/src/nstencil_half_bin_2d_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_bin_2d_newton_tri.cpp b/src/nstencil_half_bin_2d_newton_tri.cpp index b335ec1b34..ef3208c762 100644 --- a/src/nstencil_half_bin_2d_newton_tri.cpp +++ b/src/nstencil_half_bin_2d_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_bin_3d_newtoff.cpp b/src/nstencil_half_bin_3d_newtoff.cpp index 36b2a11c66..71ed0f336b 100644 --- a/src/nstencil_half_bin_3d_newtoff.cpp +++ b/src/nstencil_half_bin_3d_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_bin_3d_newton.cpp b/src/nstencil_half_bin_3d_newton.cpp index d09affd83f..abd71b0b62 100644 --- a/src/nstencil_half_bin_3d_newton.cpp +++ b/src/nstencil_half_bin_3d_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_bin_3d_newton_tri.cpp b/src/nstencil_half_bin_3d_newton_tri.cpp index 08c540e8b2..619e036ceb 100644 --- a/src/nstencil_half_bin_3d_newton_tri.cpp +++ b/src/nstencil_half_bin_3d_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_ghost_bin_2d_newtoff.cpp b/src/nstencil_half_ghost_bin_2d_newtoff.cpp index 0aa5202da8..d07c36adef 100644 --- a/src/nstencil_half_ghost_bin_2d_newtoff.cpp +++ b/src/nstencil_half_ghost_bin_2d_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_ghost_bin_3d_newtoff.cpp b/src/nstencil_half_ghost_bin_3d_newtoff.cpp index 95016108e4..f5a7fd6ec3 100644 --- a/src/nstencil_half_ghost_bin_3d_newtoff.cpp +++ b/src/nstencil_half_ghost_bin_3d_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_multi_2d_newtoff.cpp b/src/nstencil_half_multi_2d_newtoff.cpp index 9b6ea08862..bbc8ecf0a3 100644 --- a/src/nstencil_half_multi_2d_newtoff.cpp +++ b/src/nstencil_half_multi_2d_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_multi_2d_newton.cpp b/src/nstencil_half_multi_2d_newton.cpp index 21a082bca0..af0416c059 100644 --- a/src/nstencil_half_multi_2d_newton.cpp +++ b/src/nstencil_half_multi_2d_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_multi_2d_newton_tri.cpp b/src/nstencil_half_multi_2d_newton_tri.cpp index ad12a6934d..88de51307c 100644 --- a/src/nstencil_half_multi_2d_newton_tri.cpp +++ b/src/nstencil_half_multi_2d_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_multi_3d_newtoff.cpp b/src/nstencil_half_multi_3d_newtoff.cpp index 533ba21c3a..b311a797ff 100644 --- a/src/nstencil_half_multi_3d_newtoff.cpp +++ b/src/nstencil_half_multi_3d_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_multi_3d_newton.cpp b/src/nstencil_half_multi_3d_newton.cpp index 2ac1bb0b4d..7ed171f469 100644 --- a/src/nstencil_half_multi_3d_newton.cpp +++ b/src/nstencil_half_multi_3d_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_multi_3d_newton_tri.cpp b/src/nstencil_half_multi_3d_newton_tri.cpp index 8f4c3005bf..4d6d6b9894 100644 --- a/src/nstencil_half_multi_3d_newton_tri.cpp +++ b/src/nstencil_half_multi_3d_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo.cpp b/src/ntopo.cpp index 78b7cca1b0..17ab535011 100644 --- a/src/ntopo.cpp +++ b/src/ntopo.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_angle_all.cpp b/src/ntopo_angle_all.cpp index b7811052df..1daadba873 100644 --- a/src/ntopo_angle_all.cpp +++ b/src/ntopo_angle_all.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_angle_partial.cpp b/src/ntopo_angle_partial.cpp index 543658f19f..5677f5336a 100644 --- a/src/ntopo_angle_partial.cpp +++ b/src/ntopo_angle_partial.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_angle_template.cpp b/src/ntopo_angle_template.cpp index ad09979a7a..cde74620d7 100644 --- a/src/ntopo_angle_template.cpp +++ b/src/ntopo_angle_template.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_bond_all.cpp b/src/ntopo_bond_all.cpp index 578f98ec81..05906bc40d 100644 --- a/src/ntopo_bond_all.cpp +++ b/src/ntopo_bond_all.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_bond_partial.cpp b/src/ntopo_bond_partial.cpp index 8d077106db..cbb0842684 100644 --- a/src/ntopo_bond_partial.cpp +++ b/src/ntopo_bond_partial.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_bond_template.cpp b/src/ntopo_bond_template.cpp index 887ac3aa81..1ead3861be 100644 --- a/src/ntopo_bond_template.cpp +++ b/src/ntopo_bond_template.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_dihedral_all.cpp b/src/ntopo_dihedral_all.cpp index b77e0cc33f..4dbf9e5a98 100644 --- a/src/ntopo_dihedral_all.cpp +++ b/src/ntopo_dihedral_all.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_dihedral_partial.cpp b/src/ntopo_dihedral_partial.cpp index 980f073b67..acd3c29c86 100644 --- a/src/ntopo_dihedral_partial.cpp +++ b/src/ntopo_dihedral_partial.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_dihedral_template.cpp b/src/ntopo_dihedral_template.cpp index 5c6f3d333f..5847c758d5 100644 --- a/src/ntopo_dihedral_template.cpp +++ b/src/ntopo_dihedral_template.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_improper_all.cpp b/src/ntopo_improper_all.cpp index 936ed279d7..6bb879368e 100644 --- a/src/ntopo_improper_all.cpp +++ b/src/ntopo_improper_all.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_improper_partial.cpp b/src/ntopo_improper_partial.cpp index 911e968326..d06250726a 100644 --- a/src/ntopo_improper_partial.cpp +++ b/src/ntopo_improper_partial.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/ntopo_improper_template.cpp b/src/ntopo_improper_template.cpp index 68cbebd40e..702c1d1fe1 100644 --- a/src/ntopo_improper_template.cpp +++ b/src/ntopo_improper_template.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/output.cpp b/src/output.cpp index 6f11079a75..9cca06f7d8 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair.cpp b/src/pair.cpp index 42ec13374b..ea2a0df7a2 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_beck.cpp b/src/pair_beck.cpp index a6e63fc4ec..4c02250532 100644 --- a/src/pair_beck.cpp +++ b/src/pair_beck.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_born.cpp b/src/pair_born.cpp index 20b0798a43..cc9a73ac4f 100644 --- a/src/pair_born.cpp +++ b/src/pair_born.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_born_coul_dsf.cpp b/src/pair_born_coul_dsf.cpp index 7c8961e34c..afb5ffc402 100644 --- a/src/pair_born_coul_dsf.cpp +++ b/src/pair_born_coul_dsf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_born_coul_wolf.cpp b/src/pair_born_coul_wolf.cpp index fc8e1221e9..46f370b382 100644 --- a/src/pair_born_coul_wolf.cpp +++ b/src/pair_born_coul_wolf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index 989c341add..8b7347cac4 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index bc95dfb6ab..c91fcc2eff 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index 629d39a9c5..38938309c6 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_coul_cut_global.cpp b/src/pair_coul_cut_global.cpp index fa3d394092..a8dd5f0107 100644 --- a/src/pair_coul_cut_global.cpp +++ b/src/pair_coul_cut_global.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp index 4b76c3844c..6587c10b09 100644 --- a/src/pair_coul_debye.cpp +++ b/src/pair_coul_debye.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index 20bae21594..8ec09b3e9c 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp index 87bcd45736..a0aecf5c4b 100644 --- a/src/pair_coul_streitz.cpp +++ b/src/pair_coul_streitz.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp index 4466651237..ad809ce0a7 100644 --- a/src/pair_coul_wolf.cpp +++ b/src/pair_coul_wolf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp index 8b3a5a80fc..c03a95ff46 100644 --- a/src/pair_deprecated.cpp +++ b/src/pair_deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp index e0a1510fc0..69c775c341 100644 --- a/src/pair_dpd.cpp +++ b/src/pair_dpd.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_dpd_tstat.cpp b/src/pair_dpd_tstat.cpp index 8499fb57aa..c9e6126a2e 100644 --- a/src/pair_dpd_tstat.cpp +++ b/src/pair_dpd_tstat.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_gauss.cpp b/src/pair_gauss.cpp index 380f2a1965..69b6eb464b 100644 --- a/src/pair_gauss.cpp +++ b/src/pair_gauss.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index c96859a6a5..3bd9a4f803 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp index 814b3b2f20..00ae8215a8 100644 --- a/src/pair_hybrid_overlay.cpp +++ b/src/pair_hybrid_overlay.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp index b74515b083..68c0463815 100644 --- a/src/pair_hybrid_scaled.cpp +++ b/src/pair_hybrid_scaled.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index 92cbb47440..5200615871 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp index c5f1f5b257..bbf3ea668a 100644 --- a/src/pair_lj_cubic.cpp +++ b/src/pair_lj_cubic.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index 32ac15da79..7681f4e959 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index 9ed84bd1a4..3ebd3aa944 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_cut_coul_debye.cpp b/src/pair_lj_cut_coul_debye.cpp index 84832408cf..9c001399fd 100644 --- a/src/pair_lj_cut_coul_debye.cpp +++ b/src/pair_lj_cut_coul_debye.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp index 3382ca1986..1385e31218 100644 --- a/src/pair_lj_cut_coul_dsf.cpp +++ b/src/pair_lj_cut_coul_dsf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp index f75422b684..8bb85b4098 100644 --- a/src/pair_lj_cut_coul_wolf.cpp +++ b/src/pair_lj_cut_coul_wolf.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index bc6ef98785..a6c2ee3280 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp index 09d6f57dcf..28797a7780 100644 --- a/src/pair_lj_gromacs.cpp +++ b/src/pair_lj_gromacs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp index 3f047d2334..d351694a1d 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index 2f6bba80b5..bea3166a58 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp index f45dbaa6bc..5a10e75c71 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 54c0f2612d..0e68506e14 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp index 503ed60d1b..858ecea722 100644 --- a/src/pair_mie_cut.cpp +++ b/src/pair_mie_cut.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index e6d924dab6..5408ace248 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index 0118d60494..673f7618f0 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 3c9b51e3f2..f52153324f 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp index 8decaa42a7..fd5ff3698b 100644 --- a/src/pair_ufm.cpp +++ b/src/pair_ufm.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp index a24b7faecb..d427cc5555 100644 --- a/src/pair_yukawa.cpp +++ b/src/pair_yukawa.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp index 80b623ff35..cb11601248 100644 --- a/src/pair_zbl.cpp +++ b/src/pair_zbl.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp index a4e8eeb76a..553afc0d27 100644 --- a/src/pair_zero.cpp +++ b/src/pair_zero.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/potential_file_reader.cpp b/src/potential_file_reader.cpp index 3d357771c7..339c389df7 100644 --- a/src/potential_file_reader.cpp +++ b/src/potential_file_reader.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/procmap.cpp b/src/procmap.cpp index 03a605c0d9..28d0053f12 100644 --- a/src/procmap.cpp +++ b/src/procmap.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/random_mars.cpp b/src/random_mars.cpp index 78c6f93ba4..82caabfe0a 100644 --- a/src/random_mars.cpp +++ b/src/random_mars.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/random_park.cpp b/src/random_park.cpp index 551e4cd6ca..1dc3217934 100644 --- a/src/random_park.cpp +++ b/src/random_park.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/rcb.cpp b/src/rcb.cpp index 6f123656a3..1279255498 100644 --- a/src/rcb.cpp +++ b/src/rcb.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/read_data.cpp b/src/read_data.cpp index babb8d08f6..90e8a3cfda 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 14943a60e1..a3599381c0 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 7edc0bc006..0e90803f01 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/reader.cpp b/src/reader.cpp index ae6f7f5329..7d0e014c66 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/reader_native.cpp b/src/reader_native.cpp index 7c8bd9c3a8..c5f242e4a5 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index b144857879..ca6ff27861 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/region.cpp b/src/region.cpp index c442463d4f..6b0e33ed96 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/region_block.cpp b/src/region_block.cpp index 4e433f424a..58058827d4 100644 --- a/src/region_block.cpp +++ b/src/region_block.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/region_cone.cpp b/src/region_cone.cpp index de3f8b254b..934dbfffa7 100644 --- a/src/region_cone.cpp +++ b/src/region_cone.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp index 2092a03b79..753f1a270e 100644 --- a/src/region_cylinder.cpp +++ b/src/region_cylinder.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/region_deprecated.cpp b/src/region_deprecated.cpp index 93b89f0849..d3bef2a375 100644 --- a/src/region_deprecated.cpp +++ b/src/region_deprecated.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp index ad67dd1fe5..178d6da113 100644 --- a/src/region_intersect.cpp +++ b/src/region_intersect.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/region_plane.cpp b/src/region_plane.cpp index af74a51572..22fd0e5cbb 100644 --- a/src/region_plane.cpp +++ b/src/region_plane.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/region_prism.cpp b/src/region_prism.cpp index 51c67c706c..f30993ee74 100644 --- a/src/region_prism.cpp +++ b/src/region_prism.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp index 3a5a51834b..fa9ccfb08d 100644 --- a/src/region_sphere.cpp +++ b/src/region_sphere.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/region_union.cpp b/src/region_union.cpp index 144bc4828c..f90597382a 100644 --- a/src/region_union.cpp +++ b/src/region_union.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/replicate.cpp b/src/replicate.cpp index 6a56feb906..2bc61eee0b 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/rerun.cpp b/src/rerun.cpp index 9571724e2d..a1b3e82bdd 100644 --- a/src/rerun.cpp +++ b/src/rerun.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/reset_atom_ids.cpp b/src/reset_atom_ids.cpp index cc9a05d11e..5f1a158df7 100644 --- a/src/reset_atom_ids.cpp +++ b/src/reset_atom_ids.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/reset_mol_ids.cpp b/src/reset_mol_ids.cpp index 9501c19861..9483fd1870 100644 --- a/src/reset_mol_ids.cpp +++ b/src/reset_mol_ids.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/respa.cpp b/src/respa.cpp index aebee0f6eb..124c6df74c 100644 --- a/src/respa.cpp +++ b/src/respa.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/run.cpp b/src/run.cpp index 1534d506d6..8b0c5ff680 100644 --- a/src/run.cpp +++ b/src/run.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/set.cpp b/src/set.cpp index c36df7f1c7..965bc8e929 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/special.cpp b/src/special.cpp index 2d90f377a2..7056553ff1 100644 --- a/src/special.cpp +++ b/src/special.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/table_file_reader.cpp b/src/table_file_reader.cpp index 69f382f1e5..42772bb204 100644 --- a/src/table_file_reader.cpp +++ b/src/table_file_reader.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index 291d4348ea..6f57de91cc 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/thermo.cpp b/src/thermo.cpp index 2229b2efbd..7f1c71fc77 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/timer.cpp b/src/timer.cpp index 79fb63e7b5..2fce2685d2 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp index 38cdfa73fb..84d3cd58ac 100644 --- a/src/tokenizer.cpp +++ b/src/tokenizer.cpp @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/universe.cpp b/src/universe.cpp index 6dac83745c..5276913fbc 100644 --- a/src/universe.cpp +++ b/src/universe.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/update.cpp b/src/update.cpp index 1f78e48bb3..ee9b38ee59 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/utils.cpp b/src/utils.cpp index edb9e0e4da..e6ade0dc1a 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/variable.cpp b/src/variable.cpp index 52b6ec35b9..8f6821c369 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/velocity.cpp b/src/velocity.cpp index 44d1556676..2b69a957d5 100644 --- a/src/velocity.cpp +++ b/src/velocity.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/verlet.cpp b/src/verlet.cpp index 8d744275d2..4856d982b3 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp index b0c547a7d6..2e0209e461 100644 --- a/src/write_coeff.cpp +++ b/src/write_coeff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/write_data.cpp b/src/write_data.cpp index 3db35190b5..d52c4011c0 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/write_dump.cpp b/src/write_dump.cpp index 85d73005ce..5c4fd1a6f7 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/write_restart.cpp b/src/write_restart.cpp index 45a0267d19..44e0864e99 100644 --- a/src/write_restart.cpp +++ b/src/write_restart.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories From fdd811a43b5d65ebcc8bb1bf5bfcf3e0f197b16a Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 11 May 2021 21:22:29 -0400 Subject: [PATCH 011/125] Update remaining variable names after refactor --- python/lammps/core.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 6761f9502c..1e8f739943 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -911,14 +911,14 @@ class lammps(object): else: return None if ctype == LMP_TYPE_SCALAR: - if style == LMP_STYLE_GLOBAL: + if cstyle == LMP_STYLE_GLOBAL: self.lib.lammps_extract_compute.restype = POINTER(c_double) with ExceptionCheck(self): ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype) return ptr[0] - elif style == LMP_STYLE_ATOM: + elif cstyle == LMP_STYLE_ATOM: return None - elif style == LMP_STYLE_LOCAL: + elif cstyle == LMP_STYLE_LOCAL: self.lib.lammps_extract_compute.restype = POINTER(c_int) with ExceptionCheck(self): ptr = self.lib.lammps_extract_compute(self.lmp,cid,cstyle,ctype) From 1ea46cad0efa2cb2ae096f6c66b77fcf659d4fcc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 May 2021 21:46:16 -0400 Subject: [PATCH 012/125] use PRNGSIZE constant consistently --- src/fix_temp_csvr.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp index 2d04243a11..77ff784e64 100644 --- a/src/fix_temp_csvr.cpp +++ b/src/fix_temp_csvr.cpp @@ -39,6 +39,7 @@ using namespace FixConst; enum{NOBIAS,BIAS}; enum{CONSTANT,EQUAL}; +static constexpr int PRNGSIZE = 98+2+3; /* ---------------------------------------------------------------------- */ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) : @@ -330,7 +331,6 @@ double FixTempCSVR::compute_scalar() void FixTempCSVR::write_restart(FILE *fp) { - const int PRNGSIZE = 98+2+3; int nsize = PRNGSIZE*comm->nprocs+2; // pRNG state per proc + nprocs + energy double *list = nullptr; if (comm->me == 0) { @@ -363,7 +363,7 @@ void FixTempCSVR::restart(char *buf) if (nprocs != comm->nprocs) { if (comm->me == 0) error->warning(FLERR,"Different number of procs. Cannot restore RNG state."); - } else random->set_state(list+2+comm->me*103); + } else random->set_state(list+2+comm->me*PRNGSIZE); } /* ---------------------------------------------------------------------- From 68160e3f22b6f252e90fc04e8f5d8afd50e6076a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 May 2021 21:50:52 -0400 Subject: [PATCH 013/125] switch to 100 chars columnwidth and apply clang-format to a few .cpp files --- src/.clang-format | 2 +- src/main.cpp | 39 +- src/tabular_function.cpp | 5 +- src/utils.cpp | 1220 +++++++++++++++++++------------------- 4 files changed, 642 insertions(+), 624 deletions(-) diff --git a/src/.clang-format b/src/.clang-format index 6c4e83a112..d5bb8c37a3 100644 --- a/src/.clang-format +++ b/src/.clang-format @@ -16,7 +16,7 @@ BraceWrapping: BreakBeforeBraces: Custom BreakConstructorInitializers: AfterColon BreakInheritanceList: AfterColon -ColumnLimit: 80 +ColumnLimit: 100 IndentCaseLabels: true IndentWidth: 2 NamespaceIndentation: Inner diff --git a/src/main.cpp b/src/main.cpp index a5ce79cd42..1e1540241f 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -13,19 +12,17 @@ ------------------------------------------------------------------------- */ #include "lammps.h" + #include "input.h" - -#include -#include - -#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE) -#include -#endif - #if defined(LAMMPS_EXCEPTIONS) #include "exceptions.h" #endif +#include +#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE) +#include +#endif + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -34,11 +31,11 @@ using namespace LAMMPS_NS; int main(int argc, char **argv) { - MPI_Init(&argc,&argv); + MPI_Init(&argc, &argv); -// enable trapping selected floating point exceptions. -// this uses GNU extensions and is only tested on Linux -// therefore we make it depend on -D_GNU_SOURCE, too. + // enable trapping selected floating point exceptions. + // this uses GNU extensions and is only tested on Linux + // therefore we make it depend on -D_GNU_SOURCE, too. #if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE) fesetenv(FE_NOMASK_ENV); @@ -50,27 +47,27 @@ int main(int argc, char **argv) #ifdef LAMMPS_EXCEPTIONS try { - LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD); + LAMMPS *lammps = new LAMMPS(argc, argv, MPI_COMM_WORLD); lammps->input->file(); delete lammps; - } catch(LAMMPSAbortException &ae) { + } catch (LAMMPSAbortException &ae) { MPI_Abort(ae.universe, 1); - } catch(LAMMPSException &e) { + } catch (LAMMPSException &e) { MPI_Barrier(MPI_COMM_WORLD); MPI_Finalize(); exit(1); - } catch(fmt::format_error &fe) { - fprintf(stderr,"fmt::format_error: %s\n", fe.what()); + } catch (fmt::format_error &fe) { + fprintf(stderr, "fmt::format_error: %s\n", fe.what()); MPI_Abort(MPI_COMM_WORLD, 1); exit(1); } #else try { - LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD); + LAMMPS *lammps = new LAMMPS(argc, argv, MPI_COMM_WORLD); lammps->input->file(); delete lammps; - } catch(fmt::format_error &fe) { - fprintf(stderr,"fmt::format_error: %s\n", fe.what()); + } catch (fmt::format_error &fe) { + fprintf(stderr, "fmt::format_error: %s\n", fe.what()); MPI_Abort(MPI_COMM_WORLD, 1); exit(1); } diff --git a/src/tabular_function.cpp b/src/tabular_function.cpp index b29aa3e8a6..15d1f9d329 100644 --- a/src/tabular_function.cpp +++ b/src/tabular_function.cpp @@ -19,9 +19,8 @@ using namespace LAMMPS_NS; TabularFunction::TabularFunction() : - size(0), xmin(0.0), xmax(0.0), xmaxsq(0.0), rdx(0.0), vmax(0.0), - xs(nullptr), ys(nullptr), ys1(nullptr), ys2(nullptr), ys3(nullptr), - ys4(nullptr), ys5(nullptr), ys6(nullptr) + size(0), xmin(0.0), xmax(0.0), xmaxsq(0.0), rdx(0.0), vmax(0.0), xs(nullptr), ys(nullptr), + ys1(nullptr), ys2(nullptr), ys3(nullptr), ys4(nullptr), ys5(nullptr), ys6(nullptr) { } diff --git a/src/utils.cpp b/src/utils.cpp index 13ea7014ed..992f5cec56 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -29,7 +28,7 @@ #include #if defined(__linux__) -#include // for readlink +#include // for readlink #endif /*! \file utils.cpp */ @@ -65,24 +64,22 @@ * '(abc)+' Groups */ -extern "C" -{ - /** Match text against a (simplified) regular expression +extern "C" { +/** Match text against a (simplified) regular expression * (regexp will be compiled automatically). */ - static int re_match(const char *text, const char *pattern); +static int re_match(const char *text, const char *pattern); - /** Match find substring that matches a (simplified) regular expression +/** Match find substring that matches a (simplified) regular expression * (regexp will be compiled automatically). */ - static int re_find(const char *text, const char *pattern, int *matchlen); +static int re_find(const char *text, const char *pattern, int *matchlen); } //////////////////////////////////////////////////////////////////////// // Merge sort support functions -static void do_merge(int *idx, int *buf, int llo, int lhi, int rlo, int rhi, - void *ptr, int (*comp)(int, int, void *)); -static void insertion_sort(int *index, int num, void *ptr, - int (*comp)(int, int, void*)); +static void do_merge(int *idx, int *buf, int llo, int lhi, int rlo, int rhi, void *ptr, + int (*comp)(int, int, void *)); +static void insertion_sort(int *index, int num, void *ptr, int (*comp)(int, int, void *)); //////////////////////////////////////////////////////////////////////// @@ -105,7 +102,7 @@ using namespace LAMMPS_NS; */ bool utils::strmatch(const std::string &text, const std::string &pattern) { - const int pos = re_match(text.c_str(),pattern.c_str()); + const int pos = re_match(text.c_str(), pattern.c_str()); return (pos >= 0); } @@ -117,9 +114,9 @@ bool utils::strmatch(const std::string &text, const std::string &pattern) std::string utils::strfind(const std::string &text, const std::string &pattern) { int matchlen; - const int pos = re_find(text.c_str(),pattern.c_str(),&matchlen); - if ((pos >=0) && (matchlen > 0)) - return text.substr(pos,matchlen); + const int pos = re_find(text.c_str(), pattern.c_str(), &matchlen); + if ((pos >= 0) && (matchlen > 0)) + return text.substr(pos, matchlen); else return ""; } @@ -128,17 +125,16 @@ std::string utils::strfind(const std::string &text, const std::string &pattern) void utils::logmesg(LAMMPS *lmp, const std::string &mesg) { - if (lmp->screen) fputs(mesg.c_str(), lmp->screen); + if (lmp->screen) fputs(mesg.c_str(), lmp->screen); if (lmp->logfile) fputs(mesg.c_str(), lmp->logfile); } -void utils::fmtargs_logmesg(LAMMPS *lmp, fmt::string_view format, - fmt::format_args args) +void utils::fmtargs_logmesg(LAMMPS *lmp, fmt::string_view format, fmt::format_args args) { try { logmesg(lmp, fmt::vformat(format, args)); } catch (fmt::format_error &e) { - logmesg(lmp, std::string(e.what())+"\n"); + logmesg(lmp, std::string(e.what()) + "\n"); } } @@ -158,15 +154,15 @@ std::string utils::getsyserror() */ const char *utils::guesspath(char *buf, int len, FILE *fp) { - memset(buf,0,len); + memset(buf, 0, len); #if defined(__linux__) int fd = fileno(fp); // get pathname from /proc or copy (unknown) - if (readlink(fmt::format("/proc/self/fd/{}",fd).c_str(),buf,len-1) <= 0) - strncpy(buf,"(unknown)",len-1); + if (readlink(fmt::format("/proc/self/fd/{}", fd).c_str(), buf, len - 1) <= 0) + strncpy(buf, "(unknown)", len - 1); #else - strncpy(buf,"(unknown)",len-1); + strncpy(buf, "(unknown)", len - 1); #endif return buf; } @@ -178,7 +174,7 @@ char *utils::fgets_trunc(char *buf, int size, FILE *fp) { constexpr int MAXDUMMY = 256; char dummy[MAXDUMMY]; - char *ptr = fgets(buf,size,fp); + char *ptr = fgets(buf, size, fp); // EOF if (!ptr) return nullptr; @@ -186,22 +182,25 @@ char *utils::fgets_trunc(char *buf, int size, FILE *fp) int n = strlen(buf); // line is shorter than buffer, append newline if needed, - if (n < size-2) { - if (buf[n-1] != '\n') { + if (n < size - 2) { + if (buf[n - 1] != '\n') { buf[n] = '\n'; - buf[n+1] = '\0'; + buf[n + 1] = '\0'; } return buf; // line fits exactly. overwrite last but one character. - } else buf[size-2] = '\n'; + } else + buf[size - 2] = '\n'; // continue reading into dummy buffer until end of line or file do { - ptr = fgets(dummy,MAXDUMMY,fp); - if (ptr) n = strlen(ptr); - else n = 0; - } while (n == MAXDUMMY-1 && ptr[MAXDUMMY-1] != '\n'); + ptr = fgets(dummy, MAXDUMMY, fp); + if (ptr) + n = strlen(ptr); + else + n = 0; + } while (n == MAXDUMMY - 1 && ptr[MAXDUMMY - 1] != '\n'); // return first chunk return buf; @@ -209,17 +208,16 @@ char *utils::fgets_trunc(char *buf, int size, FILE *fp) #define MAXPATHLENBUF 1024 /* like fgets() but aborts with an error or EOF is encountered */ -void utils::sfgets(const char *srcname, int srcline, char *s, int size, - FILE *fp, const char *filename, Error *error) +void utils::sfgets(const char *srcname, int srcline, char *s, int size, FILE *fp, + const char *filename, Error *error) { - char *rv = fgets(s,size,fp); - if (rv == nullptr) { // something went wrong + char *rv = fgets(s, size, fp); + if (rv == nullptr) { // something went wrong char buf[MAXPATHLENBUF]; std::string errmsg; // try to figure out the file name from the file pointer - if (!filename) - filename = guesspath(buf,MAXPATHLENBUF,fp); + if (!filename) filename = guesspath(buf, MAXPATHLENBUF, fp); if (feof(fp)) { errmsg = "Unexpected end of file while reading file '"; @@ -231,24 +229,23 @@ void utils::sfgets(const char *srcname, int srcline, char *s, int size, errmsg += filename; errmsg += "'"; - if (error) error->one(srcname,srcline,errmsg); - if (s) *s = '\0'; // truncate string to empty in case error is null pointer + if (error) error->one(srcname, srcline, errmsg); + if (s) *s = '\0'; // truncate string to empty in case error is null pointer } return; } /* like fread() but aborts with an error or EOF is encountered */ -void utils::sfread(const char *srcname, int srcline, void *s, size_t size, - size_t num, FILE *fp, const char *filename, Error *error) +void utils::sfread(const char *srcname, int srcline, void *s, size_t size, size_t num, FILE *fp, + const char *filename, Error *error) { - size_t rv = fread(s,size,num,fp); - if (rv != num) { // something went wrong + size_t rv = fread(s, size, num, fp); + if (rv != num) { // something went wrong char buf[MAXPATHLENBUF]; std::string errmsg; // try to figure out the file name from the file pointer - if (!filename) - filename = guesspath(buf,MAXPATHLENBUF,fp); + if (!filename) filename = guesspath(buf, MAXPATHLENBUF, fp); if (feof(fp)) { errmsg = "Unexpected end of file while reading file '"; @@ -260,7 +257,7 @@ void utils::sfread(const char *srcname, int srcline, void *s, size_t size, errmsg += filename; errmsg += "'"; - if (error) error->one(srcname,srcline,errmsg); + if (error) error->one(srcname, srcline, errmsg); } return; } @@ -268,8 +265,7 @@ void utils::sfread(const char *srcname, int srcline, void *s, size_t size, /* ------------------------------------------------------------------ */ /* read N lines and broadcast */ -int utils::read_lines_from_file(FILE *fp, int nlines, int nmax, - char *buffer, int me, MPI_Comm comm) +int utils::read_lines_from_file(FILE *fp, int nlines, int nmax, char *buffer, int me, MPI_Comm comm) { char *ptr = buffer; *ptr = '\0'; @@ -277,8 +273,8 @@ int utils::read_lines_from_file(FILE *fp, int nlines, int nmax, if (me == 0) { if (fp) { for (int i = 0; i < nlines; i++) { - ptr = fgets_trunc(ptr,nmax,fp); - if (!ptr) break; // EOF? + ptr = fgets_trunc(ptr, nmax, fp); + if (!ptr) break; // EOF? // advance ptr to end of string ptr += strlen(ptr); // ensure buffer is null terminated. null char is start of next line. @@ -288,23 +284,22 @@ int utils::read_lines_from_file(FILE *fp, int nlines, int nmax, } int n = strlen(buffer); - MPI_Bcast(&n,1,MPI_INT,0,comm); + MPI_Bcast(&n, 1, MPI_INT, 0, comm); if (n == 0) return 1; - MPI_Bcast(buffer,n+1,MPI_CHAR,0,comm); + MPI_Bcast(buffer, n + 1, MPI_CHAR, 0, comm); return 0; } /* ------------------------------------------------------------------ */ -std::string utils::check_packages_for_style(const std::string &style, - const std::string &name, +std::string utils::check_packages_for_style(const std::string &style, const std::string &name, LAMMPS *lmp) { std::string errmsg = "Unrecognized " + style + " style '" + name + "'"; - const char *pkg = lmp->match_style(style.c_str(),name.c_str()); + const char *pkg = lmp->match_style(style.c_str(), name.c_str()); if (pkg) { - errmsg += fmt::format(" is part of the {} package",pkg); + errmsg += fmt::format(" is part of the {} package", pkg); if (lmp->is_installed_pkg(pkg)) errmsg += ", but seems to be missing because of a dependency"; else @@ -313,26 +308,24 @@ std::string utils::check_packages_for_style(const std::string &style, return errmsg; } - /* ---------------------------------------------------------------------- read a floating point value from a string generate an error if not a legitimate floating point value called by various commands to check validity of their arguments ------------------------------------------------------------------------- */ -double utils::numeric(const char *file, int line, const char *str, - bool do_abort, LAMMPS *lmp) +double utils::numeric(const char *file, int line, const char *str, bool do_abort, LAMMPS *lmp) { int n = 0; if (str) n = strlen(str); if (n == 0) { const char msg[] = "Expected floating point parameter instead of" - " NULL or empty string in input script or data file"; + " NULL or empty string in input script or data file"; if (do_abort) - lmp->error->one(file,line,msg); + lmp->error->one(file, line, msg); else - lmp->error->all(file,line,msg); + lmp->error->all(file, line, msg); } std::string buf(str); @@ -342,9 +335,9 @@ double utils::numeric(const char *file, int line, const char *str, std::string msg("Expected floating point parameter instead of '"); msg += buf + "' in input script or data file"; if (do_abort) - lmp->error->one(file,line,msg); + lmp->error->one(file, line, msg); else - lmp->error->all(file,line,msg); + lmp->error->all(file, line, msg); } return atof(buf.c_str()); @@ -356,19 +349,18 @@ double utils::numeric(const char *file, int line, const char *str, called by various commands to check validity of their arguments ------------------------------------------------------------------------- */ -int utils::inumeric(const char *file, int line, const char *str, - bool do_abort, LAMMPS *lmp) +int utils::inumeric(const char *file, int line, const char *str, bool do_abort, LAMMPS *lmp) { int n = 0; if (str) n = strlen(str); if (n == 0) { const char msg[] = "Expected integer parameter instead of" - " NULL or empty string in input script or data file"; + " NULL or empty string in input script or data file"; if (do_abort) - lmp->error->one(file,line,msg); + lmp->error->one(file, line, msg); else - lmp->error->all(file,line,msg); + lmp->error->all(file, line, msg); } std::string buf(str); @@ -378,9 +370,9 @@ int utils::inumeric(const char *file, int line, const char *str, std::string msg("Expected integer parameter instead of '"); msg += buf + "' in input script or data file"; if (do_abort) - lmp->error->one(file,line,msg); + lmp->error->one(file, line, msg); else - lmp->error->all(file,line,msg); + lmp->error->all(file, line, msg); } return atoi(buf.c_str()); @@ -392,19 +384,18 @@ int utils::inumeric(const char *file, int line, const char *str, called by various commands to check validity of their arguments ------------------------------------------------------------------------- */ -bigint utils::bnumeric(const char *file, int line, const char *str, - bool do_abort, LAMMPS *lmp) +bigint utils::bnumeric(const char *file, int line, const char *str, bool do_abort, LAMMPS *lmp) { int n = 0; if (str) n = strlen(str); if (n == 0) { const char msg[] = "Expected integer parameter instead of" - " NULL or empty string in input script or data file"; + " NULL or empty string in input script or data file"; if (do_abort) - lmp->error->one(file,line,msg); + lmp->error->one(file, line, msg); else - lmp->error->all(file,line,msg); + lmp->error->all(file, line, msg); } std::string buf(str); @@ -414,9 +405,9 @@ bigint utils::bnumeric(const char *file, int line, const char *str, std::string msg("Expected integer parameter instead of '"); msg += buf + "' in input script or data file"; if (do_abort) - lmp->error->one(file,line,msg); + lmp->error->one(file, line, msg); else - lmp->error->all(file,line,msg); + lmp->error->all(file, line, msg); } return ATOBIGINT(buf.c_str()); @@ -428,19 +419,18 @@ bigint utils::bnumeric(const char *file, int line, const char *str, called by various commands to check validity of their arguments ------------------------------------------------------------------------- */ -tagint utils::tnumeric(const char *file, int line, const char *str, - bool do_abort, LAMMPS *lmp) +tagint utils::tnumeric(const char *file, int line, const char *str, bool do_abort, LAMMPS *lmp) { int n = 0; if (str) n = strlen(str); if (n == 0) { const char msg[] = "Expected integer parameter instead of" - " NULL or empty string in input script or data file"; + " NULL or empty string in input script or data file"; if (do_abort) - lmp->error->one(file,line,msg); + lmp->error->one(file, line, msg); else - lmp->error->all(file,line,msg); + lmp->error->all(file, line, msg); } std::string buf(str); @@ -450,9 +440,9 @@ tagint utils::tnumeric(const char *file, int line, const char *str, std::string msg("Expected integer parameter instead of '"); msg += buf + "' in input script or data file"; if (do_abort) - lmp->error->one(file,line,msg); + lmp->error->one(file, line, msg); else - lmp->error->all(file,line,msg); + lmp->error->all(file, line, msg); } return ATOTAGINT(buf.c_str()); @@ -461,7 +451,8 @@ tagint utils::tnumeric(const char *file, int line, const char *str, /* ---------------------------------------------------------------------- compute bounds implied by numeric str with a possible wildcard asterisk ------------------------------------------------------------------------- */ -template +// clang-format off +template void utils::bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error) { @@ -470,40 +461,40 @@ void utils::bounds(const char *file, int line, const std::string &str, // check for illegal charcters size_t found = str.find_first_not_of("*-0123456789"); if (found != std::string::npos) { - if (error) error->all(file,line,fmt::format("Invalid range string: {}",str)); + if (error) error->all(file, line, fmt::format("Invalid range string: {}", str)); return; } found = str.find_first_of("*"); if (found == std::string::npos) { // contains no '*' - nlo = nhi = strtol(str.c_str(),nullptr,10); - } else if (str.size() == 1) { // is only '*' + nlo = nhi = strtol(str.c_str(), nullptr, 10); + } else if (str.size() == 1) { // is only '*' nlo = nmin; nhi = nmax; - } else if (found == 0) { // is '*j' + } else if (found == 0) { // is '*j' nlo = nmin; - nhi = strtol(str.substr(1).c_str(),nullptr,10); - } else if (str.size() == found+1) { // is 'i*' - nlo = strtol(str.c_str(),nullptr,10); + nhi = strtol(str.substr(1).c_str(), nullptr, 10); + } else if (str.size() == found + 1) { // is 'i*' + nlo = strtol(str.c_str(), nullptr, 10); nhi = nmax; - } else { // is 'i*j' - nlo = strtol(str.c_str(),nullptr,10); - nhi = strtol(str.substr(found+1).c_str(),nullptr,10); + } else { // is 'i*j' + nlo = strtol(str.c_str(), nullptr, 10); + nhi = strtol(str.substr(found + 1).c_str(), nullptr, 10); } if (error) { - if ((nlo <= 0) || (nhi <=0)) - error->all(file,line,fmt::format("Invalid range string: {}",str)); + if ((nlo <= 0) || (nhi <= 0)) + error->all(file, line, fmt::format("Invalid range string: {}", str)); if (nlo < nmin) - error->all(file,line,fmt::format("Numeric index {} is out of bounds " - "({}-{})",nlo,nmin,nmax)); + error->all(file, line, fmt::format("Numeric index {} is out of bounds " + "({}-{})", nlo, nmin, nmax)); else if (nhi > nmax) - error->all(file,line,fmt::format("Numeric index {} is out of bounds " - "({}-{})",nhi,nmin,nmax)); + error->all(file, line, fmt::format("Numeric index {} is out of bounds " + "({}-{})", nhi, nmin, nmax)); else if (nlo > nhi) - error->all(file,line,fmt::format("Numeric index {} is out of bounds " - "({}-{})",nlo,nmin,nhi)); + error->all(file, line, fmt::format("Numeric index {} is out of bounds " + "({}-{})", nlo, nmin, nhi)); } } @@ -513,19 +504,20 @@ template void utils::bounds<>(const char *, int, const std::string &, bigint, bigint, long &, long &, Error *); template void utils::bounds<>(const char *, int, const std::string &, bigint, bigint, long long &, long long &, Error *); +// clang-format on /* ------------------------------------------------------------------------- Expand list of arguments in arg to earg if arg contains wildcards ------------------------------------------------------------------------- */ -int utils::expand_args(const char *file, int line, int narg, char **arg, - int mode, char **&earg, LAMMPS *lmp) +int utils::expand_args(const char *file, int line, int narg, char **arg, int mode, char **&earg, + LAMMPS *lmp) { int iarg; char *ptr = nullptr; for (iarg = 0; iarg < narg; iarg++) { - ptr = strchr(arg[iarg],'*'); + ptr = strchr(arg[iarg], '*'); if (ptr) break; } @@ -536,8 +528,8 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, // maxarg should always end up equal to newarg, so caller can free earg - int maxarg = narg-iarg; - earg = (char **) lmp->memory->smalloc(maxarg*sizeof(char *),"input:earg"); + int maxarg = narg - iarg; + earg = (char **) lmp->memory->smalloc(maxarg * sizeof(char *), "input:earg"); int newarg = 0, expandflag, nlo, nhi, nmax; std::string id, wc, tail; @@ -549,14 +541,14 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, // only match compute/fix reference with a '*' wildcard // number range in the first pair of square brackets - if (strmatch(word,"^[cf]_\\w+\\[\\d*\\*\\d*\\]")) { + if (strmatch(word, "^[cf]_\\w+\\[\\d*\\*\\d*\\]")) { // split off the compute/fix ID, the wildcard and trailing text size_t first = word.find("["); - size_t second = word.find("]",first+1); - id = word.substr(2,first-2); - wc = word.substr(first+1,second-first-1); - tail = word.substr(second+1); + size_t second = word.find("]", first + 1); + id = word.substr(2, first - 2); + wc = word.substr(first + 1, second - first - 1); + tail = word.substr(second + 1); if (word[0] == 'c') { int icompute = lmp->modify->find_compute(id); @@ -607,18 +599,16 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, if (expandflag) { // expand wild card string to nlo/nhi numbers - utils::bounds(file,line,wc,1,nmax,nlo,nhi,lmp->error); + utils::bounds(file, line, wc, 1, nmax, nlo, nhi, lmp->error); - if (newarg+nhi-nlo+1 > maxarg) { - maxarg += nhi-nlo+1; - earg = (char **) - lmp->memory->srealloc(earg,maxarg*sizeof(char *),"input:earg"); + if (newarg + nhi - nlo + 1 > maxarg) { + maxarg += nhi - nlo + 1; + earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "input:earg"); } for (int index = nlo; index <= nhi; index++) { // assemble and duplicate expanded string - earg[newarg] = utils::strdup(fmt::format("{}_{}[{}]{}",word[0], - id,index,tail)); + earg[newarg] = utils::strdup(fmt::format("{}_{}[{}]{}", word[0], id, index, tail)); newarg++; } @@ -626,8 +616,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, // no expansion: duplicate original string if (newarg == maxarg) { maxarg++; - earg = (char **) - lmp->memory->srealloc(earg,maxarg*sizeof(char *),"input:earg"); + earg = (char **) lmp->memory->srealloc(earg, maxarg * sizeof(char *), "input:earg"); } earg[newarg] = utils::strdup(word); newarg++; @@ -648,8 +637,8 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, char *utils::strdup(const std::string &text) { - char *tmp = new char[text.size()+1]; - strcpy(tmp,text.c_str()); + char *tmp = new char[text.size() + 1]; + strcpy(tmp, text.c_str()); return tmp; } @@ -659,12 +648,12 @@ char *utils::strdup(const std::string &text) std::string utils::trim(const std::string &line) { - int beg = re_match(line.c_str(),"\\S+"); - int end = re_match(line.c_str(),"\\s+$"); + int beg = re_match(line.c_str(), "\\S+"); + int end = re_match(line.c_str(), "\\s+$"); if (beg < 0) beg = 0; if (end < 0) end = line.size(); - return line.substr(beg,end-beg); + return line.substr(beg, end - beg); } /* ---------------------------------------------------------------------- @@ -674,9 +663,7 @@ std::string utils::trim(const std::string &line) std::string utils::trim_comment(const std::string &line) { auto end = line.find_first_of("#"); - if (end != std::string::npos) { - return line.substr(0, end); - } + if (end != std::string::npos) { return line.substr(0, end); } return std::string(line); } @@ -686,101 +673,75 @@ std::string utils::trim_comment(const std::string &line) std::string utils::utf8_subst(const std::string &line) { - const unsigned char * const in = (const unsigned char *)line.c_str(); + const unsigned char *const in = (const unsigned char *) line.c_str(); const int len = line.size(); std::string out; - for (int i=0; i < len; ++i) { + for (int i = 0; i < len; ++i) { // UTF-8 2-byte character if ((in[i] & 0xe0U) == 0xc0U) { - if ((i+1) < len) { + if ((i + 1) < len) { // NON-BREAKING SPACE (U+00A0) - if ((in[i] == 0xc2U) && (in[i+1] == 0xa0U)) - out += ' ', ++i; + if ((in[i] == 0xc2U) && (in[i + 1] == 0xa0U)) out += ' ', ++i; // MODIFIER LETTER PLUS SIGN (U+02D6) - if ((in[i] == 0xcbU) && (in[i+1] == 0x96U)) - out += '+', ++i; + if ((in[i] == 0xcbU) && (in[i + 1] == 0x96U)) out += '+', ++i; // MODIFIER LETTER MINUS SIGN (U+02D7) - if ((in[i] == 0xcbU) && (in[i+1] == 0x97U)) - out += '-', ++i; + if ((in[i] == 0xcbU) && (in[i + 1] == 0x97U)) out += '-', ++i; } - // UTF-8 3-byte character + // UTF-8 3-byte character } else if ((in[i] & 0xf0U) == 0xe0U) { - if ((i+2) < len) { + if ((i + 2) < len) { // EN QUAD (U+2000) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x80U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x80U)) out += ' ', i += 2; // EM QUAD (U+2001) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x81U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x81U)) out += ' ', i += 2; // EN SPACE (U+2002) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x82U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x82U)) out += ' ', i += 2; // EM SPACE (U+2003) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x83U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x83U)) out += ' ', i += 2; // THREE-PER-EM SPACE (U+2004) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x84U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x84U)) out += ' ', i += 2; // FOUR-PER-EM SPACE (U+2005) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x85U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x85U)) out += ' ', i += 2; // SIX-PER-EM SPACE (U+2006) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x86U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x86U)) out += ' ', i += 2; // FIGURE SPACE (U+2007) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x87U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x87U)) out += ' ', i += 2; // PUNCTUATION SPACE (U+2008) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x88U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x88U)) out += ' ', i += 2; // THIN SPACE (U+2009) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x89U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x89U)) out += ' ', i += 2; // HAIR SPACE (U+200A) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x8aU)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x8aU)) out += ' ', i += 2; // ZERO WIDTH SPACE (U+200B) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x8bU)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x8bU)) out += ' ', i += 2; // LEFT SINGLE QUOTATION MARK (U+2018) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x98U)) - out += '\'', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x98U)) out += '\'', i += 2; // RIGHT SINGLE QUOTATION MARK (U+2019) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x99U)) - out += '\'', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x99U)) out += '\'', i += 2; // LEFT DOUBLE QUOTATION MARK (U+201C) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x9cU)) - out += '"', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x9cU)) out += '"', i += 2; // RIGHT DOUBLE QUOTATION MARK (U+201D) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0x9dU)) - out += '"', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0x9dU)) out += '"', i += 2; // NARROW NO-BREAK SPACE (U+202F) - if ((in[i] == 0xe2U) && (in[i+1] == 0x80U) && (in[i+2] == 0xafU)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x80U) && (in[i + 2] == 0xafU)) out += ' ', i += 2; // WORD JOINER (U+2060) - if ((in[i] == 0xe2U) && (in[i+1] == 0x81U) && (in[i+2] == 0xa0U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x81U) && (in[i + 2] == 0xa0U)) out += ' ', i += 2; // INVISIBLE SEPARATOR (U+2063) - if ((in[i] == 0xe2U) && (in[i+1] == 0x81U) && (in[i+2] == 0xa3U)) - out += ' ', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x81U) && (in[i + 2] == 0xa3U)) out += ' ', i += 2; // INVISIBLE PLUS (U+2064) - if ((in[i] == 0xe2U) && (in[i+1] == 0x81U) && (in[i+2] == 0xa4U)) - out += '+', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x81U) && (in[i + 2] == 0xa4U)) out += '+', i += 2; // MINUS SIGN (U+2212) - if ((in[i] == 0xe2U) && (in[i+1] == 0x88U) && (in[i+2] == 0x92U)) - out += '-', i += 2; + if ((in[i] == 0xe2U) && (in[i + 1] == 0x88U) && (in[i + 2] == 0x92U)) out += '-', i += 2; // ZERO WIDTH NO-BREAK SPACE (U+FEFF) - if ((in[i] == 0xefU) && (in[i+1] == 0xbbU) && (in[i+2] == 0xbfU)) - out += ' ', i += 2; + if ((in[i] == 0xefU) && (in[i + 1] == 0xbbU) && (in[i + 2] == 0xbfU)) out += ' ', i += 2; } - // UTF-8 4-byte character + // UTF-8 4-byte character } else if ((in[i] & 0xf8U) == 0xf0U) { - if ((i+3) < len) { - ; - } - } else out += in[i]; + if ((i + 3) < len) { ; } + } else + out += in[i]; } return out; } @@ -789,13 +750,14 @@ std::string utils::utf8_subst(const std::string &line) return number of words ------------------------------------------------------------------------- */ -size_t utils::count_words(const char *text) { +size_t utils::count_words(const char *text) +{ size_t count = 0; - const char * buf = text; + const char *buf = text; char c = *buf; while (c) { - if (c == ' ' || c == '\t' || c == '\r' || c == '\n' || c == '\f') { + if (c == ' ' || c == '\t' || c == '\r' || c == '\n' || c == '\f') { c = *++buf; continue; }; @@ -804,9 +766,7 @@ size_t utils::count_words(const char *text) { c = *++buf; while (c) { - if (c == ' ' || c == '\t' || c == '\r' || c == '\n' || c == '\f') { - break; - } + if (c == ' ' || c == '\t' || c == '\r' || c == '\n' || c == '\f') { break; } c = *++buf; } } @@ -818,7 +778,8 @@ size_t utils::count_words(const char *text) { return number of words ------------------------------------------------------------------------- */ -size_t utils::count_words(const std::string &text) { +size_t utils::count_words(const std::string &text) +{ return utils::count_words(text.c_str()); } @@ -826,7 +787,8 @@ size_t utils::count_words(const std::string &text) { Return number of words ------------------------------------------------------------------------- */ -size_t utils::count_words(const std::string &text, const std::string &separators) { +size_t utils::count_words(const std::string &text, const std::string &separators) +{ size_t count = 0; size_t start = text.find_first_not_of(separators); @@ -847,7 +809,8 @@ size_t utils::count_words(const std::string &text, const std::string &separators Trim comment from string and return number of words ------------------------------------------------------------------------- */ -size_t utils::trim_and_count_words(const std::string &text, const std::string &separators) { +size_t utils::trim_and_count_words(const std::string &text, const std::string &separators) +{ return utils::count_words(utils::trim_comment(text), separators); } @@ -866,23 +829,22 @@ std::vector utils::split_words(const std::string &text) while (c) { // leading whitespace - if (c == ' ' || c == '\t' || c == '\r' || c == '\n' || c == '\f') { + if (c == ' ' || c == '\t' || c == '\r' || c == '\n' || c == '\f') { c = *++buf; ++beg; continue; }; len = 0; - // handle escaped/quoted text. - quoted: + // handle escaped/quoted text. + quoted: // handle single quote if (c == '\'') { ++beg; add = 1; c = *++buf; - while (((c != '\'') && (c != '\0')) - || ((c == '\\') && (buf[1] == '\''))) { + while (((c != '\'') && (c != '\0')) || ((c == '\\') && (buf[1] == '\''))) { if ((c == '\\') && (buf[1] == '\'')) { ++buf; ++len; @@ -898,8 +860,7 @@ std::vector utils::split_words(const std::string &text) ++beg; add = 1; c = *++buf; - while (((c != '"') && (c != '\0')) - || ((c == '\\') && (buf[1] == '"'))) { + while (((c != '"') && (c != '\0')) || ((c == '\\') && (buf[1] == '"'))) { if ((c == '\\') && (buf[1] == '"')) { ++buf; ++len; @@ -921,11 +882,10 @@ std::vector utils::split_words(const std::string &text) c = *++buf; ++len; } - if ((c == ' ') || (c == '\t') || (c == '\r') || (c == '\n') - || (c == '\f') || (c == '\0')) { - list.push_back(text.substr(beg,len)); - beg += len + add; - break; + if ((c == ' ') || (c == '\t') || (c == '\r') || (c == '\n') || (c == '\f') || (c == '\0')) { + list.push_back(text.substr(beg, len)); + beg += len + add; + break; } c = *++buf; ++len; @@ -946,10 +906,9 @@ std::vector utils::split_lines(const std::string &text) Return whether string is a valid integer number ------------------------------------------------------------------------- */ -bool utils::is_integer(const std::string &str) { - if (str.empty()) { - return false; - } +bool utils::is_integer(const std::string &str) +{ + if (str.empty()) return false; for (auto c : str) { if (isdigit(c) || c == '-' || c == '+') continue; @@ -962,10 +921,9 @@ bool utils::is_integer(const std::string &str) { Return whether string is a valid floating-point number ------------------------------------------------------------------------- */ -bool utils::is_double(const std::string &str) { - if (str.empty()) { - return false; - } +bool utils::is_double(const std::string &str) +{ + if (str.empty()) return false; for (auto c : str) { if (isdigit(c)) continue; @@ -980,10 +938,9 @@ bool utils::is_double(const std::string &str) { Return whether string is a valid ID string ------------------------------------------------------------------------- */ -bool utils::is_id(const std::string &str) { - if (str.empty()) { - return false; - } +bool utils::is_id(const std::string &str) +{ + if (str.empty()) return false; for (auto c : str) { if (isalnum(c) || (c == '_')) continue; @@ -996,7 +953,8 @@ bool utils::is_id(const std::string &str) { strip off leading part of path, return just the filename ------------------------------------------------------------------------- */ -std::string utils::path_basename(const std::string &path) { +std::string utils::path_basename(const std::string &path) +{ #if defined(_WIN32) size_t start = path.find_last_of("/\\"); #else @@ -1016,7 +974,8 @@ std::string utils::path_basename(const std::string &path) { Return only the leading part of a path, return just the directory ------------------------------------------------------------------------- */ -std::string utils::path_dirname(const std::string &path) { +std::string utils::path_dirname(const std::string &path) +{ #if defined(_WIN32) size_t start = path.find_last_of("/\\"); #else @@ -1025,27 +984,29 @@ std::string utils::path_dirname(const std::string &path) { if (start == std::string::npos) return "."; - return path.substr(0,start); + return path.substr(0, start); } /* ---------------------------------------------------------------------- join two paths ------------------------------------------------------------------------- */ -std::string utils::path_join(const std::string &a, const std::string &b) { - #if defined(_WIN32) - return fmt::format("{}\\{}", a, b); - #else - return fmt::format("{}/{}", a, b); - #endif +std::string utils::path_join(const std::string &a, const std::string &b) +{ +#if defined(_WIN32) + return fmt::format("{}\\{}", a, b); +#else + return fmt::format("{}/{}", a, b); +#endif } /* ---------------------------------------------------------------------- try to open file for reading ------------------------------------------------------------------------- */ -bool utils::file_is_readable(const std::string &path) { - FILE * fp = fopen(path.c_str(), "r"); +bool utils::file_is_readable(const std::string &path) +{ + FILE *fp = fopen(path.c_str(), "r"); if (fp) { fclose(fp); return true; @@ -1064,7 +1025,8 @@ bool utils::file_is_readable(const std::string &path) { #define OS_PATH_VAR_SEP ":" #endif -std::string utils::get_potential_file_path(const std::string &path) { +std::string utils::get_potential_file_path(const std::string &path) +{ std::string filepath = path; std::string filename = utils::path_basename(path); @@ -1075,16 +1037,14 @@ std::string utils::get_potential_file_path(const std::string &path) { const char *var = getenv("LAMMPS_POTENTIALS"); if (var != nullptr) { - Tokenizer dirs(var,OS_PATH_VAR_SEP); + Tokenizer dirs(var, OS_PATH_VAR_SEP); while (dirs.has_next()) { auto pot = utils::path_basename(filepath); auto dir = dirs.next(); filepath = utils::path_join(dir, pot); - if (utils::file_is_readable(filepath)) { - return filepath; - } + if (utils::file_is_readable(filepath)) { return filepath; } } } } @@ -1097,7 +1057,8 @@ std::string utils::get_potential_file_path(const std::string &path) { if it has a DATE field, return the following word ------------------------------------------------------------------------- */ -std::string utils::get_potential_date(const std::string &path, const std::string &potential_name) { +std::string utils::get_potential_date(const std::string &path, const std::string &potential_name) +{ TextFileReader reader(path, potential_name); reader.ignore_comments = false; @@ -1117,7 +1078,8 @@ std::string utils::get_potential_date(const std::string &path, const std::string if it has UNITS field, return following word ------------------------------------------------------------------------- */ -std::string utils::get_potential_units(const std::string &path, const std::string &potential_name) { +std::string utils::get_potential_units(const std::string &path, const std::string &potential_name) +{ TextFileReader reader(path, potential_name); reader.ignore_comments = false; @@ -1137,10 +1099,10 @@ std::string utils::get_potential_units(const std::string &path, const std::strin ------------------------------------------------------------------------- */ int utils::get_supported_conversions(const int property) { - if (property == ENERGY) { + if (property == ENERGY) return METAL2REAL | REAL2METAL; - } - return NOCONVERT; + else + return NOCONVERT; } /* ---------------------------------------------------------------------- @@ -1156,7 +1118,7 @@ double utils::get_conversion_factor(const int property, const int conversion) } else if (conversion == METAL2REAL) { return 23.060549; } else if (conversion == REAL2METAL) { - return 1.0/23.060549; + return 1.0 / 23.060549; } } return 0.0; @@ -1167,8 +1129,7 @@ double utils::get_conversion_factor(const int property, const int conversion) if fails, search in dir specified by env variable LAMMPS_POTENTIALS ------------------------------------------------------------------------- */ -FILE *utils::open_potential(const std::string &name, LAMMPS *lmp, - int *auto_convert) +FILE *utils::open_potential(const std::string &name, LAMMPS *lmp, int *auto_convert) { auto error = lmp->error; auto me = lmp->comm->me; @@ -1177,38 +1138,35 @@ FILE *utils::open_potential(const std::string &name, LAMMPS *lmp, if (!filepath.empty()) { std::string unit_style = lmp->update->unit_style; - std::string date = get_potential_date(filepath, "potential"); - std::string units = get_potential_units(filepath, "potential"); + std::string date = get_potential_date(filepath, "potential"); + std::string units = get_potential_units(filepath, "potential"); if (!date.empty() && (me == 0)) - logmesg(lmp,"Reading potential file {} with DATE: {}\n", name, date); + logmesg(lmp, "Reading potential file {} with DATE: {}\n", name, date); if (auto_convert == nullptr) { if (!units.empty() && (units != unit_style) && (me == 0)) { - error->one(FLERR, "Potential file {} requires {} units " - "but {} units are in use", name, units, - unit_style); + error->one(FLERR, "Potential file {} requires {} units but {} units are in use", name, + units, unit_style); return nullptr; } } else { if (units.empty() || units == unit_style) { *auto_convert = NOCONVERT; } else { - if ((units == "metal") && (unit_style == "real") - && (*auto_convert & METAL2REAL)) { + if ((units == "metal") && (unit_style == "real") && (*auto_convert & METAL2REAL)) { *auto_convert = METAL2REAL; - } else if ((units == "real") && (unit_style == "metal") - && (*auto_convert & REAL2METAL)) { + } else if ((units == "real") && (unit_style == "metal") && (*auto_convert & REAL2METAL)) { *auto_convert = REAL2METAL; } else { - error->one(FLERR, "Potential file {} requires {} units but {} units " - "are in use", name, units, unit_style); + error->one(FLERR, "Potential file {} requires {} units but {} units are in use", name, + units, unit_style); return nullptr; } } if ((*auto_convert != NOCONVERT) && (me == 0)) - error->warning(FLERR, "Converting potential file in {} units to {} " - "units", units, unit_style); + error->warning(FLERR, "Converting potential file in {} units to {} units", units, + unit_style); } return fopen(filepath.c_str(), "r"); } @@ -1242,8 +1200,10 @@ double utils::timespec2seconds(const std::string ×pec) return -1.0; } - if (i == 3) return (vals[0]*60 + vals[1])*60 + vals[2]; - else if (i == 2) return vals[0]*60 + vals[1]; + if (i == 3) + return (vals[0] * 60 + vals[1]) * 60 + vals[2]; + else if (i == 2) + return vals[0] * 60 + vals[1]; return vals[0]; } @@ -1254,24 +1214,36 @@ double utils::timespec2seconds(const std::string ×pec) int utils::date2num(const std::string &date) { std::size_t found = date.find_first_not_of("0123456789 "); - int num = strtol(date.substr(0,found).c_str(),nullptr,10); + int num = strtol(date.substr(0, found).c_str(), nullptr, 10); auto month = date.substr(found); found = month.find_first_of("0123456789 "); - num += strtol(month.substr(found).c_str(),nullptr,10)*10000; + num += strtol(month.substr(found).c_str(), nullptr, 10) * 10000; if (num < 1000000) num += 20000000; - if (strmatch(month,"^Jan")) num += 100; - else if (strmatch(month,"^Feb")) num += 200; - else if (strmatch(month,"^Mar")) num += 300; - else if (strmatch(month,"^Apr")) num += 400; - else if (strmatch(month,"^May")) num += 500; - else if (strmatch(month,"^Jun")) num += 600; - else if (strmatch(month,"^Jul")) num += 700; - else if (strmatch(month,"^Aug")) num += 800; - else if (strmatch(month,"^Sep")) num += 900; - else if (strmatch(month,"^Oct")) num += 1000; - else if (strmatch(month,"^Nov")) num += 1100; - else if (strmatch(month,"^Dec")) num += 1200; + if (strmatch(month, "^Jan")) + num += 100; + else if (strmatch(month, "^Feb")) + num += 200; + else if (strmatch(month, "^Mar")) + num += 300; + else if (strmatch(month, "^Apr")) + num += 400; + else if (strmatch(month, "^May")) + num += 500; + else if (strmatch(month, "^Jun")) + num += 600; + else if (strmatch(month, "^Jul")) + num += 700; + else if (strmatch(month, "^Aug")) + num += 800; + else if (strmatch(month, "^Sep")) + num += 900; + else if (strmatch(month, "^Oct")) + num += 1000; + else if (strmatch(month, "^Nov")) + num += 1100; + else if (strmatch(month, "^Dec")) + num += 1200; return num; } @@ -1280,19 +1252,18 @@ int utils::date2num(const std::string &date) * Pre-sort small sublists with insertion sort for better overall performance. ------------------------------------------------------------------------- */ -void utils::merge_sort(int *index, int num, void *ptr, - int (*comp)(int, int, void *)) +void utils::merge_sort(int *index, int num, void *ptr, int (*comp)(int, int, void *)) { if (num < 2) return; - int chunk,i,j; + int chunk, i, j; // do insertion sort on chunks of up to 64 elements chunk = 64; - for (i=0; i < num; i += chunk) { - j = (i+chunk > num) ? num-i : chunk; - insertion_sort(index+i,j,ptr,comp); + for (i = 0; i < num; i += chunk) { + j = (i + chunk > num) ? num - i : chunk; + insertion_sort(index + i, j, ptr, comp); } // already done? @@ -1313,27 +1284,29 @@ void utils::merge_sort(int *index, int num, void *ptr, // swap hold and destination buffer - int *tmp = dest; dest = hold; hold = tmp; + int *tmp = dest; + dest = hold; + hold = tmp; // merge from hold array to destination array - for (i=0; i < num-1; i += 2*chunk) { - j = i + 2*chunk; - if (j > num) j=num; - m = i+chunk; - if (m > num) m=num; - do_merge(dest,hold,i,m,m,j,ptr,comp); + for (i = 0; i < num - 1; i += 2 * chunk) { + j = i + 2 * chunk; + if (j > num) j = num; + m = i + chunk; + if (m > num) m = num; + do_merge(dest, hold, i, m, m, j, ptr, comp); } // copy all indices not handled by the chunked merge sort loop - for (; i < num ; i++) dest[i] = hold[i]; + for (; i < num; i++) dest[i] = hold[i]; chunk *= 2; } // if the final sorted data is in buf, copy back to index - if (dest == buf) memcpy(index,buf,sizeof(int)*num); + if (dest == buf) memcpy(index, buf, sizeof(int) * num); delete[] buf; } @@ -1344,17 +1317,16 @@ void utils::merge_sort(int *index, int num, void *ptr, * Merge sort part 2: Insertion sort for pre-sorting of small chunks ------------------------------------------------------------------------- */ -void insertion_sort(int *index, int num, void *ptr, - int (*comp)(int, int, void*)) +void insertion_sort(int *index, int num, void *ptr, int (*comp)(int, int, void *)) { if (num < 2) return; - for (int i=1; i < num; ++i) { + for (int i = 1; i < num; ++i) { int tmp = index[i]; - for (int j=i-1; j >= 0; --j) { - if ((*comp)(index[j],tmp,ptr) > 0) { - index[j+1] = index[j]; + for (int j = i - 1; j >= 0; --j) { + if ((*comp)(index[j], tmp, ptr) > 0) { + index[j + 1] = index[j]; } else { - index[j+1] = tmp; + index[j + 1] = tmp; break; } if (j == 0) index[0] = tmp; @@ -1366,16 +1338,17 @@ void insertion_sort(int *index, int num, void *ptr, * Merge sort part 3: Merge two sublists ------------------------------------------------------------------------- */ -static void do_merge(int *idx, int *buf, int llo, int lhi, int rlo, int rhi, - void *ptr, int (*comp)(int, int, void *)) +static void do_merge(int *idx, int *buf, int llo, int lhi, int rlo, int rhi, void *ptr, + int (*comp)(int, int, void *)) { int i = llo; int l = llo; int r = rlo; while ((l < lhi) && (r < rhi)) { - if ((*comp)(buf[l],buf[r],ptr) < 0) + if ((*comp)(buf[l], buf[r], ptr) < 0) idx[i++] = buf[l++]; - else idx[i++] = buf[r++]; + else + idx[i++] = buf[r++]; } while (l < lhi) idx[i++] = buf[l++]; @@ -1386,143 +1359,190 @@ static void do_merge(int *idx, int *buf, int llo, int lhi, int rlo, int rhi, extern "C" { - /* Typedef'd pointer to get abstract datatype. */ - typedef struct regex_t *re_t; - typedef struct regex_context_t *re_ctx_t; +/* Typedef'd pointer to get abstract datatype. */ +typedef struct regex_t *re_t; +typedef struct regex_context_t *re_ctx_t; - /* Compile regex string pattern to a regex_t-array. */ - static re_t re_compile(re_ctx_t context, const char *pattern); +/* Compile regex string pattern to a regex_t-array. */ +static re_t re_compile(re_ctx_t context, const char *pattern); - /* Find matches of the compiled pattern inside text. */ - static int re_matchp(const char *text, re_t pattern, int *matchlen); +/* Find matches of the compiled pattern inside text. */ +static int re_matchp(const char *text, re_t pattern, int *matchlen); /* Definitions: */ #define MAX_REGEXP_OBJECTS 30 /* Max number of regex symbols in expression. */ #define MAX_CHAR_CLASS_LEN 40 /* Max length of character-class buffer in. */ +enum { + UNUSED, + DOT, + BEGIN, + END, + QUESTIONMARK, + STAR, + PLUS, + CHAR, + CHAR_CLASS, + INV_CHAR_CLASS, + DIGIT, + NOT_DIGIT, + INTEGER, + NOT_INTEGER, + FLOAT, + NOT_FLOAT, + ALPHA, + NOT_ALPHA, + WHITESPACE, + NOT_WHITESPACE /*, BRANCH */ +}; - enum { UNUSED, DOT, BEGIN, END, QUESTIONMARK, STAR, PLUS, - CHAR, CHAR_CLASS, INV_CHAR_CLASS, DIGIT, NOT_DIGIT, - INTEGER, NOT_INTEGER, FLOAT, NOT_FLOAT, - ALPHA, NOT_ALPHA, WHITESPACE, NOT_WHITESPACE /*, BRANCH */ }; +typedef struct regex_t { + unsigned char type; /* CHAR, STAR, etc. */ + union { + unsigned char ch; /* the character itself */ + unsigned char *ccl; /* OR a pointer to characters in class */ + } u; +} regex_t; - typedef struct regex_t { - unsigned char type; /* CHAR, STAR, etc. */ - union { - unsigned char ch; /* the character itself */ - unsigned char *ccl; /* OR a pointer to characters in class */ - } u; - } regex_t; - - typedef struct regex_context_t { - /* MAX_REGEXP_OBJECTS is the max number of symbols in the expression. +typedef struct regex_context_t { + /* MAX_REGEXP_OBJECTS is the max number of symbols in the expression. MAX_CHAR_CLASS_LEN determines the size of buffer for chars in all char-classes in the expression. */ - regex_t re_compiled[MAX_REGEXP_OBJECTS]; - unsigned char ccl_buf[MAX_CHAR_CLASS_LEN]; - } regex_context_t; + regex_t re_compiled[MAX_REGEXP_OBJECTS]; + unsigned char ccl_buf[MAX_CHAR_CLASS_LEN]; +} regex_context_t; - int re_match(const char *text, const char *pattern) - { - regex_context_t context; - int dummy; - return re_matchp(text, re_compile(&context, pattern), &dummy); - } +int re_match(const char *text, const char *pattern) +{ + regex_context_t context; + int dummy; + return re_matchp(text, re_compile(&context, pattern), &dummy); +} - int re_find(const char *text, const char *pattern, int *matchlen) - { - regex_context_t context; - return re_matchp(text, re_compile(&context, pattern), matchlen); - } +int re_find(const char *text, const char *pattern, int *matchlen) +{ + regex_context_t context; + return re_matchp(text, re_compile(&context, pattern), matchlen); +} /* Private function declarations: */ - static int matchpattern(regex_t *pattern, const char *text, int *matchlen); - static int matchcharclass(char c, const char *str); - static int matchstar(regex_t p, regex_t *pattern, const char *text, int *matchlen); - static int matchplus(regex_t p, regex_t *pattern, const char *text, int *matchlen); - static int matchone(regex_t p, char c); - static int matchdigit(char c); - static int matchint(char c); - static int matchfloat(char c); - static int matchalpha(char c); - static int matchwhitespace(char c); - static int matchmetachar(char c, const char *str); - static int matchrange(char c, const char *str); - static int matchdot(char c); - static int ismetachar(char c); +static int matchpattern(regex_t *pattern, const char *text, int *matchlen); +static int matchcharclass(char c, const char *str); +static int matchstar(regex_t p, regex_t *pattern, const char *text, int *matchlen); +static int matchplus(regex_t p, regex_t *pattern, const char *text, int *matchlen); +static int matchone(regex_t p, char c); +static int matchdigit(char c); +static int matchint(char c); +static int matchfloat(char c); +static int matchalpha(char c); +static int matchwhitespace(char c); +static int matchmetachar(char c, const char *str); +static int matchrange(char c, const char *str); +static int matchdot(char c); +static int ismetachar(char c); /* Semi-public functions: */ - int re_matchp(const char *text, re_t pattern, int *matchlen) - { - *matchlen = 0; - if (pattern != 0) { - if (pattern[0].type == BEGIN) { - return ((matchpattern(&pattern[1], text, matchlen)) ? 0 : -1); - } else { - int idx = -1; +int re_matchp(const char *text, re_t pattern, int *matchlen) +{ + *matchlen = 0; + if (pattern != 0) { + if (pattern[0].type == BEGIN) { + return ((matchpattern(&pattern[1], text, matchlen)) ? 0 : -1); + } else { + int idx = -1; - do { - idx += 1; + do { + idx += 1; - if (matchpattern(pattern, text, matchlen)) { - if (text[0] == '\0') - return -1; + if (matchpattern(pattern, text, matchlen)) { + if (text[0] == '\0') return -1; - return idx; - } + return idx; } - while (*text++ != '\0'); - } + } while (*text++ != '\0'); } - return -1; } + return -1; +} - re_t re_compile(re_ctx_t context, const char *pattern) - { - regex_t * const re_compiled = context->re_compiled; - unsigned char * const ccl_buf = context->ccl_buf; - int ccl_bufidx = 1; +re_t re_compile(re_ctx_t context, const char *pattern) +{ + regex_t *const re_compiled = context->re_compiled; + unsigned char *const ccl_buf = context->ccl_buf; + int ccl_bufidx = 1; - char c; /* current char in pattern */ - int i = 0; /* index into pattern */ - int j = 0; /* index into re_compiled */ + char c; /* current char in pattern */ + int i = 0; /* index into pattern */ + int j = 0; /* index into re_compiled */ - while (pattern[i] != '\0' && (j+1 < MAX_REGEXP_OBJECTS)) { - c = pattern[i]; + while (pattern[i] != '\0' && (j + 1 < MAX_REGEXP_OBJECTS)) { + c = pattern[i]; - switch (c) { + switch (c) { /* Meta-characters: */ - case '^': { re_compiled[j].type = BEGIN; } break; - case '$': { re_compiled[j].type = END; } break; - case '.': { re_compiled[j].type = DOT; } break; - case '*': { re_compiled[j].type = STAR; } break; - case '+': { re_compiled[j].type = PLUS; } break; - case '?': { re_compiled[j].type = QUESTIONMARK; } break; + case '^': { + re_compiled[j].type = BEGIN; + } break; + case '$': { + re_compiled[j].type = END; + } break; + case '.': { + re_compiled[j].type = DOT; + } break; + case '*': { + re_compiled[j].type = STAR; + } break; + case '+': { + re_compiled[j].type = PLUS; + } break; + case '?': { + re_compiled[j].type = QUESTIONMARK; + } break; /* Escaped character-classes (\s \w ...): */ case '\\': { - if (pattern[i+1] != '\0') { + if (pattern[i + 1] != '\0') { /* Skip the escape-char '\\' */ i += 1; /* ... and check the next */ switch (pattern[i]) { - /* Meta-character: */ - case 'd': { re_compiled[j].type = DIGIT; } break; - case 'D': { re_compiled[j].type = NOT_DIGIT; } break; - case 'i': { re_compiled[j].type = INTEGER; } break; - case 'I': { re_compiled[j].type = NOT_INTEGER; } break; - case 'f': { re_compiled[j].type = FLOAT; } break; - case 'F': { re_compiled[j].type = NOT_FLOAT; } break; - case 'w': { re_compiled[j].type = ALPHA; } break; - case 'W': { re_compiled[j].type = NOT_ALPHA; } break; - case 's': { re_compiled[j].type = WHITESPACE; } break; - case 'S': { re_compiled[j].type = NOT_WHITESPACE; } break; + /* Meta-character: */ + case 'd': { + re_compiled[j].type = DIGIT; + } break; + case 'D': { + re_compiled[j].type = NOT_DIGIT; + } break; + case 'i': { + re_compiled[j].type = INTEGER; + } break; + case 'I': { + re_compiled[j].type = NOT_INTEGER; + } break; + case 'f': { + re_compiled[j].type = FLOAT; + } break; + case 'F': { + re_compiled[j].type = NOT_FLOAT; + } break; + case 'w': { + re_compiled[j].type = ALPHA; + } break; + case 'W': { + re_compiled[j].type = NOT_ALPHA; + } break; + case 's': { + re_compiled[j].type = WHITESPACE; + } break; + case 'S': { + re_compiled[j].type = NOT_WHITESPACE; + } break; - /* Escaped character, e.g. '.' or '$' */ - default: { - re_compiled[j].type = CHAR; - re_compiled[j].u.ch = pattern[i]; - } break; + /* Escaped character, e.g. '.' or '$' */ + default: { + re_compiled[j].type = CHAR; + re_compiled[j].u.ch = pattern[i]; + } break; } } /* '\\' as last char in pattern -> invalid regular expression. */ @@ -1534,10 +1554,10 @@ extern "C" { int buf_begin = ccl_bufidx; /* Look-ahead to determine if negated */ - if (pattern[i+1] == '^') { + if (pattern[i + 1] == '^') { re_compiled[j].type = INV_CHAR_CLASS; - i += 1; /* Increment i to avoid including '^' in the char-buffer */ - if (pattern[i+1] == 0) /* incomplete pattern, missing non-zero char after '^' */ + i += 1; /* Increment i to avoid including '^' in the char-buffer */ + if (pattern[i + 1] == 0) /* incomplete pattern, missing non-zero char after '^' */ { return 0; } @@ -1549,13 +1569,11 @@ extern "C" { while ((pattern[++i] != ']') && (pattern[i] != '\0')) { /* Missing ] */ if (pattern[i] == '\\') { - if (ccl_bufidx >= MAX_CHAR_CLASS_LEN - 1) { + if (ccl_bufidx >= MAX_CHAR_CLASS_LEN - 1) { return 0; } + if (pattern[i + 1] == 0) /* incomplete pattern, missing non-zero char after '\\' */ + { return 0; } - if (pattern[i+1] == 0) /* incomplete pattern, missing non-zero char after '\\' */ - { - return 0; - } ccl_buf[ccl_bufidx++] = pattern[i++]; } else if (ccl_bufidx >= MAX_CHAR_CLASS_LEN) { return 0; @@ -1572,221 +1590,225 @@ extern "C" { } break; /* Other characters: */ - default: - { + default: { re_compiled[j].type = CHAR; re_compiled[j].u.ch = c; } break; - } - /* no buffer-out-of-bounds access on invalid patterns - see https://github.com/kokke/tiny-regex-c/commit/1a279e04014b70b0695fba559a7c05d55e6ee90b */ - if (pattern[i] == 0) - { - return 0; - } - - i += 1; - j += 1; } - /* 'UNUSED' is a sentinel used to indicate end-of-pattern */ - re_compiled[j].type = UNUSED; + /* no buffer-out-of-bounds access on invalid patterns - + * see https://github.com/kokke/tiny-regex-c/commit/1a279e04014b70b0695fba559a7c05d55e6ee90b */ + if (pattern[i] == 0) { return 0; } - return (re_t) re_compiled; + i += 1; + j += 1; } + /* 'UNUSED' is a sentinel used to indicate end-of-pattern */ + re_compiled[j].type = UNUSED; + return (re_t) re_compiled; +} /* Private functions: */ - static int matchdigit(char c) - { - return ((c >= '0') && (c <= '9')); - } +static int matchdigit(char c) +{ + return ((c >= '0') && (c <= '9')); +} - static int matchint(char c) - { - return (matchdigit(c) || (c == '-') || (c == '+')); - } +static int matchint(char c) +{ + return (matchdigit(c) || (c == '-') || (c == '+')); +} - static int matchfloat(char c) - { - return (matchint(c) || (c == '.') || (c == 'e') || (c == 'E')); - } +static int matchfloat(char c) +{ + return (matchint(c) || (c == '.') || (c == 'e') || (c == 'E')); +} - static int matchalpha(char c) - { - return ((c >= 'a') && (c <= 'z')) || ((c >= 'A') && (c <= 'Z')); - } +static int matchalpha(char c) +{ + return ((c >= 'a') && (c <= 'z')) || ((c >= 'A') && (c <= 'Z')); +} - static int matchwhitespace(char c) - { - return ((c == ' ') || (c == '\t') || (c == '\n') || (c == '\r') || (c == '\f') || (c == '\v')); - } +static int matchwhitespace(char c) +{ + return ((c == ' ') || (c == '\t') || (c == '\n') || (c == '\r') || (c == '\f') || (c == '\v')); +} - static int matchalphanum(char c) - { - return ((c == '_') || matchalpha(c) || matchdigit(c)); - } +static int matchalphanum(char c) +{ + return ((c == '_') || matchalpha(c) || matchdigit(c)); +} - static int matchrange(char c, const char *str) - { - return ((c != '-') && (str[0] != '\0') - && (str[0] != '-') && (str[1] == '-') - && (str[1] != '\0') && (str[2] != '\0') - && ((c >= str[0]) && (c <= str[2]))); - } +static int matchrange(char c, const char *str) +{ + return ((c != '-') && (str[0] != '\0') && (str[0] != '-') && (str[1] == '-') && + (str[1] != '\0') && (str[2] != '\0') && ((c >= str[0]) && (c <= str[2]))); +} - static int matchdot(char c) - { +static int matchdot(char c) +{ #if defined(RE_DOT_MATCHES_NEWLINE) && (RE_DOT_MATCHES_NEWLINE == 1) - (void)c; - return 1; + (void) c; + return 1; #else - return c != '\n' && c != '\r'; + return c != '\n' && c != '\r'; #endif - } +} - static int ismetachar(char c) - { - return ((c == 's') || (c == 'S') - || (c == 'w') || (c == 'W') - || (c == 'd') || (c == 'D')); - } +static int ismetachar(char c) +{ + return ((c == 's') || (c == 'S') || (c == 'w') || (c == 'W') || (c == 'd') || (c == 'D')); +} - static int matchmetachar(char c, const char *str) - { - switch (str[0]) { - case 'd': return matchdigit(c); - case 'D': return !matchdigit(c); - case 'i': return matchint(c); - case 'I': return !matchint(c); - case 'f': return matchfloat(c); - case 'F': return !matchfloat(c); - case 'w': return matchalphanum(c); - case 'W': return !matchalphanum(c); - case 's': return matchwhitespace(c); - case 'S': return !matchwhitespace(c); - default: return (c == str[0]); - } +static int matchmetachar(char c, const char *str) +{ + switch (str[0]) { + case 'd': + return matchdigit(c); + case 'D': + return !matchdigit(c); + case 'i': + return matchint(c); + case 'I': + return !matchint(c); + case 'f': + return matchfloat(c); + case 'F': + return !matchfloat(c); + case 'w': + return matchalphanum(c); + case 'W': + return !matchalphanum(c); + case 's': + return matchwhitespace(c); + case 'S': + return !matchwhitespace(c); + default: + return (c == str[0]); } +} - static int matchcharclass(char c, const char *str) - { - do { - if (matchrange(c, str)) { +static int matchcharclass(char c, const char *str) +{ + do { + if (matchrange(c, str)) { + return 1; + } else if (str[0] == '\\') { + /* Escape-char: increment str-ptr and match on next char */ + str += 1; + if (matchmetachar(c, str)) { + return 1; + } else if ((c == str[0]) && !ismetachar(c)) { return 1; - } else if (str[0] == '\\') { - /* Escape-char: increment str-ptr and match on next char */ - str += 1; - if (matchmetachar(c, str)) { - return 1; - } else if ((c == str[0]) && !ismetachar(c)) { - return 1; - } - } else if (c == str[0]) { - if (c == '-') { - return ((str[-1] == '\0') || (str[1] == '\0')); - } else { - return 1; - } } - } - while (*str++ != '\0'); - - return 0; - } - - static int matchone(regex_t p, char c) - { - switch (p.type) { - case DOT: return matchdot(c); - case CHAR_CLASS: return matchcharclass(c, (const char *)p.u.ccl); - case INV_CHAR_CLASS: return !matchcharclass(c, (const char *)p.u.ccl); - case DIGIT: return matchdigit(c); - case NOT_DIGIT: return !matchdigit(c); - case INTEGER: return matchint(c); - case NOT_INTEGER: return !matchint(c); - case FLOAT: return matchfloat(c); - case NOT_FLOAT: return !matchfloat(c); - case ALPHA: return matchalphanum(c); - case NOT_ALPHA: return !matchalphanum(c); - case WHITESPACE: return matchwhitespace(c); - case NOT_WHITESPACE: return !matchwhitespace(c); - default: return (p.u.ch == c); - } - } - - static int matchstar(regex_t p, regex_t *pattern, const char *text, int *matchlen) - { - int prelen = *matchlen; - const char *prepos = text; - while ((text[0] != '\0') && matchone(p, *text)) - { - text++; - (*matchlen)++; - } - while (text >= prepos) - { - if (matchpattern(pattern, text--, matchlen)) - return 1; - (*matchlen)--; - } - - *matchlen = prelen; - return 0; - } - - static int matchplus(regex_t p, regex_t *pattern, const char *text, int *matchlen) - { - const char *prepos = text; - while ((text[0] != '\0') && matchone(p, *text)) - { - text++; - (*matchlen)++; - } - while (text > prepos) - { - if (matchpattern(pattern, text--, matchlen)) - return 1; - (*matchlen)--; - } - return 0; - } - - static int matchquestion(regex_t p, regex_t *pattern, const char *text, int *matchlen) - { - if (p.type == UNUSED) - return 1; - if (matchpattern(pattern, text, matchlen)) - return 1; - if (*text && matchone(p, *text++)) - { - if (matchpattern(pattern, text, matchlen)) - { - (*matchlen)++; + } else if (c == str[0]) { + if (c == '-') { + return ((str[-1] == '\0') || (str[1] == '\0')); + } else { return 1; } } - return 0; + } while (*str++ != '\0'); + + return 0; +} + +static int matchone(regex_t p, char c) +{ + switch (p.type) { + case DOT: + return matchdot(c); + case CHAR_CLASS: + return matchcharclass(c, (const char *) p.u.ccl); + case INV_CHAR_CLASS: + return !matchcharclass(c, (const char *) p.u.ccl); + case DIGIT: + return matchdigit(c); + case NOT_DIGIT: + return !matchdigit(c); + case INTEGER: + return matchint(c); + case NOT_INTEGER: + return !matchint(c); + case FLOAT: + return matchfloat(c); + case NOT_FLOAT: + return !matchfloat(c); + case ALPHA: + return matchalphanum(c); + case NOT_ALPHA: + return !matchalphanum(c); + case WHITESPACE: + return matchwhitespace(c); + case NOT_WHITESPACE: + return !matchwhitespace(c); + default: + return (p.u.ch == c); } +} + +static int matchstar(regex_t p, regex_t *pattern, const char *text, int *matchlen) +{ + int prelen = *matchlen; + const char *prepos = text; + while ((text[0] != '\0') && matchone(p, *text)) { + text++; + (*matchlen)++; + } + while (text >= prepos) { + if (matchpattern(pattern, text--, matchlen)) return 1; + (*matchlen)--; + } + + *matchlen = prelen; + return 0; +} + +static int matchplus(regex_t p, regex_t *pattern, const char *text, int *matchlen) +{ + const char *prepos = text; + while ((text[0] != '\0') && matchone(p, *text)) { + text++; + (*matchlen)++; + } + while (text > prepos) { + if (matchpattern(pattern, text--, matchlen)) return 1; + (*matchlen)--; + } + return 0; +} + +static int matchquestion(regex_t p, regex_t *pattern, const char *text, int *matchlen) +{ + if (p.type == UNUSED) return 1; + if (matchpattern(pattern, text, matchlen)) return 1; + if (*text && matchone(p, *text++)) { + if (matchpattern(pattern, text, matchlen)) { + (*matchlen)++; + return 1; + } + } + return 0; +} /* Iterative matching */ - static int matchpattern(regex_t *pattern, const char *text, int *matchlen) - { - int pre = *matchlen; - do { - if ((pattern[0].type == UNUSED) || (pattern[1].type == QUESTIONMARK)) { - return matchquestion(pattern[0], &pattern[2], text, matchlen); - } else if (pattern[1].type == STAR) { - return matchstar(pattern[0], &pattern[2], text, matchlen); - } else if (pattern[1].type == PLUS) { - return matchplus(pattern[0], &pattern[2], text, matchlen); - } else if ((pattern[0].type == END) && pattern[1].type == UNUSED) { - return (text[0] == '\0'); - } - (*matchlen)++; +static int matchpattern(regex_t *pattern, const char *text, int *matchlen) +{ + int pre = *matchlen; + do { + if ((pattern[0].type == UNUSED) || (pattern[1].type == QUESTIONMARK)) { + return matchquestion(pattern[0], &pattern[2], text, matchlen); + } else if (pattern[1].type == STAR) { + return matchstar(pattern[0], &pattern[2], text, matchlen); + } else if (pattern[1].type == PLUS) { + return matchplus(pattern[0], &pattern[2], text, matchlen); + } else if ((pattern[0].type == END) && pattern[1].type == UNUSED) { + return (text[0] == '\0'); } - while ((text[0] != '\0') && matchone(*pattern++, *text++)); - - *matchlen = pre; - return 0; - } + (*matchlen)++; + } while ((text[0] != '\0') && matchone(*pattern++, *text++)); + *matchlen = pre; + return 0; +} } From 824dff8181d6eb9d236e125bce012972970e6a85 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 May 2021 22:48:06 -0400 Subject: [PATCH 014/125] update .clang-format file from src and update files --- examples/plugins/.clang-format | 2 +- examples/plugins/angle_zero2.cpp | 12 ++++------ examples/plugins/bond_zero2.cpp | 12 ++++------ examples/plugins/dihedral_zero2.cpp | 3 +-- examples/plugins/fix_nve2.cpp | 6 ++--- examples/plugins/improper_zero2.cpp | 3 +-- examples/plugins/pair_morse2.cpp | 34 +++++++++------------------- examples/plugins/pair_morse2_omp.cpp | 9 +++----- examples/plugins/pair_zero2.cpp | 23 ++++++------------- 9 files changed, 34 insertions(+), 70 deletions(-) diff --git a/examples/plugins/.clang-format b/examples/plugins/.clang-format index 6c4e83a112..d5bb8c37a3 100644 --- a/examples/plugins/.clang-format +++ b/examples/plugins/.clang-format @@ -16,7 +16,7 @@ BraceWrapping: BreakBeforeBraces: Custom BreakConstructorInitializers: AfterColon BreakInheritanceList: AfterColon -ColumnLimit: 80 +ColumnLimit: 100 IndentCaseLabels: true IndentWidth: 2 NamespaceIndentation: Inner diff --git a/examples/plugins/angle_zero2.cpp b/examples/plugins/angle_zero2.cpp index d8fe05bdf6..7001c59ec5 100644 --- a/examples/plugins/angle_zero2.cpp +++ b/examples/plugins/angle_zero2.cpp @@ -53,8 +53,7 @@ void AngleZero2::compute(int eflag, int vflag) void AngleZero2::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR, "Illegal angle_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal angle_style command"); if (narg == 1) { if (strcmp("nocoeff", arg[0]) == 0) @@ -91,8 +90,7 @@ void AngleZero2::coeff(int narg, char **arg) utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error); double theta0_one = 0.0; - if (coeffflag && (narg == 2)) - theta0_one = utils::numeric(FLERR, arg[1], false, lmp); + if (coeffflag && (narg == 2)) theta0_one = utils::numeric(FLERR, arg[1], false, lmp); // convert theta0 from degrees to radians @@ -131,8 +129,7 @@ void AngleZero2::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, - nullptr, error); + utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error); } MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world); @@ -144,8 +141,7 @@ void AngleZero2::read_restart(FILE *fp) void AngleZero2::write_data(FILE *fp) { - for (int i = 1; i <= atom->nangletypes; i++) - fprintf(fp, "%d %g\n", i, theta0[i] / MY_PI * 180.0); + for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp, "%d %g\n", i, theta0[i] / MY_PI * 180.0); } /* ---------------------------------------------------------------------- */ diff --git a/examples/plugins/bond_zero2.cpp b/examples/plugins/bond_zero2.cpp index ccd4eed8f3..5dcacea6d7 100644 --- a/examples/plugins/bond_zero2.cpp +++ b/examples/plugins/bond_zero2.cpp @@ -51,8 +51,7 @@ void BondZero2::compute(int eflag, int vflag) void BondZero2::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR, "Illegal bond_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal bond_style command"); if (narg == 1) { if (strcmp("nocoeff", arg[0]) == 0) @@ -89,8 +88,7 @@ void BondZero2::coeff(int narg, char **arg) utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); double r0_one = 0.0; - if (coeffflag && (narg == 2)) - r0_one = utils::numeric(FLERR, arg[1], false, lmp); + if (coeffflag && (narg == 2)) r0_one = utils::numeric(FLERR, arg[1], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -129,8 +127,7 @@ void BondZero2::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, - error); + utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); } MPI_Bcast(&r0[1], atom->nbondtypes, MPI_DOUBLE, 0, world); @@ -148,8 +145,7 @@ void BondZero2::write_data(FILE *fp) /* ---------------------------------------------------------------------- */ -double BondZero2::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/, - double & /*fforce*/) +double BondZero2::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/, double & /*fforce*/) { return 0.0; } diff --git a/examples/plugins/dihedral_zero2.cpp b/examples/plugins/dihedral_zero2.cpp index b8945b90d8..cf07de820c 100644 --- a/examples/plugins/dihedral_zero2.cpp +++ b/examples/plugins/dihedral_zero2.cpp @@ -50,8 +50,7 @@ void DihedralZero2::compute(int eflag, int vflag) void DihedralZero2::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR, "Illegal dihedral_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal dihedral_style command"); if (narg == 1) { if (strcmp("nocoeff", arg[0]) == 0) diff --git a/examples/plugins/fix_nve2.cpp b/examples/plugins/fix_nve2.cpp index 93ec32fa2f..bf30219bf2 100644 --- a/examples/plugins/fix_nve2.cpp +++ b/examples/plugins/fix_nve2.cpp @@ -26,8 +26,7 @@ using namespace FixConst; FixNVE2::FixNVE2(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (strcmp(style, "nve/sphere") != 0 && narg < 3) - error->all(FLERR, "Illegal fix nve command"); + if (strcmp(style, "nve/sphere") != 0 && narg < 3) error->all(FLERR, "Illegal fix nve command"); dynamic_group_allow = 1; time_integrate = 1; @@ -52,8 +51,7 @@ void FixNVE2::init() dtv = update->dt; dtf = 0.5 * update->dt * force->ftm2v; - if (strstr(update->integrate_style, "respa")) - step_respa = ((Respa *) update->integrate)->step; + if (strstr(update->integrate_style, "respa")) step_respa = ((Respa *) update->integrate)->step; } /* ---------------------------------------------------------------------- diff --git a/examples/plugins/improper_zero2.cpp b/examples/plugins/improper_zero2.cpp index a349232600..30ee8a8d7d 100644 --- a/examples/plugins/improper_zero2.cpp +++ b/examples/plugins/improper_zero2.cpp @@ -50,8 +50,7 @@ void ImproperZero2::compute(int eflag, int vflag) void ImproperZero2::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR, "Illegal improper_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal improper_style command"); if (narg == 1) { if (strcmp("nocoeff", arg[0]) == 0) diff --git a/examples/plugins/pair_morse2.cpp b/examples/plugins/pair_morse2.cpp index 48c21cbe6d..ed98dfcf74 100644 --- a/examples/plugins/pair_morse2.cpp +++ b/examples/plugins/pair_morse2.cpp @@ -110,14 +110,11 @@ void PairMorse2::compute(int eflag, int vflag) } if (eflag) { - evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - - offset[itype][jtype]; + evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][jtype]; evdwl *= factor_lj; } - if (evflag) - ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, - delz); + if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); } } } @@ -174,8 +171,7 @@ void PairMorse2::settings(int narg, char **arg) void PairMorse2::coeff(int narg, char **arg) { - if (narg < 5 || narg > 6) - error->all(FLERR, "Incorrect args for pair coefficients"); + if (narg < 5 || narg > 6) error->all(FLERR, "Incorrect args for pair coefficients"); if (!allocated) allocate(); int ilo, ihi, jlo, jhi; @@ -264,20 +260,14 @@ void PairMorse2::read_restart(FILE *fp) int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) - utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, - error); + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - utils::sfread(FLERR, &d0[i][j], sizeof(double), 1, fp, nullptr, - error); - utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, - error); - utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, - error); - utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, - error); + utils::sfread(FLERR, &d0[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); } MPI_Bcast(&d0[i][j], 1, MPI_DOUBLE, 0, world); MPI_Bcast(&alpha[i][j], 1, MPI_DOUBLE, 0, world); @@ -332,15 +322,13 @@ void PairMorse2::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) - fprintf(fp, "%d %d %g %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j], - cut[i][j]); + fprintf(fp, "%d %d %g %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j], cut[i][j]); } /* ---------------------------------------------------------------------- */ -double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, - double rsq, double /*factor_coul*/, double factor_lj, - double &fforce) +double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) { double r, dr, dexp, phi; diff --git a/examples/plugins/pair_morse2_omp.cpp b/examples/plugins/pair_morse2_omp.cpp index ec622043e0..11196c001b 100644 --- a/examples/plugins/pair_morse2_omp.cpp +++ b/examples/plugins/pair_morse2_omp.cpp @@ -27,8 +27,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) : - PairMorse2(lmp), ThrOMP(lmp, THR_PAIR) +PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) : PairMorse2(lmp), ThrOMP(lmp, THR_PAIR) { suffix_flag |= Suffix::OMP; respa_enable = 0; @@ -140,14 +139,12 @@ void PairMorse2OMP::eval(int iifrom, int iito, ThrData *const thr) } if (EFLAG) { - evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - - offset[itype][jtype]; + evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][jtype]; evdwl *= factor_lj; } if (EVFLAG) - ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, - dely, delz, thr); + ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr); } } f[i].x += fxtmp; diff --git a/examples/plugins/pair_zero2.cpp b/examples/plugins/pair_zero2.cpp index db4249d1ca..2979f62da0 100644 --- a/examples/plugins/pair_zero2.cpp +++ b/examples/plugins/pair_zero2.cpp @@ -85,8 +85,7 @@ void PairZero2::allocate() void PairZero2::settings(int narg, char **arg) { - if ((narg != 1) && (narg != 2)) - error->all(FLERR, "Illegal pair_style command"); + if ((narg != 1) && (narg != 2)) error->all(FLERR, "Illegal pair_style command"); cut_global = utils::numeric(FLERR, arg[0], false, lmp); if (narg == 2) { @@ -121,8 +120,7 @@ void PairZero2::coeff(int narg, char **arg) utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); double cut_one = cut_global; - if (coeffflag && (narg == 3)) - cut_one = utils::numeric(FLERR, arg[2], false, lmp); + if (coeffflag && (narg == 3)) cut_one = utils::numeric(FLERR, arg[2], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -176,15 +174,10 @@ void PairZero2::read_restart(FILE *fp) int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) - utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, - error); + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { - if (me == 0) { - utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, - error); - } + if (me == 0) { utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); } MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); } } @@ -231,15 +224,13 @@ void PairZero2::write_data(FILE *fp) void PairZero2::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) - for (int j = i; j <= atom->ntypes; j++) - fprintf(fp, "%d %d %g\n", i, j, cut[i][j]); + for (int j = i; j <= atom->ntypes; j++) fprintf(fp, "%d %d %g\n", i, j, cut[i][j]); } /* ---------------------------------------------------------------------- */ -double PairZero2::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */, - double /* rsq */, double /*factor_coul*/, - double /* factor_lj */, double &fforce) +double PairZero2::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */, double /* rsq */, + double /*factor_coul*/, double /* factor_lj */, double &fforce) { fforce = 0.0; return 0.0; From 64ae30a5c0e06b6ef7226ff55e6c301c2f35aaab Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 May 2021 22:39:23 -0400 Subject: [PATCH 015/125] add a security policy file --- SECURITY.md | 35 +++++++++++++++++++++++++++++++++++ 1 file changed, 35 insertions(+) create mode 100644 SECURITY.md diff --git a/SECURITY.md b/SECURITY.md new file mode 100644 index 0000000000..9f65e2f88e --- /dev/null +++ b/SECURITY.md @@ -0,0 +1,35 @@ +# Security Policy + +LAMMPS is designed as a user-level application to conduct computer +simulations for research using classical mechanics. As such LAMMPS +depends to some degrees on users providing correctly formatted input and +LAMMPS needs to read and write files based on uncontrolled user input. +As a parallel application for use in high-performance computing +environments, performance critical steps are also done without checking +data. + +LAMMPS also is interfaced to a number of external libraries, including +libraries with experimental research software, that are not validated +and tested by the LAMMPS developers, so it is easy to import bad +behavior from calling functions in one of those libraries. + +Thus is is quite easy to crash LAMMPS through malicious input and do all +kinds of filesystem manipulations. And because of that LAMMPS should +**NEVER** be compiled or **run** as superuser, either from a "root" or +"administrator" account directly or indirectly via "sudo" or "su". + +Therefore what could be seen as a security vulnerability is usually +either a user mistake or a bug in the code. Bugs can be reported in +the LAMMPS project +[issue tracker on GitHub](https://github.com/lammps/lammps/issues). + + +# Version Updates + +LAMMPS follows continuous release development model. We aim to keep all +release versions (stable or patch) fully functional and employ a variety +of automatic testing procedures to detect failures of existing +functionality from adding new features before releases are made. Thus +bugfixes and updates are only integrated into the current development +branch and thus the next (patch) release and users are recommended to +update regularly. From bb2ab544c27d05f749b269ab42a67f12e8042122 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 May 2021 23:38:04 -0400 Subject: [PATCH 016/125] avoid compilation failure on CentOS 7 --- src/USER-PTM/ptm_functions.h | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/USER-PTM/ptm_functions.h b/src/USER-PTM/ptm_functions.h index 44d3157e95..4485c4887e 100644 --- a/src/USER-PTM/ptm_functions.h +++ b/src/USER-PTM/ptm_functions.h @@ -10,8 +10,10 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #ifndef PTM_FUNCTIONS_H #define PTM_FUNCTIONS_H -#include -#include +#include +#include +#include + #include "ptm_initialize_data.h" #include "ptm_constants.h" From af0e9ee51baba8f0cf70707f1c9d3e502f835fae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 11 May 2021 23:52:31 -0400 Subject: [PATCH 017/125] update headers, protect initializers and macros, reapply clang-format --- src/USER-PTM/compute_ptm_atom.h | 3 +- src/USER-PTM/ptm_alloy_types.h | 3 +- src/USER-PTM/ptm_alt_templates.h | 3 + src/USER-PTM/ptm_canonical_coloured.h | 7 +- src/USER-PTM/ptm_constants.h | 3 + src/USER-PTM/ptm_convex_hull_incremental.h | 33 +- src/USER-PTM/ptm_deformation_gradient.h | 3 + src/USER-PTM/ptm_functions.h | 19 +- src/USER-PTM/ptm_fundamental_mappings.h | 6 +- src/USER-PTM/ptm_graph_data.h | 20 +- src/USER-PTM/ptm_graph_tools.h | 7 +- src/USER-PTM/ptm_initialize_data.h | 359 +++++++++++---------- src/USER-PTM/ptm_neighbour_ordering.h | 28 +- src/USER-PTM/ptm_normalize_vertices.h | 3 +- src/USER-PTM/ptm_polar.h | 12 +- src/USER-PTM/ptm_quat.h | 25 +- src/USER-PTM/ptm_structure_matcher.h | 27 +- src/USER-PTM/ptm_voronoi_cell.h | 2 + src/USER-PTM/ptm_voronoi_config.h | 59 ++-- 19 files changed, 318 insertions(+), 304 deletions(-) diff --git a/src/USER-PTM/compute_ptm_atom.h b/src/USER-PTM/compute_ptm_atom.h index 97da6bc88c..4fd1e1bb88 100644 --- a/src/USER-PTM/compute_ptm_atom.h +++ b/src/USER-PTM/compute_ptm_atom.h @@ -42,8 +42,7 @@ class ComputePTMAtom : public Compute { int group2bit; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-PTM/ptm_alloy_types.h b/src/USER-PTM/ptm_alloy_types.h index e51ec1dd01..e1b56b39b2 100644 --- a/src/USER-PTM/ptm_alloy_types.h +++ b/src/USER-PTM/ptm_alloy_types.h @@ -14,9 +14,8 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI namespace ptm { -int32_t find_alloy_type(const refdata_t* ref, int8_t* mapping, int32_t* numbers); +int32_t find_alloy_type(const refdata_t *ref, int8_t *mapping, int32_t *numbers); } #endif - diff --git a/src/USER-PTM/ptm_alt_templates.h b/src/USER-PTM/ptm_alt_templates.h index 0aeac00beb..7eb8ba25af 100644 --- a/src/USER-PTM/ptm_alt_templates.h +++ b/src/USER-PTM/ptm_alt_templates.h @@ -7,6 +7,8 @@ The above copyright notice and this permission notice shall be included in all c THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. */ +// clang-format off + #ifndef PTM_ALT_TEMPLATES_H #define PTM_ALT_TEMPLATES_H @@ -126,3 +128,4 @@ const double ptm_template_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = { #endif +// clang-format on diff --git a/src/USER-PTM/ptm_canonical_coloured.h b/src/USER-PTM/ptm_canonical_coloured.h index 3ba2daebcd..a8af028fb1 100644 --- a/src/USER-PTM/ptm_canonical_coloured.h +++ b/src/USER-PTM/ptm_canonical_coloured.h @@ -10,12 +10,13 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #ifndef PTM_CANONICAL_COLOURED_H #define PTM_CANONICAL_COLOURED_H -#include +#include namespace ptm { -int canonical_form_coloured(int num_facets, int8_t facets[][3], int num_nodes, int8_t* degree, int8_t* colours, int8_t* canonical_labelling, int8_t* best_code, uint64_t* p_hash); +int canonical_form_coloured(int num_facets, int8_t facets[][3], int num_nodes, int8_t *degree, + int8_t *colours, int8_t *canonical_labelling, int8_t *best_code, + uint64_t *p_hash); } #endif - diff --git a/src/USER-PTM/ptm_constants.h b/src/USER-PTM/ptm_constants.h index 898ded6b49..55c79584f7 100644 --- a/src/USER-PTM/ptm_constants.h +++ b/src/USER-PTM/ptm_constants.h @@ -7,6 +7,8 @@ The above copyright notice and this permission notice shall be included in all c THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. */ +// clang-format off + #ifndef PTM_CONSTANTS_H #define PTM_CONSTANTS_H @@ -94,3 +96,4 @@ extern const double ptm_template_graphene[PTM_NUM_POINTS_GRAPHENE][3]; #endif +// clang-format on diff --git a/src/USER-PTM/ptm_convex_hull_incremental.h b/src/USER-PTM/ptm_convex_hull_incremental.h index 1d51ae4dec..796c787937 100644 --- a/src/USER-PTM/ptm_convex_hull_incremental.h +++ b/src/USER-PTM/ptm_convex_hull_incremental.h @@ -10,30 +10,29 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #ifndef PTM_CONVEX_HULL_INCREMENTAL_H #define PTM_CONVEX_HULL_INCREMENTAL_H - -#include -#include #include "ptm_constants.h" +#include +#include namespace ptm { -typedef struct -{ - int8_t facets[PTM_MAX_FACETS][3]; - double plane_normal[PTM_MAX_FACETS][3]; - bool processed[PTM_MAX_POINTS]; - int initial_vertices[4]; - double barycentre[3]; - int num_facets; - int num_prev; - bool ok; +typedef struct { + int8_t facets[PTM_MAX_FACETS][3]; + double plane_normal[PTM_MAX_FACETS][3]; + bool processed[PTM_MAX_POINTS]; + int initial_vertices[4]; + double barycentre[3]; + int num_facets; + int num_prev; + bool ok; } convexhull_t; -void add_facet(const double (*points)[3], int a, int b, int c, int8_t* facet, double* plane_normal, double* barycentre); -int get_convex_hull(int num_points, const double (*points)[3], convexhull_t* ch, int8_t simplex[][3]); +void add_facet(const double (*points)[3], int a, int b, int c, int8_t *facet, double *plane_normal, + double *barycentre); +int get_convex_hull(int num_points, const double (*points)[3], convexhull_t *ch, + int8_t simplex[][3]); -} +} // namespace ptm #endif - diff --git a/src/USER-PTM/ptm_deformation_gradient.h b/src/USER-PTM/ptm_deformation_gradient.h index 6c686431f6..07a7fdd23b 100644 --- a/src/USER-PTM/ptm_deformation_gradient.h +++ b/src/USER-PTM/ptm_deformation_gradient.h @@ -7,6 +7,8 @@ The above copyright notice and this permission notice shall be included in all c THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. */ +// clang-format off + #ifndef PTM_DEFORMATION_GRADIENT_H #define PTM_DEFORMATION_GRADIENT_H @@ -263,3 +265,4 @@ const double penrose_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = { #endif +// clang-format on diff --git a/src/USER-PTM/ptm_functions.h b/src/USER-PTM/ptm_functions.h index 4485c4887e..b521b8d323 100644 --- a/src/USER-PTM/ptm_functions.h +++ b/src/USER-PTM/ptm_functions.h @@ -14,9 +14,8 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #include #include -#include "ptm_initialize_data.h" #include "ptm_constants.h" - +#include "ptm_initialize_data.h" //------------------------------------ // function declarations @@ -25,17 +24,17 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI extern "C" { #endif - -int ptm_index( ptm_local_handle_t local_handle, - size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist, - int32_t flags, bool output_conventional_orientation, //inputs - int32_t* p_type, int32_t* p_alloy_type, double* p_scale, double* p_rmsd, double* q, double* F, double* F_res, double* U, double* P, double* p_interatomic_distance, double* p_lattice_constant, - size_t* output_indices); //outputs - +int ptm_index(ptm_local_handle_t local_handle, size_t atom_index, + int(get_neighbours)(void *vdata, size_t central_index, size_t atom_index, int num, + size_t *nbr_indices, int32_t *numbers, double (*nbr_pos)[3]), + void *nbrlist, int32_t flags, bool output_conventional_orientation, //inputs + int32_t *p_type, int32_t *p_alloy_type, double *p_scale, double *p_rmsd, double *q, + double *F, double *F_res, double *U, double *P, double *p_interatomic_distance, + double *p_lattice_constant, + size_t *output_indices); //outputs #ifdef __cplusplus } #endif #endif - diff --git a/src/USER-PTM/ptm_fundamental_mappings.h b/src/USER-PTM/ptm_fundamental_mappings.h index f5921c9cfb..e863c5a645 100644 --- a/src/USER-PTM/ptm_fundamental_mappings.h +++ b/src/USER-PTM/ptm_fundamental_mappings.h @@ -7,10 +7,12 @@ The above copyright notice and this permission notice shall be included in all c THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. */ +// clang-format off + #ifndef PTM_FUNDAMENTAL_MAPPINGS_H #define PTM_FUNDAMENTAL_MAPPINGS_H -#include +#include namespace ptm { @@ -27,7 +29,6 @@ namespace ptm { #define NUM_CONVENTIONAL_DCUB_MAPPINGS 24 #define NUM_CONVENTIONAL_DHEX_MAPPINGS 12 - //----------------------------------------------------------------------------- // sc //----------------------------------------------------------------------------- @@ -327,3 +328,4 @@ const int8_t mapping_graphene_conventional[NUM_CONVENTIONAL_GRAPHENE_MAPPINGS][P #endif +// clang-format on diff --git a/src/USER-PTM/ptm_graph_data.h b/src/USER-PTM/ptm_graph_data.h index 31547b0a6e..7a89fd3102 100644 --- a/src/USER-PTM/ptm_graph_data.h +++ b/src/USER-PTM/ptm_graph_data.h @@ -10,19 +10,18 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #ifndef PTM_GRAPH_DATA_H #define PTM_GRAPH_DATA_H -#include #include "ptm_constants.h" +#include namespace ptm { -typedef struct -{ - int id; - uint64_t hash; - int automorphism_index; - int num_automorphisms; - int8_t canonical_labelling[PTM_MAX_POINTS]; - int8_t facets[PTM_MAX_FACETS][3]; +typedef struct { + int id; + uint64_t hash; + int automorphism_index; + int num_automorphisms; + int8_t canonical_labelling[PTM_MAX_POINTS]; + int8_t facets[PTM_MAX_FACETS][3]; } graph_t; #define NUM_SC_GRAPHS 1 @@ -43,7 +42,6 @@ extern graph_t graphs_bcc[NUM_BCC_GRAPHS]; extern graph_t graphs_dcub[NUM_DCUB_GRAPHS]; extern graph_t graphs_dhex[NUM_DHEX_GRAPHS]; -} +} // namespace ptm #endif - diff --git a/src/USER-PTM/ptm_graph_tools.h b/src/USER-PTM/ptm_graph_tools.h index 3bd6b72fbb..3c1bf54000 100644 --- a/src/USER-PTM/ptm_graph_tools.h +++ b/src/USER-PTM/ptm_graph_tools.h @@ -10,15 +10,14 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #ifndef PTM_GRAPH_TOOLS_H #define PTM_GRAPH_TOOLS_H -#include #include "ptm_constants.h" +#include namespace ptm { bool build_facet_map(int num_facets, int8_t facets[][3], int8_t common[PTM_MAX_NBRS][PTM_MAX_NBRS]); -int graph_degree(int num_facets, int8_t facets[][3], int num_nodes, int8_t* degree); +int graph_degree(int num_facets, int8_t facets[][3], int num_nodes, int8_t *degree); -} +} // namespace ptm #endif - diff --git a/src/USER-PTM/ptm_initialize_data.h b/src/USER-PTM/ptm_initialize_data.h index fcb0e91866..05e84f56c3 100644 --- a/src/USER-PTM/ptm_initialize_data.h +++ b/src/USER-PTM/ptm_initialize_data.h @@ -18,195 +18,201 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI namespace ptm { -typedef struct -{ - int type; - int num_nbrs; - int num_facets; - int max_degree; - int num_graphs; - graph_t* graphs; - const double (*points)[3]; - const double (*points_alt1)[3]; - const double (*points_alt2)[3]; - const double (*points_alt3)[3]; - const double (*penrose)[3]; - const double (*penrose_alt1)[3]; - const double (*penrose_alt2)[3]; - const double (*penrose_alt3)[3]; - int num_mappings; - const int8_t (*mapping)[PTM_MAX_POINTS]; - const int8_t (*mapping_conventional)[PTM_MAX_POINTS]; - const int8_t *template_indices; +typedef struct { + int type; + int num_nbrs; + int num_facets; + int max_degree; + int num_graphs; + graph_t *graphs; + const double (*points)[3]; + const double (*points_alt1)[3]; + const double (*points_alt2)[3]; + const double (*points_alt3)[3]; + const double (*penrose)[3]; + const double (*penrose_alt1)[3]; + const double (*penrose_alt2)[3]; + const double (*penrose_alt3)[3]; + int num_mappings; + const int8_t (*mapping)[PTM_MAX_POINTS]; + const int8_t (*mapping_conventional)[PTM_MAX_POINTS]; + const int8_t *template_indices; } refdata_t; +const refdata_t structure_sc = { + PTM_MATCH_SC, //.type + 6, //.num_nbrs + 8, //.num_facets + 4, //.max_degree + NUM_SC_GRAPHS, //.num_graphs + graphs_sc, //.graphs + ptm_template_sc, //.points + nullptr, //.points_alt1 + nullptr, //.points_alt2 + nullptr, //.points_alt3 + penrose_sc, //.penrose + nullptr, //.penrose_alt1 + nullptr, //.penrose_alt2 + nullptr, //.penrose_alt3 + NUM_CUBIC_MAPPINGS, //.num_mappings + mapping_sc, //.mapping + nullptr, //.mapping_conventional + nullptr, //.template_indices +}; -const refdata_t structure_sc = { PTM_MATCH_SC, //.type - 6, //.num_nbrs - 8, //.num_facets - 4, //.max_degree - NUM_SC_GRAPHS, //.num_graphs - graphs_sc, //.graphs - ptm_template_sc, //.points - nullptr, //.points_alt1 - nullptr, //.points_alt2 - nullptr, //.points_alt3 - penrose_sc, //.penrose - nullptr, //.penrose_alt1 - nullptr, //.penrose_alt2 - nullptr, //.penrose_alt3 - NUM_CUBIC_MAPPINGS, //.num_mappings - mapping_sc, //.mapping - nullptr, //.mapping_conventional - nullptr, //.template_indices - }; +const refdata_t structure_fcc = { + PTM_MATCH_FCC, //.type + 12, //.num_nbrs + 20, //.num_facets + 6, //.max_degree + NUM_FCC_GRAPHS, //.num_graphs + graphs_fcc, //.graphs + ptm_template_fcc, //.points + nullptr, //.points_alt1 + nullptr, //.points_alt2 + nullptr, //.points_alt3 + penrose_fcc, //.penrose + nullptr, //.penrose_alt1 + nullptr, //.penrose_alt2 + nullptr, //.penrose_alt3 + NUM_CUBIC_MAPPINGS, //.num_mappings + mapping_fcc, //.mapping + nullptr, //.mapping_conventional + nullptr, //.template_indices +}; -const refdata_t structure_fcc = { PTM_MATCH_FCC, //.type - 12, //.num_nbrs - 20, //.num_facets - 6, //.max_degree - NUM_FCC_GRAPHS, //.num_graphs - graphs_fcc, //.graphs - ptm_template_fcc, //.points - nullptr, //.points_alt1 - nullptr, //.points_alt2 - nullptr, //.points_alt3 - penrose_fcc, //.penrose - nullptr, //.penrose_alt1 - nullptr, //.penrose_alt2 - nullptr, //.penrose_alt3 - NUM_CUBIC_MAPPINGS, //.num_mappings - mapping_fcc, //.mapping - nullptr, //.mapping_conventional - nullptr, //.template_indices - }; +const refdata_t structure_hcp = { + PTM_MATCH_HCP, //.type + 12, //.num_nbrs + 20, //.num_facets + 6, //.max_degree + NUM_HCP_GRAPHS, //.num_graphs + graphs_hcp, //.graphs + ptm_template_hcp, //.points + ptm_template_hcp_alt1, //.points_alt1 + nullptr, //.points_alt2 + nullptr, //.points_alt3 + penrose_hcp, //.penrose + penrose_hcp_alt1, //.penrose_alt1 + nullptr, //.penrose_alt2 + nullptr, //.penrose_alt3 + NUM_HEX_MAPPINGS, //.num_mappings + mapping_hcp, //.mapping + mapping_hcp_conventional, //.mapping_conventional + template_indices_hcp, //.template_indices +}; -const refdata_t structure_hcp = { PTM_MATCH_HCP, //.type - 12, //.num_nbrs - 20, //.num_facets - 6, //.max_degree - NUM_HCP_GRAPHS, //.num_graphs - graphs_hcp, //.graphs - ptm_template_hcp, //.points - ptm_template_hcp_alt1, //.points_alt1 - nullptr, //.points_alt2 - nullptr, //.points_alt3 - penrose_hcp, //.penrose - penrose_hcp_alt1, //.penrose_alt1 - nullptr, //.penrose_alt2 - nullptr, //.penrose_alt3 - NUM_HEX_MAPPINGS, //.num_mappings - mapping_hcp, //.mapping - mapping_hcp_conventional, //.mapping_conventional - template_indices_hcp, //.template_indices - }; +const refdata_t structure_ico = { + PTM_MATCH_ICO, //.type + 12, //.num_nbrs + 20, //.num_facets + 6, //.max_degree + NUM_ICO_GRAPHS, //.num_graphs + graphs_ico, //.graphs + ptm_template_ico, //.points + nullptr, //.points_alt1 + nullptr, //.points_alt2 + nullptr, //.points_alt3 + penrose_ico, //.penrose + nullptr, //.penrose_alt1 + nullptr, //.penrose_alt2 + nullptr, //.penrose_alt3 + NUM_ICO_MAPPINGS, //.num_mappings + mapping_ico, //.mapping + nullptr, //.mapping_conventional + nullptr, //.template_indices +}; -const refdata_t structure_ico = { PTM_MATCH_ICO, //.type - 12, //.num_nbrs - 20, //.num_facets - 6, //.max_degree - NUM_ICO_GRAPHS, //.num_graphs - graphs_ico, //.graphs - ptm_template_ico, //.points - nullptr, //.points_alt1 - nullptr, //.points_alt2 - nullptr, //.points_alt3 - penrose_ico, //.penrose - nullptr, //.penrose_alt1 - nullptr, //.penrose_alt2 - nullptr, //.penrose_alt3 - NUM_ICO_MAPPINGS, //.num_mappings - mapping_ico, //.mapping - nullptr, //.mapping_conventional - nullptr, //.template_indices - }; +const refdata_t structure_bcc = { + PTM_MATCH_BCC, //.type + 14, //.num_nbrs + 24, //.num_facets + 8, //.max_degree + NUM_BCC_GRAPHS, //.num_graphs + graphs_bcc, //.graphs + ptm_template_bcc, //.points + nullptr, //.points_alt1 + nullptr, //.points_alt2 + nullptr, //.points_alt3 + penrose_bcc, //.penrose + nullptr, //.penrose_alt1 + nullptr, //.penrose_alt2 + nullptr, //.penrose_alt3 + NUM_CUBIC_MAPPINGS, //.num_mappings + mapping_bcc, //.mapping + nullptr, //.mapping_conventional + nullptr, //.template_indices +}; -const refdata_t structure_bcc = { PTM_MATCH_BCC, //.type - 14, //.num_nbrs - 24, //.num_facets - 8, //.max_degree - NUM_BCC_GRAPHS, //.num_graphs - graphs_bcc, //.graphs - ptm_template_bcc, //.points - nullptr, //.points_alt1 - nullptr, //.points_alt2 - nullptr, //.points_alt3 - penrose_bcc, //.penrose - nullptr, //.penrose_alt1 - nullptr, //.penrose_alt2 - nullptr, //.penrose_alt3 - NUM_CUBIC_MAPPINGS, //.num_mappings - mapping_bcc, //.mapping - nullptr, //.mapping_conventional - nullptr, //.template_indices - }; +const refdata_t structure_dcub = { + PTM_MATCH_DCUB, //.type + 16, //.num_nbrs + 28, //.num_facets + 8, //.max_degree + NUM_DCUB_GRAPHS, //.num_graphs + graphs_dcub, //.graphs + ptm_template_dcub, //.points + ptm_template_dcub_alt1, //.points_alt1 + nullptr, //.points_alt2 + nullptr, //.points_alt3 + penrose_dcub, //.penrose + penrose_dcub_alt1, //.penrose_alt1 + nullptr, //.penrose_alt2 + nullptr, //.penrose_alt3 + NUM_DCUB_MAPPINGS, //.num_mappings + mapping_dcub, //.mapping + mapping_dcub_conventional, //.mapping_conventional + template_indices_dcub, //.template_indices +}; -const refdata_t structure_dcub = { PTM_MATCH_DCUB, //.type - 16, //.num_nbrs - 28, //.num_facets - 8, //.max_degree - NUM_DCUB_GRAPHS, //.num_graphs - graphs_dcub, //.graphs - ptm_template_dcub, //.points - ptm_template_dcub_alt1, //.points_alt1 - nullptr, //.points_alt2 - nullptr, //.points_alt3 - penrose_dcub, //.penrose - penrose_dcub_alt1, //.penrose_alt1 - nullptr, //.penrose_alt2 - nullptr, //.penrose_alt3 - NUM_DCUB_MAPPINGS, //.num_mappings - mapping_dcub, //.mapping - mapping_dcub_conventional, //.mapping_conventional - template_indices_dcub, //.template_indices - }; +const refdata_t structure_dhex = { + PTM_MATCH_DHEX, //.type + 16, //.num_nbrs + 28, //.num_facets + 8, //.max_degree + NUM_DHEX_GRAPHS, //.num_graphs + graphs_dhex, //.graphs + ptm_template_dhex, //.points + ptm_template_dhex_alt1, //.points_alt1 + ptm_template_dhex_alt2, //.points_alt2 + ptm_template_dhex_alt3, //.points_alt3 + penrose_dhex, //.penrose + penrose_dhex_alt1, //.penrose_alt1 + penrose_dhex_alt2, //.penrose_alt2 + penrose_dhex_alt3, //.penrose_alt3 + NUM_DHEX_MAPPINGS, //.num_mappings + mapping_dhex, //.mapping + mapping_dhex_conventional, //.mapping_conventional + template_indices_dhex, //.template_indices +}; -const refdata_t structure_dhex = { PTM_MATCH_DHEX, //.type - 16, //.num_nbrs - 28, //.num_facets - 8, //.max_degree - NUM_DHEX_GRAPHS, //.num_graphs - graphs_dhex, //.graphs - ptm_template_dhex, //.points - ptm_template_dhex_alt1, //.points_alt1 - ptm_template_dhex_alt2, //.points_alt2 - ptm_template_dhex_alt3, //.points_alt3 - penrose_dhex, //.penrose - penrose_dhex_alt1, //.penrose_alt1 - penrose_dhex_alt2, //.penrose_alt2 - penrose_dhex_alt3, //.penrose_alt3 - NUM_DHEX_MAPPINGS, //.num_mappings - mapping_dhex, //.mapping - mapping_dhex_conventional, //.mapping_conventional - template_indices_dhex, //.template_indices - }; - -const refdata_t structure_graphene = { PTM_MATCH_GRAPHENE, //.type - 9, //.num_nbrs - -1, //.num_facets - -1, //.max_degree - -1, //.num_graphs - nullptr, //.graphs - ptm_template_graphene, //.points - ptm_template_graphene_alt1, //.points_alt1 - nullptr, //.points_alt2 - nullptr, //.points_alt3 - penrose_graphene, //.penrose - penrose_graphene_alt1, //.penrose_alt1 - nullptr, //.penrose_alt2 - nullptr, //.penrose_alt3 - -1, //.num_mappings - mapping_graphene, //.mapping - mapping_graphene_conventional, //.mapping_conventional - template_indices_graphene, //.template_indices - }; -} +const refdata_t structure_graphene = { + PTM_MATCH_GRAPHENE, //.type + 9, //.num_nbrs + -1, //.num_facets + -1, //.max_degree + -1, //.num_graphs + nullptr, //.graphs + ptm_template_graphene, //.points + ptm_template_graphene_alt1, //.points_alt1 + nullptr, //.points_alt2 + nullptr, //.points_alt3 + penrose_graphene, //.penrose + penrose_graphene_alt1, //.penrose_alt1 + nullptr, //.penrose_alt2 + nullptr, //.penrose_alt3 + -1, //.num_mappings + mapping_graphene, //.mapping + mapping_graphene_conventional, //.mapping_conventional + template_indices_graphene, //.template_indices +}; +} // namespace ptm #ifdef __cplusplus extern "C" { #endif -typedef struct ptm_local_handle* ptm_local_handle_t; +typedef struct ptm_local_handle *ptm_local_handle_t; ptm_local_handle_t ptm_initialize_local(); void ptm_uninitialize_local(ptm_local_handle_t ptr); @@ -217,11 +223,8 @@ int ptm_initialize_global(); //------------------------------------ extern bool ptm_initialized; - #ifdef __cplusplus } #endif - #endif - diff --git a/src/USER-PTM/ptm_neighbour_ordering.h b/src/USER-PTM/ptm_neighbour_ordering.h index 2a619880bb..84baf63f51 100644 --- a/src/USER-PTM/ptm_neighbour_ordering.h +++ b/src/USER-PTM/ptm_neighbour_ordering.h @@ -11,22 +11,28 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #define PTM_NEIGHBOUR_ORDERING_H #include -#include +#include namespace ptm { -int calculate_neighbour_ordering( void* _voronoi_handle, size_t atom_index, int min_points, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, - double (*nbr_pos)[3]), void* nbrlist, bool calc_solid_angles, - size_t* nbr_indices, double (*points)[3], int32_t* numbers); +int calculate_neighbour_ordering(void *_voronoi_handle, size_t atom_index, int min_points, + int(get_neighbours)(void *vdata, size_t central_index, + size_t atom_index, int num, + size_t *nbr_indices, int32_t *numbers, + double (*nbr_pos)[3]), + void *nbrlist, bool calc_solid_angles, size_t *nbr_indices, + double (*points)[3], int32_t *numbers); -int calculate_two_shell_neighbour_ordering( void* _voronoi_handle, size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist, - int num_inner, int num_outer, int max_snbrs, bool calc_solid_angles, - size_t* nbr_indices, double (*points)[3], int32_t* numbers); +int calculate_two_shell_neighbour_ordering( + void *_voronoi_handle, size_t atom_index, + int(get_neighbours)(void *vdata, size_t central_index, size_t atom_index, int num, + size_t *nbr_indices, int32_t *numbers, double (*nbr_pos)[3]), + void *nbrlist, int num_inner, int num_outer, int max_snbrs, bool calc_solid_angles, + size_t *nbr_indices, double (*points)[3], int32_t *numbers); -void* voronoi_initialize_local(); -void voronoi_uninitialize_local(void* ptr); +void *voronoi_initialize_local(); +void voronoi_uninitialize_local(void *ptr); -} +} // namespace ptm #endif - diff --git a/src/USER-PTM/ptm_normalize_vertices.h b/src/USER-PTM/ptm_normalize_vertices.h index 558cd62008..ba6ca375a3 100644 --- a/src/USER-PTM/ptm_normalize_vertices.h +++ b/src/USER-PTM/ptm_normalize_vertices.h @@ -15,7 +15,6 @@ namespace ptm { void subtract_barycentre(int num, double (*points)[3], double (*normalized)[3]); double normalize_vertices(int num, double (*points)[3], double (*normalized)[3]); -} +} // namespace ptm #endif - diff --git a/src/USER-PTM/ptm_polar.h b/src/USER-PTM/ptm_polar.h index f11dd98ee9..c1cb76124d 100644 --- a/src/USER-PTM/ptm_polar.h +++ b/src/USER-PTM/ptm_polar.h @@ -10,15 +10,15 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI #ifndef PTM_POLAR_H #define PTM_POLAR_H -#include +#include namespace ptm { -int polar_decomposition_3x3(double* _A, bool right_sided, double* U, double* P); -void InnerProduct(double *A, int num, const double (*coords1)[3], double (*coords2)[3], int8_t* permutation); -int FastCalcRMSDAndRotation(double *A, double E0, double *p_nrmsdsq, double *q, double* U); +int polar_decomposition_3x3(double *_A, bool right_sided, double *U, double *P); +void InnerProduct(double *A, int num, const double (*coords1)[3], double (*coords2)[3], + int8_t *permutation); +int FastCalcRMSDAndRotation(double *A, double E0, double *p_nrmsdsq, double *q, double *U); -} +} // namespace ptm #endif - diff --git a/src/USER-PTM/ptm_quat.h b/src/USER-PTM/ptm_quat.h index 6f4d88920e..cb79698eca 100644 --- a/src/USER-PTM/ptm_quat.h +++ b/src/USER-PTM/ptm_quat.h @@ -12,20 +12,19 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI namespace ptm { -int rotate_quaternion_into_cubic_fundamental_zone(double* q); -int rotate_quaternion_into_diamond_cubic_fundamental_zone(double* q); -int rotate_quaternion_into_icosahedral_fundamental_zone(double* q); -int rotate_quaternion_into_hcp_fundamental_zone(double* q); -int rotate_quaternion_into_hcp_conventional_fundamental_zone(double* q); -int rotate_quaternion_into_diamond_hexagonal_fundamental_zone(double* q); +int rotate_quaternion_into_cubic_fundamental_zone(double *q); +int rotate_quaternion_into_diamond_cubic_fundamental_zone(double *q); +int rotate_quaternion_into_icosahedral_fundamental_zone(double *q); +int rotate_quaternion_into_hcp_fundamental_zone(double *q); +int rotate_quaternion_into_hcp_conventional_fundamental_zone(double *q); +int rotate_quaternion_into_diamond_hexagonal_fundamental_zone(double *q); -void normalize_quaternion(double* q); -void quaternion_to_rotation_matrix(double* q, double* U); -void rotation_matrix_to_quaternion(double* u, double* q); -double quat_dot(double* a, double* b); -double quat_misorientation(double* q1, double* q2); +void normalize_quaternion(double *q); +void quaternion_to_rotation_matrix(double *q, double *U); +void rotation_matrix_to_quaternion(double *u, double *q); +double quat_dot(double *a, double *b); +double quat_misorientation(double *q1, double *q2); -} +} // namespace ptm #endif - diff --git a/src/USER-PTM/ptm_structure_matcher.h b/src/USER-PTM/ptm_structure_matcher.h index 0196ea107b..a636a1b9d6 100644 --- a/src/USER-PTM/ptm_structure_matcher.h +++ b/src/USER-PTM/ptm_structure_matcher.h @@ -16,21 +16,22 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI namespace ptm { -typedef struct -{ - double rmsd; - double scale; - double q[4]; //rotation in quaternion form (rigid body transformation) - int8_t mapping[PTM_MAX_POINTS]; - const refdata_t* ref_struct; +typedef struct { + double rmsd; + double scale; + double q[4]; //rotation in quaternion form (rigid body transformation) + int8_t mapping[PTM_MAX_POINTS]; + const refdata_t *ref_struct; } result_t; -int match_general(const refdata_t* s, double (*ch_points)[3], double (*points)[3], convexhull_t* ch, result_t* res); -int match_fcc_hcp_ico(double (*ch_points)[3], double (*points)[3], int32_t flags, convexhull_t* ch, result_t* res); -int match_dcub_dhex(double (*ch_points)[3], double (*points)[3], int32_t flags, convexhull_t* ch, result_t* res); -int match_graphene(double (*points)[3], result_t* res); +int match_general(const refdata_t *s, double (*ch_points)[3], double (*points)[3], convexhull_t *ch, + result_t *res); +int match_fcc_hcp_ico(double (*ch_points)[3], double (*points)[3], int32_t flags, convexhull_t *ch, + result_t *res); +int match_dcub_dhex(double (*ch_points)[3], double (*points)[3], int32_t flags, convexhull_t *ch, + result_t *res); +int match_graphene(double (*points)[3], result_t *res); -} +} // namespace ptm #endif - diff --git a/src/USER-PTM/ptm_voronoi_cell.h b/src/USER-PTM/ptm_voronoi_cell.h index 138f290c42..6fea7a7175 100644 --- a/src/USER-PTM/ptm_voronoi_cell.h +++ b/src/USER-PTM/ptm_voronoi_cell.h @@ -40,6 +40,7 @@ works, incorporate into other computer software, distribute, and sublicense such enhancements or derivative works thereof, in binary and source code form. */ +// clang-format off // Voro++, a 3D cell-based Voronoi library // @@ -362,3 +363,4 @@ class voronoicell_neighbor : public voronoicell_base { #endif +// clang-format on diff --git a/src/USER-PTM/ptm_voronoi_config.h b/src/USER-PTM/ptm_voronoi_config.h index ca5dcd9559..44a0d89d14 100644 --- a/src/USER-PTM/ptm_voronoi_config.h +++ b/src/USER-PTM/ptm_voronoi_config.h @@ -40,7 +40,6 @@ works, incorporate into other computer software, distribute, and sublicense such enhancements or derivative works thereof, in binary and source code form. */ - // Voro++, a 3D cell-based Voronoi library // // Author : Chris H. Rycroft (LBL / UC Berkeley) @@ -59,53 +58,53 @@ namespace ptm_voro { // These constants set the initial memory allocation for the Voronoi cell /** The initial memory allocation for the number of vertices. */ -const int init_vertices=256; +const int init_vertices = 256; /** The initial memory allocation for the maximum vertex order. */ -const int init_vertex_order=64; +const int init_vertex_order = 64; /** The initial memory allocation for the number of regular vertices of order * 3. */ -const int init_3_vertices=256; +const int init_3_vertices = 256; /** The initial memory allocation for the number of vertices of higher order. */ -const int init_n_vertices=8; +const int init_n_vertices = 8; /** The initial buffer size for marginal cases used by the suretest class. */ -const int init_marginal=64; +const int init_marginal = 64; /** The initial size for the delete stack. */ -const int init_delete_size=256; +const int init_delete_size = 256; /** The initial size for the auxiliary delete stack. */ -const int init_delete2_size=256; +const int init_delete2_size = 256; /** The initial size for the wall pointer array. */ -const int init_wall_size=32; +const int init_wall_size = 32; /** The default initial size for the ordering class. */ -const int init_ordering_size=4096; +const int init_ordering_size = 4096; /** The initial size of the pre_container chunk index. */ -const int init_chunk_size=256; +const int init_chunk_size = 256; // If the initial memory is too small, the program dynamically allocates more. // However, if the limits below are reached, then the program bails out. /** The maximum memory allocation for the number of vertices. */ -const int max_vertices=16777216; +const int max_vertices = 16777216; /** The maximum memory allocation for the maximum vertex order. */ -const int max_vertex_order=2048; +const int max_vertex_order = 2048; /** The maximum memory allocation for the any particular order of vertex. */ -const int max_n_vertices=16777216; +const int max_n_vertices = 16777216; /** The maximum buffer size for marginal cases used by the suretest class. */ -const int max_marginal=16777216; +const int max_marginal = 16777216; /** The maximum size for the delete stack. */ -const int max_delete_size=16777216; +const int max_delete_size = 16777216; /** The maximum size for the auxiliary delete stack. */ -const int max_delete2_size=16777216; +const int max_delete2_size = 16777216; /** The maximum amount of particle memory allocated for a single region. */ -const int max_particle_memory=16777216; +const int max_particle_memory = 16777216; /** The maximum size for the wall pointer array. */ -const int max_wall_size=2048; +const int max_wall_size = 2048; /** The maximum size for the ordering class. */ -const int max_ordering_size=67108864; +const int max_ordering_size = 67108864; /** The maximum size for the pre_container chunk index. */ -const int max_chunk_size=65536; +const int max_chunk_size = 65536; /** The chunk size in the pre_container classes. */ -const int pre_container_chunk_size=1024; +const int pre_container_chunk_size = 1024; #ifndef VOROPP_VERBOSE /** Voro++ can print a number of different status and debugging messages to @@ -120,30 +119,30 @@ const int pre_container_chunk_size=1024; /** If a point is within this distance of a cutting plane, then the code * assumes that point exactly lies on the plane. */ -const double tolerance=1e-11; +const double tolerance = 1e-11; /** If a point is within this distance of a cutting plane, then the code stores * whether this point is inside, outside, or exactly on the cutting plane in * the marginal cases buffer, to prevent the test giving a different result on * a subsequent evaluation due to floating point rounding errors. */ -const double tolerance2=2e-11; +const double tolerance2 = 2e-11; /** The square of the tolerance, used when deciding whether some squared * quantities are large enough to be used. */ -const double tolerance_sq=tolerance*tolerance; +const double tolerance_sq = tolerance * tolerance; /** A large number that is used in the computation. */ -const double large_number=1e30; +const double large_number = 1e30; /** A radius to use as a placeholder when no other information is available. */ -const double default_radius=0.5; +const double default_radius = 0.5; /** The maximum number of shells of periodic images to test over. */ -const int max_unit_voro_shells=10; +const int max_unit_voro_shells = 10; /** A guess for the optimal number of particles per block, used to set up the * container grid. */ -const double optimal_particles=5.6; +const double optimal_particles = 5.6; /** If this is set to 1, then the code reports any instances of particles being * put outside of the container geometry. */ @@ -167,6 +166,6 @@ const double optimal_particles=5.6; * arguments passed to the command line utility. */ #define VOROPP_CMD_LINE_ERROR 4 -} +} // namespace ptm_voro #endif From e3c9e9c328549da67b1f13e524a77112be38a847 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 12 May 2021 09:13:47 -0400 Subject: [PATCH 018/125] document scalar output property of fix grem --- doc/src/fix_grem.rst | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/doc/src/fix_grem.rst b/doc/src/fix_grem.rst index e57f1889e1..85702b909f 100644 --- a/doc/src/fix_grem.rst +++ b/doc/src/fix_grem.rst @@ -92,6 +92,11 @@ The :doc:`thermo_modify ` *press* option is supported by this fix to add the rescaled kinetic pressure as part of :doc:`thermodynamic output `. +This fix computes a global scalar which can be accessed by various +:doc:`output commands `. The scalar is the effective +temperature :math:`T_{eff}`. The scalar value calculated by this +fix is "intensive". + Restrictions """""""""""" From a7b514e37333216f83131e5687d1f3bb45dcc946 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 12 May 2021 18:03:05 -0400 Subject: [PATCH 019/125] fix issue with breathe's doxygen to sphinx translation --- src/utils.h | 1 - 1 file changed, 1 deletion(-) diff --git a/src/utils.h b/src/utils.h index d60ba0a4f6..355d98fd3a 100644 --- a/src/utils.h +++ b/src/utils.h @@ -379,7 +379,6 @@ namespace LAMMPS_NS { :cpp:class:`Tokenizer`, :cpp:class:`ValueTokenizer` \endverbatim - * * \param text string that should be split * \return STL vector with the words */ From b21479e20a94e27986282a6e97ca1503abd8a9c4 Mon Sep 17 00:00:00 2001 From: Taylor Barnes Date: Mon, 14 May 2018 14:03:28 -0400 Subject: [PATCH 020/125] Added initial MolSSI Driver interface --- cmake/CMakeLists.txt | 6 +- cmake/Modules/Packages/USER-MDI.cmake | 66 ++ lib/mdi/.gitignore | 69 ++ lib/mdi/Install.py | 210 ++++++ lib/mdi/Makefile.g++ | 18 + lib/mdi/Makefile.gcc | 18 + lib/mdi/Makefile.icc | 18 + lib/mdi/Makefile.lammps.empty | 5 + lib/mdi/Makefile.mpi | 18 + src/.gitignore | 4 + src/Makefile | 9 +- src/USER-MDI/Install.sh | 68 ++ src/USER-MDI/fix_mdi_engine.cpp | 926 ++++++++++++++++++++++++++ src/USER-MDI/fix_mdi_engine.h | 137 ++++ src/USER-MDI/mdi_engine.cpp | 356 ++++++++++ src/USER-MDI/mdi_engine.h | 52 ++ src/main.cpp | 24 +- src/mdi_interface.h | 34 + 18 files changed, 2027 insertions(+), 11 deletions(-) create mode 100644 cmake/Modules/Packages/USER-MDI.cmake create mode 100644 lib/mdi/.gitignore create mode 100644 lib/mdi/Install.py create mode 100644 lib/mdi/Makefile.g++ create mode 100644 lib/mdi/Makefile.gcc create mode 100644 lib/mdi/Makefile.icc create mode 100644 lib/mdi/Makefile.lammps.empty create mode 100644 lib/mdi/Makefile.mpi create mode 100755 src/USER-MDI/Install.sh create mode 100644 src/USER-MDI/fix_mdi_engine.cpp create mode 100644 src/USER-MDI/fix_mdi_engine.h create mode 100644 src/USER-MDI/mdi_engine.cpp create mode 100644 src/USER-MDI/mdi_engine.h create mode 100644 src/mdi_interface.h diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b3dcd36913..b1cbf33c41 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -121,7 +121,7 @@ set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE PLUGIN QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD - USER-LB USER-MANIFOLD USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF + USER-LB USER-MANIFOLD USER-MDI USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-PACE USER-BROWNIAN) @@ -324,8 +324,8 @@ else() set(CUDA_REQUEST_PIC) endif() -foreach(PKG_WITH_INCL KSPACE PYTHON MLIAP VORONOI USER-COLVARS USER-MOLFILE USER-NETCDF USER-PLUMED USER-QMMM - USER-QUIP USER-SCAFACOS USER-SMD USER-VTK KIM LATTE MESSAGE MSCG COMPRESS USER-PACE) +foreach(PKG_WITH_INCL KSPACE PYTHON MLIAP VORONOI USER-COLVARS USER-MDI USER-MOLFILE USER-NETCDF USER-PLUMED + USER-QMMM USER-QUIP USER-SCAFACOS USER-SMD USER-VTK KIM LATTE MESSAGE MSCG COMPRESS USER-PACE) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() diff --git a/cmake/Modules/Packages/USER-MDI.cmake b/cmake/Modules/Packages/USER-MDI.cmake new file mode 100644 index 0000000000..b2030cc29a --- /dev/null +++ b/cmake/Modules/Packages/USER-MDI.cmake @@ -0,0 +1,66 @@ +find_package(mdi) +if(${mdi_FOUND}) + set(DOWNLOAD_MDI_DEFAULT OFF) +else() + set(DOWNLOAD_MDI_DEFAULT ON) +endif() +option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an already installed one" ${DOWNLOAD_MDI_DEFAULT}) +if(DOWNLOAD_MDI) + message(STATUS "MDI download requested - we will build our own") + set(mdi_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.2.7.tar.gz" CACHE STRING "URL for MDI tarball") + set(mdi_MD5 "2f3177b30ccdbd6ae28ea3bdd5fed0db" CACHE STRING "MD5 checksum for MDI tarball") + mark_as_advanced(mdi_URL) + mark_as_advanced(mdi_MD5) + + set(LAMMPS_LIB_MDI_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mdi) + + include(ExternalProject) + message(STATUS "Building mdi.") + ExternalProject_Add(mdi_external + URL ${mdi_URL} + URL_MD5 ${mdi_MD5} + UPDATE_COMMAND "" + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${LAMMPS_LIB_MDI_BIN_DIR} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} + -DCMAKE_INSTALL_LIBDIR=${CMAKE_INSTALL_LIBDIR} + -DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR} + -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS} + -DENABLE_OPENMP=${ENABLE_OPENMP} + -DENABLE_XHOST=${ENABLE_XHOST} + -DBUILD_FPIC=${BUILD_FPIC} + -DENABLE_GENERIC=${ENABLE_GENERIC} + -DLIBC_INTERJECT=${LIBC_INTERJECT} + -Dlanguage=C + CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS} + -DCMAKE_CXX_FLAGS:STRING=${CMAKE_CXX_FLAGS} + -DTargetOpenMP_FIND_COMPONENTS:STRING=C;CXX) + + # Link the lammps library against MDI + target_include_directories(lammps PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/include/mdi) + target_link_directories(lammps PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/lib/mdi) + target_link_libraries(lammps PRIVATE mdi) + + # Link the lammps executable against MDI + target_include_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/include/mdi) + target_link_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/lib/mdi) + target_link_libraries(lmp PRIVATE mdi) + + add_definitions(-DLMP_USER_MDI=1) + +else() + + find_package(mdi) + if(NOT mdi_FOUND) + message(FATAL_ERROR "MDI library not found. Help CMake to find it by setting mdi_LIBRARY and mdi_INCLUDE_DIR, or set DOWNLOAD_MDI=ON to download it") + endif() + + # Link the lammps library against MDI + target_include_directories(lammps PRIVATE ${mdi_INCLUDE_DIR}) + target_link_libraries(lammps PRIVATE ${mdi_LIBRARIES}) + + # Link the lammps executable against MDI + target_include_directories(lmp PRIVATE ${mdi_INCLUDE_DIR}) + target_link_libraries(lmp PRIVATE ${mdi_LIBRARIES}) + +endif() diff --git a/lib/mdi/.gitignore b/lib/mdi/.gitignore new file mode 100644 index 0000000000..7fcc712431 --- /dev/null +++ b/lib/mdi/.gitignore @@ -0,0 +1,69 @@ +# Prerequisites +*.d + +# Object files +*.o +*.ko +*.obj +*.elf + +# Linker output +*.ilk +*.map +*.exp + +# Precompiled Headers +*.gch +*.pch + +# Libraries +*.lib +*.a +*.la +*.lo + +# Shared objects (inc. Windows DLLs) +*.dll +*.so +*.so.* +*.dylib + +# Executables +*.exe +*.out +*.app +*.i*86 +*.x86_64 +*.hex + +# Debug files +*.dSYM/ +*.su +*.idb +*.pdb + +# Kernel Module Compile Results +*.mod* +*.cmd +.tmp_versions/ +modules.order +Module.symvers +Mkfile.old +dkms.conf + +# Emacs temporary files +*~ + +# MacOS +.DS_Store + +# pip +*.egg-info + +# MDI files +MDI_Library/ +build/ +libmdi.a +mdi.h +includelink +liblink \ No newline at end of file diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py new file mode 100644 index 0000000000..b2dba5b400 --- /dev/null +++ b/lib/mdi/Install.py @@ -0,0 +1,210 @@ +#!/usr/bin/env python + +# install.py tool to do a generic build of a library +# soft linked to by many of the lib/Install.py files +# used to automate the steps described in the corresponding lib/README + +from __future__ import print_function +import sys,os,subprocess +import glob + +sys.path.append('..') +from install_helpers import checkmd5sum + +# help message + +help = """ +Syntax from src dir: make lib-libname args="-m machine -e suffix" +Syntax from lib dir: python Install.py -m machine -e suffix + +libname = name of lib dir (e.g. atc, h5md, meam, poems, etc) +specify -m and optionally -e, order does not matter + + -m = peform a clean followed by "make -f Makefile.machine" + machine = suffix of a lib/Makefile.* file + -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix + does not alter existing Makefile.machine + +Examples: + +make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src +make lib-colvars args="-m mpi" # build USER-COLVARS lib with same settings as in the mpi Makefile in src +make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (using Intel Fortran) +""" + +# settings + +version = "1.2.7" +url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version + +# known checksums for different MDI versions. used to validate the download. +checksums = { \ + '1.2.7' : '2f3177b30ccdbd6ae28ea3bdd5fed0db' \ + } + +# print error message or help + +def error(str=None): + if not str: print(help) + else: print("ERROR",str) + sys.exit() + + # expand to full path name +# process leading '~' or relative path + +def fullpath(path): + return os.path.abspath(os.path.expanduser(path)) + +def which(program): + def is_exe(fpath): + return os.path.isfile(fpath) and os.access(fpath, os.X_OK) + + fpath, fname = os.path.split(program) + if fpath: + if is_exe(program): + return program + else: + for path in os.environ["PATH"].split(os.pathsep): + path = path.strip('"') + exe_file = os.path.join(path, program) + if is_exe(exe_file): + return exe_file + + return None + +def geturl(url,fname): + success = False + + if which('curl') != None: + cmd = 'curl -L -o "%s" %s' % (fname,url) + try: + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + success = True + except subprocess.CalledProcessError as e: + print("Calling curl failed with: %s" % e.output.decode('UTF-8')) + + if not success and which('wget') != None: + cmd = 'wget -O "%s" %s' % (fname,url) + try: + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + success = True + except subprocess.CalledProcessError as e: + print("Calling wget failed with: %s" % e.output.decode('UTF-8')) + + if not success: + error("Failed to download source code with 'curl' or 'wget'") + return + +# parse args + +args = sys.argv[1:] +nargs = len(args) +if nargs == 0: error() + +machine = None +extraflag = 0 + +iarg = 0 +while iarg < nargs: + if args[iarg] == "-m": + if iarg+2 > nargs: error() + machine = args[iarg+1] + iarg += 2 + elif args[iarg] == "-e": + if iarg+2 > nargs: error() + extraflag = 1 + suffix = args[iarg+1] + iarg += 2 + else: error() + +# set lib from working dir + +cwd = os.getcwd() +lib = os.path.basename(cwd) + +# download and unpack MDI_Library tarball + +homepath = "." +homedir = "%s/MDI_Library" % homepath + +print("Downloading MDI_Library ...") +mditar = "%s/v%s.tar.gz" % (homepath,version) +geturl(url, mditar) + +# verify downloaded archive integrity via md5 checksum, if known. +if version in checksums: + if not checkmd5sum(checksums[version], mditar): + sys.exit("Checksum for MDI library does not match") + +print("Unpacking MDI_Library tarball ...") +if os.path.exists("%s/v%s" % (homepath,version)): + cmd = 'rm -rf "%s/v%s"' % (homepath,version) + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) +cmd = 'cd "%s"; tar -xzvf v%s.tar.gz' % (homepath,version) +subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) +os.remove("%s/v%s.tar.gz" % (homepath,version)) +if os.path.basename(homedir) != version: + if os.path.exists(homedir): + cmd = 'rm -rf "%s"' % homedir + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + os.rename("%s/MDI_Library-%s" % (homepath,version),homedir) + +# create Makefile.auto as copy of Makefile.machine +# reset EXTRAMAKE if requested + +if not os.path.exists("Makefile.%s" % machine): + error("lib/%s/Makefile.%s does not exist" % (lib,machine)) + +lines = open("Makefile.%s" % machine,'r').readlines() +fp = open("Makefile.auto",'w') + +has_extramake = False +for line in lines: + words = line.split() + if len(words) == 3 and words[0] == "EXTRAMAKE" and words[1] == '=': + has_extramake = True + if extraflag: + line = line.replace(words[2],"Makefile.lammps.%s" % suffix) + fp.write(line) + +fp.close() + +# make the library via Makefile.auto optionally with parallel make + +try: + import multiprocessing + n_cpus = multiprocessing.cpu_count() +except: + n_cpus = 1 + +print("Building lib%s.so ..." % lib) +cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus +txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT) +print(txt.decode('UTF-8')) + +# create 2 links in lib/mdi to MDI Library src dir + +print("Creating links to MDI Library include and lib files") +if os.path.isfile("includelink") or os.path.islink("includelink"): + os.remove("includelink") +if os.path.isfile("liblink") or os.path.islink("liblink"): + os.remove("liblink") +os.symlink(os.path.join(homedir, 'MDI_Library'), 'includelink') +os.symlink(os.path.join(homepath, 'build', 'MDI_Library'), 'liblink') + +# Append the -rpath option to Makefile.lammps + +dir_path = os.path.dirname(os.path.realpath(__file__)) +rpath_option = "-Wl,-rpath=" + str(dir_path) + "/liblink" +makefile_lammps = open(str(dir_path) + "/Makefile.lammps", "a") +makefile_lammps.write(str(rpath_option) + "\n") +makefile_lammps.close() + + +shared_files = glob.glob( os.path.join( homepath, "liblink", "lib%s.so*" % lib) ) +if len(shared_files) > 0: + print("Build was successful") +else: + error("Build of lib/%s/lib%s.so was NOT successful" % (lib,lib)) +if has_extramake and not os.path.exists("Makefile.lammps"): + print("lib/%s/Makefile.lammps was NOT created" % lib) diff --git a/lib/mdi/Makefile.g++ b/lib/mdi/Makefile.g++ new file mode 100644 index 0000000000..15cc9c3a3b --- /dev/null +++ b/lib/mdi/Makefile.g++ @@ -0,0 +1,18 @@ +SHELL = /bin/sh + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.empty + +# ------ MAKE PROCEDURE ------ + +lib: $(OBJ) + mkdir -p build + cd build; cmake -Dlibtype=SHARED -Dlanguage=CXX -D CMAKE_C_COMPILER=gcc -D CMAKE_CXX_COMPILER=g++ ../MDI_Library; make + @cp $(EXTRAMAKE) Makefile.lammps + +# ------ CLEAN ------ + +clean: + -rm *.o *.h $(LIB) + -rm -r build diff --git a/lib/mdi/Makefile.gcc b/lib/mdi/Makefile.gcc new file mode 100644 index 0000000000..ef8a96f5ad --- /dev/null +++ b/lib/mdi/Makefile.gcc @@ -0,0 +1,18 @@ +SHELL = /bin/sh + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.empty + +# ------ MAKE PROCEDURE ------ + +lib: $(OBJ) + mkdir -p build + cd build; cmake -Dlibtype=SHARED -Dlanguage=C -D CMAKE_C_COMPILER=gcc ../MDI_Library; make + @cp $(EXTRAMAKE) Makefile.lammps + +# ------ CLEAN ------ + +clean: + -rm *.o *.h $(LIB) + -rm -r build diff --git a/lib/mdi/Makefile.icc b/lib/mdi/Makefile.icc new file mode 100644 index 0000000000..d70ff28f97 --- /dev/null +++ b/lib/mdi/Makefile.icc @@ -0,0 +1,18 @@ +SHELL = /bin/sh + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.empty + +# ------ MAKE PROCEDURE ------ + +lib: $(OBJ) + mkdir -p build + cd build; cmake -Dlibtype=SHARED -Dlanguage=C -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icc ../MDI_Library; make + @cp $(EXTRAMAKE) Makefile.lammps + +# ------ CLEAN ------ + +clean: + -rm *.o *.h $(LIB) + -rm -r build diff --git a/lib/mdi/Makefile.lammps.empty b/lib/mdi/Makefile.lammps.empty new file mode 100644 index 0000000000..3aabe162d2 --- /dev/null +++ b/lib/mdi/Makefile.lammps.empty @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +mdi_SYSINC = +mdi_SYSLIB = +mdi_SYSPATH = \ No newline at end of file diff --git a/lib/mdi/Makefile.mpi b/lib/mdi/Makefile.mpi new file mode 100644 index 0000000000..cff60f5e0b --- /dev/null +++ b/lib/mdi/Makefile.mpi @@ -0,0 +1,18 @@ +SHELL = /bin/sh + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.empty + +# ------ MAKE PROCEDURE ------ + +lib: $(OBJ) + mkdir -p build + cd build; cmake -Dlibtype=SHARED -Dlanguage=CXX -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make + @cp $(EXTRAMAKE) Makefile.lammps + +# ------ CLEAN ------ + +clean: + -rm *.o *.h $(LIB) + -rm -r build diff --git a/src/.gitignore b/src/.gitignore index 20a0bde94e..bad9d70360 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -627,6 +627,8 @@ /fix_lb_viscous.h /fix_load_report.cpp /fix_load_report.h +/fix_mdi_engine.cpp +/fix_mdi_engine.h /fix_meso.cpp /fix_meso.h /fix_meso_move.cpp @@ -839,6 +841,8 @@ /lj_sdk_common.h /math_complex.h /math_vector.h +/mdi_engine.cpp +/mdi_engine.h /message.cpp /message.h /mgpt_*.cpp diff --git a/src/Makefile b/src/Makefile index 6523870d75..a0de708070 100644 --- a/src/Makefile +++ b/src/Makefile @@ -54,20 +54,21 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \ PACKUSER = user-adios user-atc user-awpmd user-brownian user-bocs user-cgdna \ user-cgsdk user-colvars user-diffraction user-dpd user-drude \ user-eff user-fep user-h5md user-intel user-lb user-manifold \ - user-meamc user-mesodpd user-mesont user-mgpt user-misc \ + user-mdi user-meamc user-mesodpd user-mesont user-mgpt user-misc \ user-mofff \user-molfile user-netcdf user-omp user-phonon \ user-pace user-plumed user-ptm user-qmmm user-qtb user-quip \ user-reaction user-reaxc user-scafacos user-smd user-smtbq \ user-sdpd user-sph user-tally user-uef user-vtk user-yaff PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems python voronoi \ - user-adios user-atc user-awpmd user-colvars user-h5md user-lb user-mesont \ - user-molfile user-netcdf user-pace user-plumed user-qmmm user-quip \ + user-adios user-atc user-awpmd user-colvars user-h5md user-lb user-mdi \ + user-mesont user-molfile user-netcdf user-pace user-plumed user-qmmm user-quip \ user-scafacos user-smd user-vtk PACKSYS = compress mpiio python user-lb -PACKINT = gpu kokkos message poems user-atc user-awpmd user-colvars user-mesont +PACKINT = gpu kokkos message poems user-atc user-awpmd user-colvars user-mesont \ + user-mdi PACKEXT = kim latte mscg voronoi \ user-adios user-h5md user-molfile user-netcdf user-pace user-plumed \ diff --git a/src/USER-MDI/Install.sh b/src/USER-MDI/Install.sh new file mode 100755 index 0000000000..7a1f0f6b9c --- /dev/null +++ b/src/USER-MDI/Install.sh @@ -0,0 +1,68 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# all package files with no dependencies + +for file in *.cpp *.h; do + test -f ${file} && action $file +done + +# edit 2 Makefile.package files to include/exclude package info + +if (test $1 = 1) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*mdi[^ \t]* //g' ../Makefile.package + sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/mdi/includelink -DLMP_USER_MDI |' ../Makefile.package + sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/mdi/liblink |' ../Makefile.package + sed -i -e 's|^PKG_LIB =[ \t]*|&-lmdi |' ../Makefile.package + sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(mdi_SYSINC) |' ../Makefile.package + sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(mdi_SYSLIB) |' ../Makefile.package + sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(mdi_SYSPATH) |' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^include.*mdi.*$/d' ../Makefile.package.settings + # multiline form needed for BSD sed on Macs + sed -i -e '4 i \ +include ..\/..\/lib\/mdi\/Makefile.lammps +' ../Makefile.package.settings + + fi + +elif (test $1 = 0) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*mdi[^ \t]* //g' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^include.*mdi.*$/d' ../Makefile.package.settings + fi + +fi diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp new file mode 100644 index 0000000000..8c0e2b2072 --- /dev/null +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -0,0 +1,926 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Taylor Barnes (MolSSI) + MolSSI Driver Interface (MDI) support for LAMMPS +------------------------------------------------------------------------- */ + +#include "fix_mdi_engine.h" + +#include "atom.h" +#include "comm.h" +#include "compute.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "irregular.h" +#include "mdi.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "verlet.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace FixConst; + +/****************************************************************************/ + + +/*************************************************************** + * create class and parse arguments in LAMMPS script. Syntax: + * fix ID group-ID mdi_engine [couple ] + ***************************************************************/ +FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), + id_pe(NULL), pe(NULL), + id_ke(NULL), ke(NULL) +{ + + if (narg > 3) + error->all(FLERR,"Illegal fix mdi command"); + + // allocate arrays + memory->create(add_force,3*atom->natoms,"mdi:add_force"); + for (int i=0; i< 3*atom->natoms; i++) { + add_force[i] = 0.0; + } + + // create a new compute pe style + // id = fix-ID + pe, compute group = all + + master = (comm->me==0) ? 1 : 0; + + // create instance of the Irregular class + irregular = new Irregular(lmp); + + most_recent_init = 0; + exit_flag = false; + local_exit_flag = false; + target_command = new char[MDI_COMMAND_LENGTH+1]; + command = new char[MDI_COMMAND_LENGTH+1]; + current_node = new char[MDI_COMMAND_LENGTH]; + target_node = new char[MDI_COMMAND_LENGTH]; + strncpy(target_node, "\0", MDI_COMMAND_LENGTH); + strncpy(current_node, "@DEFAULT", MDI_COMMAND_LENGTH); + + // create and add a compute for PE calculation + int n_pe = strlen(id) + 4; + id_pe = new char[n_pe]; + strcpy(id_pe,id); + strcat(id_pe,"_pe"); + char **newarg_pe = new char*[3]; + newarg_pe[0] = id_pe; + newarg_pe[1] = (char *) "all"; + newarg_pe[2] = (char *) "pe"; + modify->add_compute(3,newarg_pe); + delete [] newarg_pe; + + // create and add a compute for KE calculation + int n_ke = strlen(id) + 4; + id_ke = new char[n_ke]; + strcpy(id_ke,id); + strcat(id_ke,"_ke"); + char **newarg_ke = new char*[3]; + newarg_ke[0] = id_ke; + newarg_ke[1] = (char *) "all"; + newarg_ke[2] = (char *) "ke"; + modify->add_compute(3,newarg_ke); + delete [] newarg_ke; + + // accept a communicator to the driver + int ierr; + if (master) { + MDI_Accept_Communicator(&driver_socket); + if (driver_socket <= 0) + error->all(FLERR,"Unable to connect to driver"); + } else driver_socket=0; + +} + +/********************************* + * Clean up on deleting the fix. * + *********************************/ +FixMDIEngine::~FixMDIEngine() +{ + modify->delete_compute(id_pe); + modify->delete_compute(id_ke); + delete irregular; + delete [] id_pe; + delete [] id_ke; + delete [] target_command; + delete [] command; +} + +/* ---------------------------------------------------------------------- */ +int FixMDIEngine::setmask() +{ + int mask = 0; + + // MD masks + mask |= POST_INTEGRATE; + mask |= PRE_REVERSE; + mask |= POST_FORCE; + + // Minimizer masks + mask |= MIN_PRE_FORCE; + mask |= MIN_POST_FORCE; + + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::exchange_forces() +{ + double **f = atom->f; + const int * const mask = atom->mask; + const int nlocal = atom->nlocal; + + // add the forces from the driver + for (int i=0; i < nlocal; ++i) { + if (mask[i] & groupbit) { + f[i][0] += add_force[3*(atom->tag[i]-1)+0]; + f[i][1] += add_force[3*(atom->tag[i]-1)+1]; + f[i][2] += add_force[3*(atom->tag[i]-1)+2]; + } + } + +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::init() +{ + // Confirm that the required computes are available + int icompute_pe = modify->find_compute(id_pe); + if (icompute_pe < 0) + error->all(FLERR,"Potential energy ID for fix mdi does not exist"); + int icompute_ke = modify->find_compute(id_ke); + if (icompute_pe < 0) + error->all(FLERR,"Kinetic energy ID for fix mdi does not exist"); + + pe = modify->compute[icompute_pe]; + ke = modify->compute[icompute_ke]; + + return; + +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::setup(int vflag) +{ + //compute the potential energy + potential_energy = pe->compute_scalar(); + kinetic_energy = ke->compute_scalar(); + + // trigger potential energy computation on next timestep + pe->addstep(update->ntimestep+1); + ke->addstep(update->ntimestep+1); + + if ( most_recent_init == 1 ) { // md + // @PRE-FORCES + engine_mode("@PRE-FORCES"); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::min_setup(int vflag) +{ + potential_energy = pe->compute_scalar(); + kinetic_energy = ke->compute_scalar(); + + // trigger potential energy computation on next timestep + pe->addstep(update->ntimestep+1); + ke->addstep(update->ntimestep+1); + + // @FORCES + engine_mode("@FORCES"); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::post_integrate() +{ + engine_mode("@COORDS"); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::pre_reverse(int eflag, int vflag) +{ + // calculate the energy + potential_energy = pe->compute_scalar(); + kinetic_energy = ke->compute_scalar(); + + // @PRE-FORCES + engine_mode("@PRE-FORCES"); + + // trigger potential energy computation on next timestep + pe->addstep(update->ntimestep+1); + ke->addstep(update->ntimestep+1); +} + + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::min_pre_force(int vflag) +{ + // @COORDS + engine_mode("@COORDS"); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::min_post_force(int vflag) +{ + // calculate the energy + potential_energy = pe->compute_scalar(); + kinetic_energy = ke->compute_scalar(); + + // @FORCES + engine_mode("@FORCES"); + + // trigger potential energy computation on next timestep + pe->addstep(update->ntimestep+1); + ke->addstep(update->ntimestep+1); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::post_force(int vflag) +{ + if ( most_recent_init == 1 ) { // md + // @FORCES + engine_mode("@FORCES"); + } + else if ( most_recent_init == 2 ) { // optg + // @FORCES + engine_mode("@FORCES"); + } +} + +/* ---------------------------------------------------------------------- */ + +char *FixMDIEngine::engine_mode(const char *node) +{ + /* + if (screen) + fprintf(screen,"MDI ENGINE MODE: %i\n",node); + if (logfile) + fprintf(logfile,"MDI ENGINE MODE: %i\n",node); + */ + + // flag to indicate whether the engine should continue listening for commands at this node + strncpy(current_node, node, MDI_COMMAND_LENGTH); + if ( strcmp(target_node,"\0") != 0 and strcmp(target_node, current_node) != 0 ) { + local_exit_flag = true; + } + + /* ----------------------------------------------------------------- */ + // Answer commands from the driver + /* ----------------------------------------------------------------- */ + + while (not exit_flag and not local_exit_flag) { + + if (master) { + // read the next command from the driver + ierr = MDI_Recv_Command(command, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to receive command from driver"); + command[MDI_COMMAND_LENGTH]=0; + } + // broadcast the command to the other tasks + MPI_Bcast(command,MDI_COMMAND_LENGTH,MPI_CHAR,0,world); + + /* + if (screen) + fprintf(screen,"MDI command: %s\n",command); + if (logfile) + fprintf(logfile,"MDI command: %s:\n",command); + */ + + // confirm that this command is supported at this node + int command_exists = 0; + ierr = MDI_Check_Command_Exists(current_node, command, MDI_COMM_NULL, &command_exists); + if (ierr != 0) + error->all(FLERR,"Unable to check whether the current command is supported"); + if ( command_exists != 1 ) + error->all(FLERR,"Received a command that is not supported at the current node"); + + if (strcmp(command,"STATUS ") == 0 ) { + // send the calculation status to the driver + if (master) { + ierr = MDI_Send_Command("READY", driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to return status to driver"); + } + } + else if (strcmp(command,">NATOMS") == 0 ) { + // receive the number of atoms from the driver + if (master) { + ierr = MDI_Recv((char*) &atom->natoms, 1, MDI_INT, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to receive number of atoms from driver"); + } + MPI_Bcast(&atom->natoms,1,MPI_INT,0,world); + } + else if (strcmp(command,"natoms; + ierr = MDI_Send((char*) &mdi_natoms, 1, MDI_INT64_T, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send number of atoms to driver"); + } + } + else if (strcmp(command,"ntypes, 1, MDI_INT, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send number of atom types to driver"); + } + } + else if (strcmp(command,"COORDS") == 0 ) { + // receive the coordinate information + receive_coordinates(error); + } + else if (strcmp(command,"FORCES") == 0 ) { + // receive the forces from the driver + receive_forces(error); + } + else if (strcmp(command,"+FORCES") == 0 ) { + // receive additional forces from the driver + // these are added prior to SHAKE or other post-processing + add_forces(error); + } + else if (strcmp(command,"@INIT_MD") == 0 ) { + if ( most_recent_init != 0 ) { + error->all(FLERR,"MDI is already performing a simulation"); + } + + // initialize a new MD simulation + most_recent_init = 1; + local_exit_flag = true; + } + else if (strcmp(command,"@INIT_OPTG") == 0 ) { + if ( most_recent_init != 0 ) { + error->all(FLERR,"MDI is already performing a simulation"); + } + + // initialize a new geometry optimization + most_recent_init = 2; + local_exit_flag = true; + //optg_init(error); + } + else if (strcmp(command,"@") == 0 ) { + strncpy(target_node, "\0", MDI_COMMAND_LENGTH); + local_exit_flag = true; + } + else if (strcmp(command,"<@") == 0 ) { + if (master) { + ierr = MDI_Send(current_node, MDI_NAME_LENGTH, MDI_CHAR, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send node to driver"); + } + } + else if (strcmp(command,"etol = std::numeric_limits::max(); + update->ftol = std::numeric_limits::max(); + + // set the maximum number of force evaluations to 0 + update->max_eval = 0; + } + } + else if (strcmp(command,"EXIT") == 0 ) { + // exit the driver code + exit_flag = true; + + // are we in the middle of a geometry optimization? + if ( most_recent_init == 2 ) { + // ensure that the energy and force tolerances are met + update->etol = std::numeric_limits::max(); + update->ftol = std::numeric_limits::max(); + + // set the maximum number of force evaluations to 0 + update->max_eval = 0; + } + } + else { + // the command is not supported + error->all(FLERR,"Unknown command from driver"); + } + + // check if the target node is something other than the current node + if ( strcmp(target_node,"\0") != 0 and strcmp(target_node, current_node) != 0 ) { + local_exit_flag = true; + } + + } + + // a local exit has completed, so turn off the local exit flag + local_exit_flag = false; + + return command; + +} + + +void FixMDIEngine::receive_coordinates(Error* error) +{ + double posconv; + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + posconv=force->angstrom/angstrom_to_bohr; + + // create a buffer to hold the coordinates + double *buffer; + buffer = new double[3*atom->natoms]; + + if (master) { + ierr = MDI_Recv((char*) buffer, 3*atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to receive coordinates from driver"); + } + MPI_Bcast(buffer,3*atom->natoms,MPI_DOUBLE,0,world); + + // pick local atoms from the buffer + double **x = atom->x; + int *mask = atom->mask; + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + x[i][0]=buffer[3*(atom->tag[i]-1)+0]*posconv; + x[i][1]=buffer[3*(atom->tag[i]-1)+1]*posconv; + x[i][2]=buffer[3*(atom->tag[i]-1)+2]*posconv; + } + + // ensure atoms are in current box & update box via shrink-wrap + // has to be be done before invoking Irregular::migrate_atoms() + // since it requires atoms be inside simulation box + if (domain->triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + domain->reset_box(); + if (domain->triclinic) domain->lamda2x(atom->nlocal); + + // move atoms to new processors via irregular() + // only needed if migrate_check() says an atom moves to far + if (domain->triclinic) domain->x2lamda(atom->nlocal); + if (irregular->migrate_check()) irregular->migrate_atoms(); + if (domain->triclinic) domain->lamda2x(atom->nlocal); + + delete [] buffer; +} + + +void FixMDIEngine::send_coordinates(Error* error) +{ + double posconv; + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + posconv=force->angstrom/angstrom_to_bohr; + + double *coords; + double *coords_reduced; + + coords = new double[3*atom->natoms]; + coords_reduced = new double[3*atom->natoms]; + + // zero the coordinates array + for (int icoord = 0; icoord < 3*atom->natoms; icoord++) { + coords[icoord] = 0.0; + } + + // pick local atoms from the buffer + double **x = atom->x; + int *mask = atom->mask; + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + coords[3*(atom->tag[i]-1)+0] = x[i][0]/posconv; + coords[3*(atom->tag[i]-1)+1] = x[i][1]/posconv; + coords[3*(atom->tag[i]-1)+2] = x[i][2]/posconv; + } + + MPI_Reduce(coords, coords_reduced, 3*atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); + + if (master) { + ierr = MDI_Send((char*) coords_reduced, 3*atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send coordinates to driver"); + } + + delete [] coords; + delete [] coords_reduced; +} + + +void FixMDIEngine::send_charges(Error* error) +{ + double *charges; + double *charges_reduced; + + charges = new double[atom->natoms]; + charges_reduced = new double[atom->natoms]; + + // zero the charges array + for (int icharge = 0; icharge < atom->natoms; icharge++) { + charges[icharge] = 0.0; + } + + // pick local atoms from the buffer + double *charge = atom->q; + int *mask = atom->mask; + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + charges[atom->tag[i]-1] = charge[i]; + } + + MPI_Reduce(charges, charges_reduced, atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); + + if (master) { + ierr = MDI_Send((char*) charges_reduced, atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send charges to driver"); + } + + delete [] charges; + delete [] charges_reduced; +} + + +void FixMDIEngine::send_energy(Error* error) +{ + double kelvin_to_hartree; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + + double pe = potential_energy; + double ke = kinetic_energy; + double total_energy; + double *send_energy = &total_energy; + + // convert the energy to atomic units + pe *= kelvin_to_hartree/force->boltz; + ke *= kelvin_to_hartree/force->boltz; + total_energy = pe + ke; + + if (master) { + ierr = MDI_Send((char*) send_energy, 1, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send potential energy to driver"); + } +} + + +void FixMDIEngine::send_pe(Error* error) +{ + double kelvin_to_hartree; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + + double pe = potential_energy; + double *send_energy = &pe; + + // convert the energy to atomic units + pe *= kelvin_to_hartree/force->boltz; + + if (master) { + ierr = MDI_Send((char*) send_energy, 1, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send potential energy to driver"); + } +} + + +void FixMDIEngine::send_ke(Error* error) +{ + double kelvin_to_hartree; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + + double ke = kinetic_energy; + double *send_energy = &ke; + + // convert the energy to atomic units + ke *= kelvin_to_hartree/force->boltz; + + if (master) { + ierr = MDI_Send((char*) send_energy, 1, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send potential energy to driver"); + } +} + + +void FixMDIEngine::send_types(Error* error) +{ + int * const type = atom->type; + + if (master) { + ierr = MDI_Send((char*) type, atom->natoms, MDI_INT, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send atom types to driver"); + } +} + + +void FixMDIEngine::send_labels(Error* error) +{ + char *labels = new char[atom->natoms * MDI_LABEL_LENGTH]; + memset(labels, ' ', atom->natoms * MDI_LABEL_LENGTH); + + for (int iatom=0; iatom < atom->natoms; iatom++) { + std::string label = std::to_string( atom->type[iatom] ); + int label_len = std::min( int(label.length()), MDI_LABEL_LENGTH ); + strncpy(&labels[iatom * MDI_LABEL_LENGTH], label.c_str(), label_len); + } + + if (master) { + ierr = MDI_Send( labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send atom types to driver"); + } + + delete [] labels; +} + + +void FixMDIEngine::send_masses(Error* error) +{ + double * const mass = atom->mass; + int * const type = atom->type; + + if (master) { + double *mass_by_atom = new double[atom->natoms]; + for (int iatom=0; iatom < atom->natoms; iatom++) { + mass_by_atom[ atom->tag[iatom] - 1 ] = mass[ type[iatom] ]; + } + ierr = MDI_Send((char*) mass_by_atom, atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send atom masses to driver"); + delete [] mass_by_atom; + } + +} + + +void FixMDIEngine::send_forces(Error* error) +{ + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + double kelvin_to_hartree; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + + double potconv, posconv, forceconv; + potconv=kelvin_to_hartree/force->boltz; + posconv=force->angstrom/angstrom_to_bohr; + forceconv=potconv*posconv; + + double *forces; + double *forces_reduced; + double *x_buf; + + int *mask = atom->mask; + int nlocal = atom->nlocal; + + forces = new double[3*atom->natoms]; + forces_reduced = new double[3*atom->natoms]; + x_buf = new double[3*nlocal]; + + // zero the forces array + for (int iforce = 0; iforce < 3*atom->natoms; iforce++) { + forces[iforce] = 0.0; + } + + // if not at a node, calculate the forces + if ( strcmp(current_node, "@DEFAULT") == 0 ) { + // certain fixes, such as shake, move the coordinates + // to ensure that the coordinates do not change, store a copy + double **x = atom->x; + for (int i = 0; i < nlocal; i++) { + x_buf[3*i+0] = x[i][0]; + x_buf[3*i+1] = x[i][1]; + x_buf[3*i+2] = x[i][2]; + } + + // calculate the forces + update->whichflag = 1; // 1 for dynamics + update->nsteps = 1; + lmp->init(); + update->integrate->setup_minimal(1); + } + + // pick local atoms from the buffer + double **f = atom->f; + for (int i = 0; i < nlocal; i++) { + forces[3*(atom->tag[i]-1)+0] = f[i][0]*forceconv; + forces[3*(atom->tag[i]-1)+1] = f[i][1]*forceconv; + forces[3*(atom->tag[i]-1)+2] = f[i][2]*forceconv; + } + + // reduce the forces onto rank 0 + MPI_Reduce(forces, forces_reduced, 3*atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); + + // send the forces through MDI + if (master) { + ierr = MDI_Send((char*) forces_reduced, 3*atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send atom forces to driver"); + } + + if ( strcmp(current_node, "@DEFAULT") == 0 ) { + // restore the original set of coordinates + double **x_new = atom->x; + for (int i = 0; i < nlocal; i++) { + x_new[i][0] = x_buf[3*i+0]; + x_new[i][1] = x_buf[3*i+1]; + x_new[i][2] = x_buf[3*i+2]; + } + } + + delete [] forces; + delete [] forces_reduced; + delete [] x_buf; + +} + + +void FixMDIEngine::receive_forces(Error* error) +{ + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + double kelvin_to_hartree; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + + double potconv, posconv, forceconv; + potconv=kelvin_to_hartree/force->boltz; + posconv=force->angstrom/angstrom_to_bohr; + forceconv=potconv*posconv; + + double *forces; + forces = new double[3*atom->natoms]; + + if (master) { + ierr = MDI_Recv((char*) forces, 3*atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to receive atom forces to driver"); + } + MPI_Bcast(forces,3*atom->natoms,MPI_DOUBLE,0,world); + + // pick local atoms from the buffer + double **f = atom->f; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + f[i][0] = forces[3*(atom->tag[i]-1)+0]/forceconv; + f[i][1] = forces[3*(atom->tag[i]-1)+1]/forceconv; + f[i][2] = forces[3*(atom->tag[i]-1)+2]/forceconv; + } + + delete [] forces; +} + + +void FixMDIEngine::add_forces(Error* error) +{ + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + double kelvin_to_hartree; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + + double potconv, posconv, forceconv; + potconv=kelvin_to_hartree/force->boltz; + posconv=force->angstrom * angstrom_to_bohr; + forceconv=potconv*posconv; + + double *forces; + forces = new double[3*atom->natoms]; + + if (master) { + ierr = MDI_Recv((char*) forces, 3*atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to receive atom forces to driver"); + } + MPI_Bcast(forces,3*atom->natoms,MPI_DOUBLE,0,world); + + // pick local atoms from the buffer + double **f = atom->f; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + f[i][0] += forces[3*(atom->tag[i]-1)+0]/forceconv; + f[i][1] += forces[3*(atom->tag[i]-1)+1]/forceconv; + f[i][2] += forces[3*(atom->tag[i]-1)+2]/forceconv; + } + + delete [] forces; +} + + +void FixMDIEngine::send_cell(Error* error) +{ + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + + double celldata[9]; + + celldata[0] = domain->boxhi[0] - domain->boxlo[0]; + celldata[1] = 0.0; + celldata[2] = 0.0; + celldata[3] = domain->xy; + celldata[4] = domain->boxhi[1] - domain->boxlo[1]; + celldata[5] = 0.0; + celldata[6] = domain->xz; + celldata[7] = domain->yz; + celldata[8] = domain->boxhi[2] - domain->boxlo[2]; + /* + celldata[9 ] = domain->boxlo[0]; + celldata[10] = domain->boxlo[1]; + celldata[11] = domain->boxlo[2]; + */ + + // convert the units to bohr + double unit_conv = force->angstrom * angstrom_to_bohr; + for (int icell=0; icell < 9; icell++) { + celldata[icell] *= unit_conv; + } + + if (master) { + ierr = MDI_Send((char*) celldata, 9, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send cell dimensions to driver"); + } +} diff --git a/src/USER-MDI/fix_mdi_engine.h b/src/USER-MDI/fix_mdi_engine.h new file mode 100644 index 0000000000..fcb8f6c62a --- /dev/null +++ b/src/USER-MDI/fix_mdi_engine.h @@ -0,0 +1,137 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + + +#ifdef FIX_CLASS + +FixStyle(mdi/engine,FixMDIEngine) + +#else + +#ifndef LMP_FIX_MDI_ENGINE_H +#define LMP_FIX_MDI_ENGINE_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixMDIEngine : public Fix { + public: + FixMDIEngine(class LAMMPS *, int, char **); + ~FixMDIEngine(); + int setmask(); + void init(); + + char *engine_mode(const char *node); + + // receive and update forces + void setup(int); + void min_setup(int); + void post_integrate(); + void post_force(int); + void pre_reverse(int, int); + void min_pre_force(int); //@COORDS + void min_post_force(int); //@FORCES + + double *add_force; // stores forces added using +FORCE command + double potential_energy; // stores potential energy + double kinetic_energy; // stores kinetic energy + + // current command + char *command; + + protected: + void exchange_forces(); + + private: + int master, ierr; + int driver_socket; + int most_recent_init; // which MDI init command was most recently received? + // 0 - none + // 1 - MD + // 2 - OPTG + bool exit_flag; + bool local_exit_flag; + char *current_node; + char *target_node; // is the code supposed to advance to a particular node? + // 0 - none + // 1 - @COORDS (before pre-force calculation) + // 2 - @PRE-FORCES (before final force calculation) + // 3 - @FORCES (before time integration) + // -1 - after MD_INIT command + // -2 - after MD_INIT command followed by @PRE-FORCES (actually @INIT_OPTG?) + + // command to be executed at the target node + char *target_command; + + char *id_pe; + char *id_ke; + class Irregular *irregular; + class Minimize *minimizer; + class Compute *pe; + class Compute *ke; + void send_types(Error *); + void send_labels(Error *); + void send_masses(Error *); + void receive_coordinates(Error *); + void send_coordinates(Error *); + void send_charges(Error *); + void send_energy(Error *); + void send_forces(Error *); + void send_pe(Error *); + void send_ke(Error *); + void add_forces(Error *); + void receive_forces(Error *); + void send_cell(Error *); + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. + +E: Potential energy ID for fix mdi does not exist + +Self-explanatory. + +E: Cannot use MDI command without atom IDs + +Self-explanatory. + +E: MDI command requires consecutive atom IDs + +Self-explanatory. + +E: Unable to connect to driver + +Self-explanatory. + +E: Unable to ... driver + +Self-explanatory. + +E: Unknown command from driver + +The driver sent a command that is not supported by the LAMMPS +interface. In some cases this might be because a nonsensical +command was sent (i.e. "SCF"). In other cases, the LAMMPS +interface might benefit from being expanded. + +*/ diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp new file mode 100644 index 0000000000..f3403329af --- /dev/null +++ b/src/USER-MDI/mdi_engine.cpp @@ -0,0 +1,356 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Taylor Barnes (MolSSI) + MolSSI Driver Interface (MDI) support for LAMMPS +------------------------------------------------------------------------- */ + +#include "mdi_engine.h" + +#include "atom.h" +#include "error.h" +#include "fix_mdi_engine.h" +#include "force.h" +#include "mdi.h" +#include "min.h" +#include "minimize.h" +#include "modify.h" +#include "output.h" +#include "timer.h" +#include "update.h" +#include "verlet.h" + +#include +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +CommandMDIEngine::CommandMDIEngine(LAMMPS *lmp) : Command(lmp) { + return; +} + +CommandMDIEngine::~CommandMDIEngine() { + return; +} + +/* ---------------------------------------------------------------------- */ + +void CommandMDIEngine::command(int narg, char **arg) +{ + + // register the default node + MDI_Register_Node("@DEFAULT"); + MDI_Register_Command("@DEFAULT", "<@"); + MDI_Register_Command("@DEFAULT", "COORDS"); + MDI_Register_Command("@DEFAULT", "@INIT_MD"); + MDI_Register_Command("@DEFAULT", "@INIT_OPTG"); + MDI_Register_Command("@DEFAULT", "EXIT"); + + // register the MD initialization node + MDI_Register_Node("@INIT_MD"); + MDI_Register_Command("@INIT_MD", "<@"); + MDI_Register_Command("@INIT_MD", "COORDS"); + MDI_Register_Command("@INIT_MD", ">FORCES"); + MDI_Register_Command("@INIT_MD", "@"); + MDI_Register_Command("@INIT_MD", "@COORDS"); + MDI_Register_Command("@INIT_MD", "@DEFAULT"); + MDI_Register_Command("@INIT_MD", "@FORCES"); + MDI_Register_Command("@INIT_MD", "@PRE-FORCES"); + MDI_Register_Command("@INIT_MD", "EXIT"); + + // register the OPTG initialization node + MDI_Register_Node("@INIT_OPTG"); + MDI_Register_Command("@INIT_OPTG", "<@"); + MDI_Register_Command("@INIT_OPTG", "COORDS"); + MDI_Register_Command("@INIT_OPTG", ">FORCES"); + MDI_Register_Command("@INIT_OPTG", "@"); + MDI_Register_Command("@INIT_OPTG", "@COORDS"); + MDI_Register_Command("@INIT_OPTG", "@DEFAULT"); + MDI_Register_Command("@INIT_OPTG", "@FORCES"); + MDI_Register_Command("@INIT_OPTG", "EXIT"); + + // register the pre-forces node + MDI_Register_Node("@PRE-FORCES"); + MDI_Register_Command("@PRE-FORCES", "<@"); + MDI_Register_Command("@PRE-FORCES", "COORDS"); + MDI_Register_Command("@PRE-FORCES", ">FORCES"); + MDI_Register_Command("@PRE-FORCES", "@"); + MDI_Register_Command("@PRE-FORCES", "@COORDS"); + MDI_Register_Command("@PRE-FORCES", "@DEFAULT"); + MDI_Register_Command("@PRE-FORCES", "@FORCES"); + MDI_Register_Command("@PRE-FORCES", "@PRE-FORCES"); + MDI_Register_Command("@PRE-FORCES", "EXIT"); + + // register the forces node + MDI_Register_Node("@FORCES"); + MDI_Register_Callback("@FORCES", ">FORCES"); + MDI_Register_Command("@FORCES", "<@"); + MDI_Register_Command("@FORCES", "COORDS"); + MDI_Register_Command("@FORCES", ">FORCES"); + MDI_Register_Command("@FORCES", "@"); + MDI_Register_Command("@FORCES", "@COORDS"); + MDI_Register_Command("@FORCES", "@DEFAULT"); + MDI_Register_Command("@FORCES", "@FORCES"); + MDI_Register_Command("@FORCES", "@PRE-FORCES"); + MDI_Register_Command("@FORCES", "EXIT"); + + // register the coordinates node + MDI_Register_Node("@COORDS"); + MDI_Register_Command("@COORDS", "<@"); + MDI_Register_Command("@COORDS", "COORDS"); + MDI_Register_Command("@COORDS", ">FORCES"); + MDI_Register_Command("@COORDS", "@"); + MDI_Register_Command("@COORDS", "@COORDS"); + MDI_Register_Command("@COORDS", "@DEFAULT"); + MDI_Register_Command("@COORDS", "@FORCES"); + MDI_Register_Command("@COORDS", "@PRE-FORCES"); + MDI_Register_Command("@COORDS", "EXIT"); + + + // identify the mdi_engine fix + int ifix = modify->find_fix_by_style("mdi/engine"); + if (ifix < 0) error->all(FLERR,"The mdi_engine command requires the mdi/engine fix"); + mdi_fix = static_cast(modify->fix[ifix]); + + /* format for MDI Engine command: + * mdi_engine + */ + if (narg > 0) error->all(FLERR,"Illegal MDI command"); + + if (atom->tag_enable == 0) + error->all(FLERR,"Cannot use MDI command without atom IDs"); + + if (atom->tag_consecutive() == 0) + error->all(FLERR,"MDI command requires consecutive atom IDs"); + + // begin engine_mode + char *command = NULL; + while ( true ) { + // listen for MDI commands at the default command + // the response to most MDI commands is handled here + command = mdi_fix->engine_mode("@DEFAULT"); + + // MDI commands that involve large-scale program flow are handled here + if (strcmp(command,"@INIT_MD") == 0 ) { + // enter MD control loop + int received_exit = mdi_md(); + if ( received_exit == 1 ) { + return; + } + } + if (strcmp(command,"@INIT_OPTG") == 0 ) { + // enter minimizer control loop + int received_exit = mdi_optg(); + if ( received_exit == 1 ) { + return; + } + } + else if (strcmp(command,"EXIT") == 0 ) { + return; + } + else { + error->all(FLERR,fmt::format("MDI node exited with invalid command: {}",command)); + } + } + + return; +} + + + +int CommandMDIEngine::mdi_md() +{ + // initialize an MD simulation + update->whichflag = 1; // 1 for dynamics + timer->init_timeout(); + update->nsteps = 1; + update->ntimestep = 0; + update->firststep = update->ntimestep; + update->laststep = update->ntimestep + update->nsteps; + update->beginstep = update->firststep; + update->endstep = update->laststep; + lmp->init(); + + // the MD simulation is now at the @INIT_MD node + char *command = NULL; + command = mdi_fix->engine_mode("@INIT_MD"); + + if (strcmp(command,"@DEFAULT") == 0 ) { + // return, and flag for @DEFAULT node + return 0; + } + else if (strcmp(command,"EXIT") == 0 ) { + // return, and flag for global exit + return 1; + } + + // continue the MD simulation + update->integrate->setup(1); + + // the MD simulation is now at the @FORCES node + command = mdi_fix->engine_mode("@FORCES"); + + if (strcmp(command,"@DEFAULT") == 0 ) { + // return, and flag for @DEFAULT node + return 0; + } + else if (strcmp(command,"EXIT") == 0 ) { + // return, and flag for global exit + return 1; + } + + // do MD iterations until told to exit + while ( true ) { + + // run an MD timestep + update->whichflag = 1; // 1 for dynamics + timer->init_timeout(); + update->nsteps += 1; + update->laststep += 1; + update->endstep = update->laststep; + output->next = update->ntimestep + 1; + update->integrate->run(1); + + // get the most recent command the MDI engine received + command = mdi_fix->command; + + if (strcmp(command,"@DEFAULT") == 0 ) { + // return, and flag for @DEFAULT node + return 0; + } + else if (strcmp(command,"EXIT") == 0 ) { + // return, and flag for global exit + return 1; + } + + } + +} + + + +int CommandMDIEngine::mdi_optg() +{ + char *command = NULL; + + // create instance of the Minimizer class + Minimize *minimizer = new Minimize(lmp); + + // initialize the minimizer in a way that ensures optimization will continue until MDI exits + update->etol = std::numeric_limits::min(); + update->ftol = std::numeric_limits::min(); + update->nsteps = std::numeric_limits::max(); + update->max_eval = std::numeric_limits::max(); + + update->whichflag = 2; // 2 for minimization + update->beginstep = update->firststep = update->ntimestep; + update->endstep = update->laststep = update->firststep + update->nsteps; + lmp->init(); + + command = mdi_fix->engine_mode("@INIT_OPTG"); + + if (strcmp(command,"@DEFAULT") == 0 ) { + // return, and flag for @DEFAULT node + return 0; + } + else if (strcmp(command,"EXIT") == 0 ) { + // return, and flag for global exit + return 1; + } + + update->minimize->setup(); + command = mdi_fix->command; + + if (strcmp(command,"@DEFAULT") == 0 ) { + // return, and flag for @DEFAULT node + return 0; + } + else if (strcmp(command,"EXIT") == 0 ) { + // return, and flag for global exit + return 1; + } + + update->minimize->iterate(update->nsteps); + command = mdi_fix->command; + + if (strcmp(command,"@DEFAULT") == 0 ) { + // return, and flag for @DEFAULT node + return 0; + } + else if (strcmp(command,"EXIT") == 0 ) { + // return, and flag for global exit + return 1; + } + + error->all(FLERR,fmt::format("MDI reached end of OPTG simulation with invalid command: {}",command)); + return 0; +} diff --git a/src/USER-MDI/mdi_engine.h b/src/USER-MDI/mdi_engine.h new file mode 100644 index 0000000000..8e74e05e6a --- /dev/null +++ b/src/USER-MDI/mdi_engine.h @@ -0,0 +1,52 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMMAND_CLASS + +CommandStyle(mdi_engine,CommandMDIEngine) + +#else + +#ifndef LMP_COMMAND_MDI_ENGINE_H +#define LMP_COMMAND_MDI_ENGINE_H + +#include "command.h" + +namespace LAMMPS_NS { + + class CommandMDIEngine : public Command { + public: + CommandMDIEngine(class LAMMPS *); + virtual ~CommandMDIEngine(); + void command(int, char **); + int mdi_md(); + int mdi_optg(); + +private: + class FixMDIEngine *mdi_fix; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/main.cpp b/src/main.cpp index 26f12683b9..41f9cfc825 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -13,6 +13,7 @@ #include "lammps.h" #include "input.h" +#include "mdi_interface.h" #include #include @@ -35,6 +36,21 @@ int main(int argc, char **argv) { MPI_Init(&argc,&argv); + // initialize MDI + if ( MDI_Init(&argc,&argv) ) + MPI_Abort(MPI_COMM_WORLD, 1); + + // get the MPI communicator that spans all ranks running LAMMPS + // when using MDI, this may be a subset of MPI_COMM_WORLD + MPI_Comm lammps_comm = MPI_COMM_WORLD; + int mdi_flag; + if ( MDI_Initialized(&mdi_flag) ) + MPI_Abort(MPI_COMM_WORLD, 1); + if ( mdi_flag ) { + if ( MDI_MPI_get_world_comm( &lammps_comm ) ) + MPI_Abort(MPI_COMM_WORLD, 1); + } + // enable trapping selected floating point exceptions. // this uses GNU extensions and is only tested on Linux // therefore we make it depend on -D_GNU_SOURCE, too. @@ -49,13 +65,13 @@ int main(int argc, char **argv) #ifdef LAMMPS_EXCEPTIONS try { - LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD); + LAMMPS *lammps = new LAMMPS(argc,argv,lammps_comm); lammps->input->file(); delete lammps; } catch(LAMMPSAbortException &ae) { MPI_Abort(ae.universe, 1); } catch(LAMMPSException &e) { - MPI_Barrier(MPI_COMM_WORLD); + MPI_Barrier(lammps_comm); MPI_Finalize(); exit(1); } catch(fmt::format_error &fe) { @@ -65,7 +81,7 @@ int main(int argc, char **argv) } #else try { - LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD); + LAMMPS *lammps = new LAMMPS(argc,argv,lammps_comm); lammps->input->file(); delete lammps; } catch(fmt::format_error &fe) { @@ -74,6 +90,6 @@ int main(int argc, char **argv) exit(1); } #endif - MPI_Barrier(MPI_COMM_WORLD); + MPI_Barrier(lammps_comm); MPI_Finalize(); } diff --git a/src/mdi_interface.h b/src/mdi_interface.h new file mode 100644 index 0000000000..d76758253f --- /dev/null +++ b/src/mdi_interface.h @@ -0,0 +1,34 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_MDI_INTERFACE_H +#define LMP_MDI_INTERFACE_H + +#if defined(LMP_USER_MDI) + +// true interface to MDI +// used when MDI is installed + +#include "mdi.h" + +#else + +// dummy interface to MDI +// needed for compiling when MDI is not installed + + int MDI_Init(int* argc, char ***argv) {return 0;}; + int MDI_Initialized(int* flag) {return 0;}; + int MDI_MPI_get_world_comm(void* world_comm) {return 0;}; + +#endif +#endif From 63578e3f1091fd7fb5bc4c9505ef8133b4053afe Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Fri, 23 Apr 2021 14:39:02 -0400 Subject: [PATCH 021/125] Add MDI errors when using lj units --- src/USER-MDI/fix_mdi_engine.cpp | 74 +++++++++++++++++++++++++++++---- 1 file changed, 65 insertions(+), 9 deletions(-) diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index 8c0e2b2072..51938dbca6 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -503,6 +503,10 @@ char *FixMDIEngine::engine_mode(const char *node) void FixMDIEngine::receive_coordinates(Error* error) { + // unable to convert to atomic units if LAMMPS is using lj units + if (strcmp(update->unit_style,"lj") == 0) + error->all(FLERR,"The >COORDS MDI command does not support lj units"); + double posconv; double angstrom_to_bohr; MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); @@ -549,6 +553,10 @@ void FixMDIEngine::receive_coordinates(Error* error) void FixMDIEngine::send_coordinates(Error* error) { + // unable to convert to atomic units if LAMMPS is using lj units + if (strcmp(update->unit_style,"lj") == 0) + error->all(FLERR,"The unit_style,"lj") == 0) + error->all(FLERR,"The unit_style,"lj") == 0) + error->all(FLERR,"The unit_style,"lj") == 0) + error->all(FLERR,"The rmass; double * const mass = atom->mass; int * const type = atom->type; + int nlocal = atom->nlocal; - if (master) { - double *mass_by_atom = new double[atom->natoms]; - for (int iatom=0; iatom < atom->natoms; iatom++) { - mass_by_atom[ atom->tag[iatom] - 1 ] = mass[ type[iatom] ]; - } - ierr = MDI_Send((char*) mass_by_atom, atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"Unable to send atom masses to driver"); - delete [] mass_by_atom; + double *mass_by_atom = new double[atom->natoms]; + double *mass_by_atom_reduced = new double[atom->natoms]; + for (int iatom=0; iatom < atom->natoms; iatom++) { + mass_by_atom[iatom] = 0.0; } + // determine the atomic masses + if (rmass) { + for (int iatom=0; iatom < nlocal; iatom++) { + mass_by_atom[ atom->tag[iatom] - 1 ] = rmass[iatom]; + } + } + else { + for (int iatom=0; iatom < nlocal; iatom++) { + mass_by_atom[ atom->tag[iatom] - 1 ] = mass[ type[iatom] ]; + } + } + + MPI_Reduce(mass_by_atom, mass_by_atom_reduced, atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); + + // send the atomic masses to the driver + if (master) { + ierr = MDI_Send((char*) mass_by_atom_reduced, atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send atom masses to driver"); + } + + delete [] mass_by_atom; + delete [] mass_by_atom_reduced; } void FixMDIEngine::send_forces(Error* error) { + // unable to convert to atomic units if LAMMPS is using lj units + if (strcmp(update->unit_style,"lj") == 0) + error->all(FLERR,"The unit_style,"lj") == 0) + error->all(FLERR,"The >FORCES MDI command does not support lj units"); + double angstrom_to_bohr; MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); double kelvin_to_hartree; @@ -855,6 +903,10 @@ void FixMDIEngine::receive_forces(Error* error) void FixMDIEngine::add_forces(Error* error) { + // unable to convert to atomic units if LAMMPS is using lj units + if (strcmp(update->unit_style,"lj") == 0) + error->all(FLERR,"The >+FORCES MDI command does not support lj units"); + double angstrom_to_bohr; MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); double kelvin_to_hartree; @@ -892,6 +944,10 @@ void FixMDIEngine::add_forces(Error* error) void FixMDIEngine::send_cell(Error* error) { + // unable to convert to atomic units if LAMMPS is using lj units + if (strcmp(update->unit_style,"lj") == 0) + error->all(FLERR,"The Date: Fri, 23 Apr 2021 14:59:04 -0400 Subject: [PATCH 022/125] Improve MDI package install --- src/USER-MDI/Install.sh | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/USER-MDI/Install.sh b/src/USER-MDI/Install.sh index 7a1f0f6b9c..4f1ea6dfba 100755 --- a/src/USER-MDI/Install.sh +++ b/src/USER-MDI/Install.sh @@ -38,7 +38,9 @@ if (test $1 = 1) then if (test -e ../Makefile.package) then sed -i -e 's/[^ \t]*mdi[^ \t]* //g' ../Makefile.package - sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/mdi/includelink -DLMP_USER_MDI |' ../Makefile.package + sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/mdi/includelink |' ../Makefile.package + sed -i -e 's/[^ \t]*MDI[^ \t]* //' ../Makefile.package + sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_USER_MDI |' ../Makefile.package sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/mdi/liblink |' ../Makefile.package sed -i -e 's|^PKG_LIB =[ \t]*|&-lmdi |' ../Makefile.package sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(mdi_SYSINC) |' ../Makefile.package @@ -59,6 +61,7 @@ elif (test $1 = 0) then if (test -e ../Makefile.package) then sed -i -e 's/[^ \t]*mdi[^ \t]* //g' ../Makefile.package + sed -i -e 's/[^ \t]*MDI[^ \t]* //' ../Makefile.package fi if (test -e ../Makefile.package.settings) then From 43935724ba81c7543b199b9574c1468cabafffb8 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Fri, 23 Apr 2021 17:18:06 -0400 Subject: [PATCH 023/125] Fix bugs in MDI cmake config --- cmake/Modules/Packages/USER-MDI.cmake | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Packages/USER-MDI.cmake b/cmake/Modules/Packages/USER-MDI.cmake index b2030cc29a..3e93332bb2 100644 --- a/cmake/Modules/Packages/USER-MDI.cmake +++ b/cmake/Modules/Packages/USER-MDI.cmake @@ -46,8 +46,6 @@ if(DOWNLOAD_MDI) target_link_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/lib/mdi) target_link_libraries(lmp PRIVATE mdi) - add_definitions(-DLMP_USER_MDI=1) - else() find_package(mdi) @@ -57,10 +55,12 @@ else() # Link the lammps library against MDI target_include_directories(lammps PRIVATE ${mdi_INCLUDE_DIR}) - target_link_libraries(lammps PRIVATE ${mdi_LIBRARIES}) + target_link_libraries(lammps PRIVATE ${mdi_LIBRARY}) # Link the lammps executable against MDI target_include_directories(lmp PRIVATE ${mdi_INCLUDE_DIR}) - target_link_libraries(lmp PRIVATE ${mdi_LIBRARIES}) + target_link_libraries(lmp PRIVATE ${mdi_LIBRARY}) endif() + +add_definitions(-DLMP_USER_MDI=1) From 738fdc29014b75b3bc2e616b9a5a3026029ea785 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Mon, 26 Apr 2021 10:27:33 -0400 Subject: [PATCH 024/125] Simplify MDI add_compute calls --- src/USER-MDI/fix_mdi_engine.cpp | 24 ++++-------------------- 1 file changed, 4 insertions(+), 20 deletions(-) diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index 51938dbca6..a31b1bc194 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -78,28 +78,12 @@ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : strncpy(current_node, "@DEFAULT", MDI_COMMAND_LENGTH); // create and add a compute for PE calculation - int n_pe = strlen(id) + 4; - id_pe = new char[n_pe]; - strcpy(id_pe,id); - strcat(id_pe,"_pe"); - char **newarg_pe = new char*[3]; - newarg_pe[0] = id_pe; - newarg_pe[1] = (char *) "all"; - newarg_pe[2] = (char *) "pe"; - modify->add_compute(3,newarg_pe); - delete [] newarg_pe; + id_pe = utils::strdup(std::string(id) + "_pe"); + modify->add_compute(fmt::format("{} all pe",id_pe)); // create and add a compute for KE calculation - int n_ke = strlen(id) + 4; - id_ke = new char[n_ke]; - strcpy(id_ke,id); - strcat(id_ke,"_ke"); - char **newarg_ke = new char*[3]; - newarg_ke[0] = id_ke; - newarg_ke[1] = (char *) "all"; - newarg_ke[2] = (char *) "ke"; - modify->add_compute(3,newarg_ke); - delete [] newarg_ke; + id_ke = utils::strdup(std::string(id) + "_ke"); + modify->add_compute(fmt::format("{} all ke",id_ke)); // accept a communicator to the driver int ierr; From e465205c059e25f582151d0adb51c15b76258a0b Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Mon, 26 Apr 2021 12:18:57 -0400 Subject: [PATCH 025/125] Automatically add mdiengine fix --- src/USER-MDI/mdi_engine.cpp | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp index f3403329af..1fdf52f950 100644 --- a/src/USER-MDI/mdi_engine.cpp +++ b/src/USER-MDI/mdi_engine.cpp @@ -175,9 +175,16 @@ void CommandMDIEngine::command(int narg, char **arg) MDI_Register_Command("@COORDS", "@PRE-FORCES"); MDI_Register_Command("@COORDS", "EXIT"); + // if the mdi_engine fix is not already present, add it now + int ifix = modify->find_fix_by_style("mdi/engine"); + bool added_mdi_engine_fix = false; + if (ifix < 0) { + modify->add_fix("_mdiengine_ all mdi/engine"); + added_mdi_engine_fix = true; + } // identify the mdi_engine fix - int ifix = modify->find_fix_by_style("mdi/engine"); + ifix = modify->find_fix_by_style("mdi/engine"); if (ifix < 0) error->all(FLERR,"The mdi_engine command requires the mdi/engine fix"); mdi_fix = static_cast(modify->fix[ifix]); @@ -222,6 +229,9 @@ void CommandMDIEngine::command(int narg, char **arg) } } + // remove the mdi/engine fix + if (added_mdi_engine_fix) modify->delete_fix("_mdiengine_"); + return; } From 4a0b71f66b7522af063418a7865ff31fe14f6bd9 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Mon, 26 Apr 2021 15:28:59 -0400 Subject: [PATCH 026/125] Add MDI example --- examples/USER/mdi/README | 29 +++++++++++ examples/USER/mdi/Script.sh | 13 +++++ examples/USER/mdi/driver.py | 17 +++++++ examples/USER/mdi/lammps.data | 92 +++++++++++++++++++++++++++++++++++ examples/USER/mdi/lammps.in | 28 +++++++++++ 5 files changed, 179 insertions(+) create mode 100644 examples/USER/mdi/README create mode 100644 examples/USER/mdi/Script.sh create mode 100644 examples/USER/mdi/driver.py create mode 100644 examples/USER/mdi/lammps.data create mode 100644 examples/USER/mdi/lammps.in diff --git a/examples/USER/mdi/README b/examples/USER/mdi/README new file mode 100644 index 0000000000..ba8ddc3c5b --- /dev/null +++ b/examples/USER/mdi/README @@ -0,0 +1,29 @@ +This dir contains scripts that demonstrate how to use LAMMPS as an +MDI engine. LAMMPS as an engine performs the MD timestepping. +The driver is a simple Python script. Every timestep the driver +sends one or more commands to LAMMPS. + +See the MDI package documentation Build_extras.html#mdi and +Build_extras.html#mdi for more details on how the LAMMPS MDI +implementation works. + +-------------- + +NOTE: the Script.sh file has comands to perform all the +runs listed below. + +-------------- + +File or ZMQ or mpi/two modes of messaging: + +% mpirun -np 1 lmp_mpi -v mode file -log log.client -in in.message.client & +% mpirun -np 2 lmp_mpi -v mode file -log log.server -in in.message.server + +% mpirun -np 4 lmp_mpi -v mode zmq -log log.client -in in.message.client & +% mpirun -np 1 lmp_mpi -v mode zmq -log log.server -in in.message.server + +% mpirun -np 2 lmp_mpi -v mode mpitwo -log log.client -in in.message.client & +% mpirun -np 4 lmp_mpi -v mode mpitwo -log log.server -in in.message.server + +Or run with in.message.tilt.client/server. +Don't run the tilt files with the "file" mode; they run too slow. diff --git a/examples/USER/mdi/Script.sh b/examples/USER/mdi/Script.sh new file mode 100644 index 0000000000..4894f82e2a --- /dev/null +++ b/examples/USER/mdi/Script.sh @@ -0,0 +1,13 @@ +#!/bin/bash +# sample launch scripts + +# TCP, running LAMMPS on one proc + +python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & +../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -in lammps.in > lammps.out & +wait + + +# MPI, running LAMMPS on one proc + +mpirun -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : -n 1 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI" diff --git a/examples/USER/mdi/driver.py b/examples/USER/mdi/driver.py new file mode 100644 index 0000000000..fd478b92b7 --- /dev/null +++ b/examples/USER/mdi/driver.py @@ -0,0 +1,17 @@ +import sys +import mdi + +# Initialize the MDI Library +mdi.MDI_Init(sys.argv[2]) + +# Connect to the engine +comm = mdi.MDI_Accept_communicator() + +# Determine the name of the engine +mdi.MDI_Send_Command(" Date: Mon, 26 Apr 2021 16:41:24 -0400 Subject: [PATCH 027/125] Add additional MDI examples --- examples/USER/mdi/Script.sh | 17 ++++++++++++++++- examples/USER/mdi/driver.py | 7 +++++++ 2 files changed, 23 insertions(+), 1 deletion(-) diff --git a/examples/USER/mdi/Script.sh b/examples/USER/mdi/Script.sh index 4894f82e2a..6720c5964d 100644 --- a/examples/USER/mdi/Script.sh +++ b/examples/USER/mdi/Script.sh @@ -1,6 +1,7 @@ #!/bin/bash # sample launch scripts + # TCP, running LAMMPS on one proc python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & @@ -8,6 +9,20 @@ python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & wait +# TCP, running LAMMPS on two procs + +python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & +mpiexec -n 2 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -in lammps.in > lammps.out & +wait + + # MPI, running LAMMPS on one proc -mpirun -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : -n 1 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI" +mpiexec -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : \ + -n 1 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI -out lammps.out" -in lammps.in + + +# MPI, running LAMMPS on two procs + +mpirun -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : \ + -n 2 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI -out lammps.out" -in lammps.in diff --git a/examples/USER/mdi/driver.py b/examples/USER/mdi/driver.py index fd478b92b7..934f6f7be1 100644 --- a/examples/USER/mdi/driver.py +++ b/examples/USER/mdi/driver.py @@ -1,6 +1,13 @@ import sys import mdi +use_mpi4py = False +try: + from mpi4py import MPI + use_mpi4py = True +except: + pass + # Initialize the MDI Library mdi.MDI_Init(sys.argv[2]) From b95fa003f5fb1b47ed8e11d8b1d398a4ccd80632 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Mon, 26 Apr 2021 18:12:30 -0400 Subject: [PATCH 028/125] Add support for MDI Plugin System --- src/library.cpp | 51 +++++++++++++++++++++++++++++++++++++++++++++ src/library.h | 6 ++++++ src/mdi_interface.h | 2 ++ 3 files changed, 59 insertions(+) diff --git a/src/library.cpp b/src/library.cpp index 2e2f7a3d0d..dfcea8d543 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -31,6 +31,7 @@ #include "group.h" #include "info.h" #include "input.h" +#include "mdi_interface.h" #include "memory.h" #include "modify.h" #include "molecule.h" @@ -4975,6 +4976,56 @@ int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) { return 0; } +// ---------------------------------------------------------------------- +// MDI functions +// ---------------------------------------------------------------------- +int MDI_Plugin_init_lammps() { + // initialize MDI + int mdi_argc; + char** mdi_argv; + if ( MDI_Plugin_get_argc(&mdi_argc) ) + MPI_Abort(MPI_COMM_WORLD, 1); + if ( MDI_Plugin_get_argv(&mdi_argv) ) + MPI_Abort(MPI_COMM_WORLD, 1); + if ( MDI_Init(&mdi_argc, &mdi_argv) ) + MPI_Abort(MPI_COMM_WORLD, 1); + + // get the MPI intra-communicator for this code + MPI_Comm mpi_world_comm = MPI_COMM_WORLD; + if ( MDI_MPI_get_world_comm(&mpi_world_comm) ) + MPI_Abort(MPI_COMM_WORLD, 1); + + // find the -in argument + int iarg = 0; + char *filename; + bool found_filename = false; + while( iarg < mdi_argc && !found_filename ) { + if (strcmp(mdi_argv[iarg],"-in") == 0 || + strcmp(mdi_argv[iarg],"-i") == 0) { + if (iarg+2 > mdi_argc) + MPI_Abort(MPI_COMM_WORLD, 1); + filename = mdi_argv[iarg+1]; + found_filename = true; + + // remove -in argument from the command list + mdi_argc -= 2; + for (int jarg=iarg; jarg < mdi_argc; jarg++) { + mdi_argv[jarg] = mdi_argv[jarg+2]; + } + } + iarg++; + } + if (!found_filename) + MPI_Abort(MPI_COMM_WORLD, 1); + + // create and run a LAMMPS instance + LAMMPS *lmp = (LAMMPS*) lammps_open(mdi_argc, mdi_argv, mpi_world_comm, NULL); + lammps_file(lmp, filename); + lammps_close(lmp); + + return 0; +} + // Local Variables: // fill-column: 72 // End: diff --git a/src/library.h b/src/library.h index a199c86652..c3dcf330dd 100644 --- a/src/library.h +++ b/src/library.h @@ -243,6 +243,12 @@ void lammps_force_timeout(void *handle); int lammps_has_error(void *handle); int lammps_get_last_error_message(void *handle, char *buffer, int buf_size); +/* ---------------------------------------------------------------------- + * MDI functions + * ---------------------------------------------------------------------- */ +int MDI_Plugin_init_lammps(); + + #ifdef __cplusplus } #endif diff --git a/src/mdi_interface.h b/src/mdi_interface.h index d76758253f..825e9541dc 100644 --- a/src/mdi_interface.h +++ b/src/mdi_interface.h @@ -29,6 +29,8 @@ int MDI_Init(int* argc, char ***argv) {return 0;}; int MDI_Initialized(int* flag) {return 0;}; int MDI_MPI_get_world_comm(void* world_comm) {return 0;}; + int MDI_Plugin_get_argc(int* argc) {return 0;}; + int MDI_Plugin_get_argv(char*** argv) {return 0;}; #endif #endif From e053619eed2b308be689261d9568e25d7d707691 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Tue, 27 Apr 2021 10:19:01 -0400 Subject: [PATCH 029/125] Add call to MDI_Set_execute_command --- src/USER-MDI/fix_mdi_engine.cpp | 381 ++++++++++++++++---------------- src/USER-MDI/fix_mdi_engine.h | 2 + src/library.cpp | 19 +- src/library.h | 3 + 4 files changed, 218 insertions(+), 187 deletions(-) diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index a31b1bc194..bec2272cd9 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -25,7 +25,7 @@ #include "error.h" #include "force.h" #include "irregular.h" -#include "mdi.h" +#include "library.h" #include "memory.h" #include "modify.h" #include "update.h" @@ -261,6 +261,191 @@ void FixMDIEngine::post_force(int vflag) /* ---------------------------------------------------------------------- */ +int FixMDIEngine::execute_command(const char *command, MDI_Comm driver_socket) +{ + /* + if (screen) + fprintf(screen,"MDI command: %s\n",command); + if (logfile) + fprintf(logfile,"MDI command: %s:\n",command); + */ + + // confirm that this command is supported at this node + int command_exists = 0; + ierr = MDI_Check_Command_Exists(current_node, command, MDI_COMM_NULL, &command_exists); + if (ierr != 0) + error->all(FLERR,"Unable to check whether the current command is supported"); + if ( command_exists != 1 ) + error->all(FLERR,"Received a command that is not supported at the current node"); + + if (strcmp(command,"STATUS ") == 0 ) { + // send the calculation status to the driver + if (master) { + ierr = MDI_Send_Command("READY", driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to return status to driver"); + } + } + else if (strcmp(command,">NATOMS") == 0 ) { + // receive the number of atoms from the driver + if (master) { + ierr = MDI_Recv((char*) &atom->natoms, 1, MDI_INT, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to receive number of atoms from driver"); + } + MPI_Bcast(&atom->natoms,1,MPI_INT,0,world); + } + else if (strcmp(command,"natoms; + ierr = MDI_Send((char*) &mdi_natoms, 1, MDI_INT64_T, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send number of atoms to driver"); + } + } + else if (strcmp(command,"ntypes, 1, MDI_INT, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send number of atom types to driver"); + } + } + else if (strcmp(command,"COORDS") == 0 ) { + // receive the coordinate information + receive_coordinates(error); + } + else if (strcmp(command,"FORCES") == 0 ) { + // receive the forces from the driver + receive_forces(error); + } + else if (strcmp(command,"+FORCES") == 0 ) { + // receive additional forces from the driver + // these are added prior to SHAKE or other post-processing + add_forces(error); + } + else if (strcmp(command,"@INIT_MD") == 0 ) { + if ( most_recent_init != 0 ) { + error->all(FLERR,"MDI is already performing a simulation"); + } + + // initialize a new MD simulation + most_recent_init = 1; + local_exit_flag = true; + } + else if (strcmp(command,"@INIT_OPTG") == 0 ) { + if ( most_recent_init != 0 ) { + error->all(FLERR,"MDI is already performing a simulation"); + } + + // initialize a new geometry optimization + most_recent_init = 2; + local_exit_flag = true; + //optg_init(error); + } + else if (strcmp(command,"@") == 0 ) { + strncpy(target_node, "\0", MDI_COMMAND_LENGTH); + local_exit_flag = true; + } + else if (strcmp(command,"<@") == 0 ) { + if (master) { + ierr = MDI_Send(current_node, MDI_NAME_LENGTH, MDI_CHAR, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to send node to driver"); + } + } + else if (strcmp(command,"etol = std::numeric_limits::max(); + update->ftol = std::numeric_limits::max(); + + // set the maximum number of force evaluations to 0 + update->max_eval = 0; + } + } + else if (strcmp(command,"EXIT") == 0 ) { + // exit the driver code + exit_flag = true; + + // are we in the middle of a geometry optimization? + if ( most_recent_init == 2 ) { + // ensure that the energy and force tolerances are met + update->etol = std::numeric_limits::max(); + update->ftol = std::numeric_limits::max(); + + // set the maximum number of force evaluations to 0 + update->max_eval = 0; + } + } + else { + // the command is not supported + error->all(FLERR,"Unknown command from driver"); + } + + return 0; +} + +/* ---------------------------------------------------------------------- */ + char *FixMDIEngine::engine_mode(const char *node) { /* @@ -276,199 +461,25 @@ char *FixMDIEngine::engine_mode(const char *node) local_exit_flag = true; } + // register the execute_command function with MDI + MDI_Set_execute_command_func(lammps_execute_mdi_command, this); + /* ----------------------------------------------------------------- */ // Answer commands from the driver /* ----------------------------------------------------------------- */ while (not exit_flag and not local_exit_flag) { - if (master) { - // read the next command from the driver - ierr = MDI_Recv_Command(command, driver_socket); - if (ierr != 0) - error->all(FLERR,"Unable to receive command from driver"); - command[MDI_COMMAND_LENGTH]=0; - } + // read the next command from the driver + ierr = MDI_Recv_Command(command, driver_socket); + if (ierr != 0) + error->all(FLERR,"Unable to receive command from driver"); + // broadcast the command to the other tasks MPI_Bcast(command,MDI_COMMAND_LENGTH,MPI_CHAR,0,world); - /* - if (screen) - fprintf(screen,"MDI command: %s\n",command); - if (logfile) - fprintf(logfile,"MDI command: %s:\n",command); - */ - - // confirm that this command is supported at this node - int command_exists = 0; - ierr = MDI_Check_Command_Exists(current_node, command, MDI_COMM_NULL, &command_exists); - if (ierr != 0) - error->all(FLERR,"Unable to check whether the current command is supported"); - if ( command_exists != 1 ) - error->all(FLERR,"Received a command that is not supported at the current node"); - - if (strcmp(command,"STATUS ") == 0 ) { - // send the calculation status to the driver - if (master) { - ierr = MDI_Send_Command("READY", driver_socket); - if (ierr != 0) - error->all(FLERR,"Unable to return status to driver"); - } - } - else if (strcmp(command,">NATOMS") == 0 ) { - // receive the number of atoms from the driver - if (master) { - ierr = MDI_Recv((char*) &atom->natoms, 1, MDI_INT, driver_socket); - if (ierr != 0) - error->all(FLERR,"Unable to receive number of atoms from driver"); - } - MPI_Bcast(&atom->natoms,1,MPI_INT,0,world); - } - else if (strcmp(command,"natoms; - ierr = MDI_Send((char*) &mdi_natoms, 1, MDI_INT64_T, driver_socket); - if (ierr != 0) - error->all(FLERR,"Unable to send number of atoms to driver"); - } - } - else if (strcmp(command,"ntypes, 1, MDI_INT, driver_socket); - if (ierr != 0) - error->all(FLERR,"Unable to send number of atom types to driver"); - } - } - else if (strcmp(command,"COORDS") == 0 ) { - // receive the coordinate information - receive_coordinates(error); - } - else if (strcmp(command,"FORCES") == 0 ) { - // receive the forces from the driver - receive_forces(error); - } - else if (strcmp(command,"+FORCES") == 0 ) { - // receive additional forces from the driver - // these are added prior to SHAKE or other post-processing - add_forces(error); - } - else if (strcmp(command,"@INIT_MD") == 0 ) { - if ( most_recent_init != 0 ) { - error->all(FLERR,"MDI is already performing a simulation"); - } - - // initialize a new MD simulation - most_recent_init = 1; - local_exit_flag = true; - } - else if (strcmp(command,"@INIT_OPTG") == 0 ) { - if ( most_recent_init != 0 ) { - error->all(FLERR,"MDI is already performing a simulation"); - } - - // initialize a new geometry optimization - most_recent_init = 2; - local_exit_flag = true; - //optg_init(error); - } - else if (strcmp(command,"@") == 0 ) { - strncpy(target_node, "\0", MDI_COMMAND_LENGTH); - local_exit_flag = true; - } - else if (strcmp(command,"<@") == 0 ) { - if (master) { - ierr = MDI_Send(current_node, MDI_NAME_LENGTH, MDI_CHAR, driver_socket); - if (ierr != 0) - error->all(FLERR,"Unable to send node to driver"); - } - } - else if (strcmp(command,"etol = std::numeric_limits::max(); - update->ftol = std::numeric_limits::max(); - - // set the maximum number of force evaluations to 0 - update->max_eval = 0; - } - } - else if (strcmp(command,"EXIT") == 0 ) { - // exit the driver code - exit_flag = true; - - // are we in the middle of a geometry optimization? - if ( most_recent_init == 2 ) { - // ensure that the energy and force tolerances are met - update->etol = std::numeric_limits::max(); - update->ftol = std::numeric_limits::max(); - - // set the maximum number of force evaluations to 0 - update->max_eval = 0; - } - } - else { - // the command is not supported - error->all(FLERR,"Unknown command from driver"); - } + // execute the command + this->execute_command(command, driver_socket); // check if the target node is something other than the current node if ( strcmp(target_node,"\0") != 0 and strcmp(target_node, current_node) != 0 ) { diff --git a/src/USER-MDI/fix_mdi_engine.h b/src/USER-MDI/fix_mdi_engine.h index fcb8f6c62a..d6509cf29d 100644 --- a/src/USER-MDI/fix_mdi_engine.h +++ b/src/USER-MDI/fix_mdi_engine.h @@ -22,6 +22,7 @@ FixStyle(mdi/engine,FixMDIEngine) #define LMP_FIX_MDI_ENGINE_H #include "fix.h" +#include "mdi.h" namespace LAMMPS_NS { @@ -32,6 +33,7 @@ class FixMDIEngine : public Fix { int setmask(); void init(); + int execute_command(const char *command, MDI_Comm driver_socket); char *engine_mode(const char *node); // receive and update forces diff --git a/src/library.cpp b/src/library.cpp index dfcea8d543..ed14506b31 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -27,11 +27,13 @@ #include "error.h" #include "fix.h" #include "fix_external.h" +#if defined(LMP_USER_MDI) +#include "fix_mdi_engine.h" +#endif #include "force.h" #include "group.h" #include "info.h" #include "input.h" -#include "mdi_interface.h" #include "memory.h" #include "modify.h" #include "molecule.h" @@ -4979,7 +4981,8 @@ int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) { // ---------------------------------------------------------------------- // MDI functions // ---------------------------------------------------------------------- -int MDI_Plugin_init_lammps() { +int MDI_Plugin_init_lammps() +{ // initialize MDI int mdi_argc; char** mdi_argv; @@ -5026,6 +5029,18 @@ int MDI_Plugin_init_lammps() { return 0; } +int lammps_execute_mdi_command(const char* command, MDI_Comm comm, void* class_obj) +{ +#if defined(LMP_USER_MDI) + FixMDIEngine *mdi_fix = (FixMDIEngine*) class_obj; + mdi_fix->execute_command(command, comm); + return 0; +#else + return 1; +#endif +} + + // Local Variables: // fill-column: 72 // End: diff --git a/src/library.h b/src/library.h index c3dcf330dd..cdd1f86d98 100644 --- a/src/library.h +++ b/src/library.h @@ -40,6 +40,8 @@ #include /* for int64_t */ #endif +#include "mdi_interface.h" + /** Data type constants for extracting data from atoms, computes and fixes * * Must be kept in sync with the equivalent constants in lammps/constants.py */ @@ -247,6 +249,7 @@ int lammps_get_last_error_message(void *handle, char *buffer, int buf_size); * MDI functions * ---------------------------------------------------------------------- */ int MDI_Plugin_init_lammps(); +int lammps_execute_mdi_command(const char* command, MDI_Comm comm, void* class_obj); #ifdef __cplusplus From 66fb5e1cf364ac2e24bb5aed16620553b506be6e Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Tue, 27 Apr 2021 11:38:45 -0400 Subject: [PATCH 030/125] Add documentation for MDI library functions --- src/library.cpp | 35 +++++++++++++++++++++++++++++++++-- 1 file changed, 33 insertions(+), 2 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index ed14506b31..a474f6a167 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -4981,6 +4981,24 @@ int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) { // ---------------------------------------------------------------------- // MDI functions // ---------------------------------------------------------------------- +/** Initialize an instance of LAMMPS as an MDI plugin + +\verbatim embed:rst +This function is called by the MDI Library when LAMMPS is run as a +plugin, and should not otherwise be used. The function initializes +MDI, then initializes an instance of LAMMPS. The command-line +arguments ``argc`` and ``argv`` used to initialize LAMMPS are recieved +from MDI. The LAMMPS instance runs an input file, which must include the +``mdi_engine`` command; when LAMMPS executes this command, it will begin +listening for commands from the driver. The name of the input file is +obtained from the ``-in`` command-line argument, which must be provided +by the driver. +\endverbatim + * + * \param command string buffer corresponding to the command to be executed + * \param comm MDI communicator that can be used to communicated with the driver. + * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. + * \return 0 on no error. */ int MDI_Plugin_init_lammps() { // initialize MDI @@ -5029,12 +5047,25 @@ int MDI_Plugin_init_lammps() return 0; } +/** Execute an MDI command + +\verbatim embed:rst +This function is called by the MDI Library when LAMMPS is run as a +plugin, and should not otherwise be used. The function executes a +single command from an external MDI driver. If the LAMMPS library +was compiled without ``-DLMP_USER_MDI``, the function will fail and +return a "1". +\endverbatim + * + * \param command string buffer corresponding to the command to be executed + * \param comm MDI communicator that can be used to communicated with the driver. + * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. + * \return 0 on no error, 1 on error. */ int lammps_execute_mdi_command(const char* command, MDI_Comm comm, void* class_obj) { #if defined(LMP_USER_MDI) FixMDIEngine *mdi_fix = (FixMDIEngine*) class_obj; - mdi_fix->execute_command(command, comm); - return 0; + return mdi_fix->execute_command(command, comm); #else return 1; #endif From a731c430007bfb3332b7ab1322b47c396fe414d1 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Tue, 27 Apr 2021 12:45:09 -0400 Subject: [PATCH 031/125] Add docs for mdi_engine command and fix --- doc/src/Build_extras.rst | 30 ++++++++++++++++++++ doc/src/fix_mdi_engine.rst | 58 ++++++++++++++++++++++++++++++++++++++ doc/src/mdi_engine.rst | 45 +++++++++++++++++++++++++++++ examples/USER/mdi/README | 4 --- 4 files changed, 133 insertions(+), 4 deletions(-) create mode 100644 doc/src/fix_mdi_engine.rst create mode 100644 doc/src/mdi_engine.rst diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 4e23067387..25ef36b430 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -49,6 +49,7 @@ This is the list of packages that may require additional steps. * :ref:`USER-COLVARS ` * :ref:`USER-H5MD ` * :ref:`USER-INTEL ` + * :ref:`USER-MDI ` * :ref:`USER-MESONT ` * :ref:`USER-MOLFILE ` * :ref:`USER-NETCDF ` @@ -1539,6 +1540,35 @@ TBB and MKL. ---------- +.. _user-mdi: + +USER-MDI package +----------------------------- + +.. tabs:: + + .. tab:: CMake build + + .. code-block:: bash + + -D DOWNLOAD_MDI=value # download MDI Library for build, value = no (default) or yes + + .. tab:: Traditional make + + Before building LAMMPS, you must build the MDI Library in + ``lib/mdi``\ . You can do this by executing a command like one + of the following from the ``lib/mdi`` directory: + + .. code-block:: bash + + $ python Install.py -m gcc # build using gcc compiler + $ python Install.py -m icc # build using icc compiler + + The build should produce two files: ``lib/mdi/includelink/mdi.h`` + and ``lib/mdi/liblink/libmdi.so``\ . + +---------- + .. _user-mesont: USER-MESONT package diff --git a/doc/src/fix_mdi_engine.rst b/doc/src/fix_mdi_engine.rst new file mode 100644 index 0000000000..f4d717b2f2 --- /dev/null +++ b/doc/src/fix_mdi_engine.rst @@ -0,0 +1,58 @@ +.. index:: fix move + +fix mdi/engine command +================ + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID mdi/engine + +* ID, group-ID are documented in :doc:`fix ` command +* mdi/engine = style name of this fix command + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all mdi/engine + +Description +""""""""""" + +This fix is used alongside the :doc:`mdi_engine ` command +to enable LAMMPS to use the +`MDI Library `_ +to run as an MDI engine. +The fix provides hooks that are enable external drivers to communicate +with LAMMPS at various points within LAMMPS timesteps. + +It is not generally necessary to add this fix to a LAMMPS input file, +even when using the :doc:`mdi_engine ` command; if the +:doc:`mdi_engine ` command is executed and this fix is not +present, it will automatically be added to the end of the fix list and +applied to all atoms for the duration of the command. It is only +necessary to add this fix to an input file for cases in which the user +would like to modify order or group-ID of the fix. + +For more information about running LAMMPS as an MDI engine, see the +:doc:`mdi_engine ` command. + + +Restrictions +"""""""""""" +This command is part of the USER-MDI package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`mdi_engine ` + +Default +""""""" + +none diff --git a/doc/src/mdi_engine.rst b/doc/src/mdi_engine.rst new file mode 100644 index 0000000000..248c7b0622 --- /dev/null +++ b/doc/src/mdi_engine.rst @@ -0,0 +1,45 @@ +.. index:: mdi_engine + +mdi_engine command +=============== + +Syntax +"""""" + +.. parsed-literal:: + + mdi_engine + +Description +""""""""""" + +This command causes LAMMPS to use the +`MDI Library `_ +to run as an MDI Engine, responding to commands from an external +MDI Driver. +General information about launching codes that communicate using the +MDI Library can be found in the +`corresponding page `_ +of the MDI Library's documentation. + +---------- + +Other commands can be executed both before and after this command, +but typically this command should be used at the end of a LAMMPS +input script. + +Restrictions +"""""""""""" + +This command is part of the USER-MDI package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix mdi/engine ` + +Default +""""""" + +none diff --git a/examples/USER/mdi/README b/examples/USER/mdi/README index ba8ddc3c5b..a77dffe071 100644 --- a/examples/USER/mdi/README +++ b/examples/USER/mdi/README @@ -3,10 +3,6 @@ MDI engine. LAMMPS as an engine performs the MD timestepping. The driver is a simple Python script. Every timestep the driver sends one or more commands to LAMMPS. -See the MDI package documentation Build_extras.html#mdi and -Build_extras.html#mdi for more details on how the LAMMPS MDI -implementation works. - -------------- NOTE: the Script.sh file has comands to perform all the From 64fa70f8d2995793d7e2c8a410a89d4ffab4ab29 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Tue, 27 Apr 2021 13:25:11 -0400 Subject: [PATCH 032/125] Add USER-MDI README file --- examples/USER/mdi/Script.sh | 12 ------------ src/USER-MDI/README | 20 ++++++++++++++++++++ 2 files changed, 20 insertions(+), 12 deletions(-) create mode 100644 src/USER-MDI/README diff --git a/examples/USER/mdi/Script.sh b/examples/USER/mdi/Script.sh index 6720c5964d..9e3f6e5f62 100644 --- a/examples/USER/mdi/Script.sh +++ b/examples/USER/mdi/Script.sh @@ -14,15 +14,3 @@ wait python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & mpiexec -n 2 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -in lammps.in > lammps.out & wait - - -# MPI, running LAMMPS on one proc - -mpiexec -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : \ - -n 1 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI -out lammps.out" -in lammps.in - - -# MPI, running LAMMPS on two procs - -mpirun -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : \ - -n 2 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI -out lammps.out" -in lammps.in diff --git a/src/USER-MDI/README b/src/USER-MDI/README new file mode 100644 index 0000000000..ed61e24ab5 --- /dev/null +++ b/src/USER-MDI/README @@ -0,0 +1,20 @@ +The USRE-MDI package adds an mdi_engine command which enables LAMMPS +to operate as a MolSSI Driver Interface (MDI) engine, responding to +commands from an external MDI driver. + +It uses the MDI Library, which is available at +https://github.com/MolSSI-MDI/MDI_Library. The MDI Library is +developed and maintained by Taylor Barnes at the Molecular Sciences +Software Institute (MolSSI). + +For more information about using MDI with LAMMPS, see the LAMMPS +documentation for the mdi_engine command and the mdi/engine fix. +For general purpose information about MDI, see the MDI Library +documentation: +https://molssi-mdi.github.io/MDI_Library/html/index.html + +The MDI Library is required in order to use this package, and can be +built using the Install.py file in lib/mdi. For example: + +python Install.py -m gcc +python Install.py -m icc From eacfe05e0fce0efbb8ef975fc64707031ab28579 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Tue, 4 May 2021 13:36:41 -0400 Subject: [PATCH 033/125] Fix bug in MDI cmake build --- cmake/Modules/Packages/USER-MDI.cmake | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Packages/USER-MDI.cmake b/cmake/Modules/Packages/USER-MDI.cmake index 3e93332bb2..e88ed47e25 100644 --- a/cmake/Modules/Packages/USER-MDI.cmake +++ b/cmake/Modules/Packages/USER-MDI.cmake @@ -37,14 +37,16 @@ if(DOWNLOAD_MDI) -DTargetOpenMP_FIND_COMPONENTS:STRING=C;CXX) # Link the lammps library against MDI - target_include_directories(lammps PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/include/mdi) - target_link_directories(lammps PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/lib/mdi) + target_include_directories(lammps PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/${CMAKE_INSTALL_INCLUDEDIR}/mdi) + target_link_directories(lammps PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/${CMAKE_INSTALL_LIBDIR}/mdi) target_link_libraries(lammps PRIVATE mdi) + add_dependencies(lammps mdi_external) # Link the lammps executable against MDI - target_include_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/include/mdi) - target_link_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/lib/mdi) + target_include_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/${CMAKE_INSTALL_INCLUDEDIR}/mdi) + target_link_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/${CMAKE_INSTALL_LIBDIR}/mdi) target_link_libraries(lmp PRIVATE mdi) + add_dependencies(lmp mdi_external) else() From 2d12d045456ac16d42bf8069e5c2cc8f9db8a56d Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 5 May 2021 17:15:39 -0600 Subject: [PATCH 034/125] additions/changes to MDI doc pages --- doc/src/Howto.rst | 1 + doc/src/Howto_mdi.rst | 131 +++++++++++++++++++++++++++++++++++++ doc/src/fix_mdi_engine.rst | 29 ++++---- doc/src/mdi_engine.rst | 66 +++++++++++++++---- 4 files changed, 202 insertions(+), 25 deletions(-) create mode 100644 doc/src/Howto_mdi.rst diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index ff75b751b1..99a9fae4da 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -23,6 +23,7 @@ General howto Howto_library Howto_couple Howto_client_server + Howto_mdi Settings howto ============== diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst new file mode 100644 index 0000000000..ddf52ea0f3 --- /dev/null +++ b/doc/src/Howto_mdi.rst @@ -0,0 +1,131 @@ +Using LAMMPS with the MDI library for code coupling +=================================================== + +..note:: + + This Howto doc page will eventually replace the + :doc:`Howto client/server ` doc page. + +Client/server coupling of two codes is where one code is the "client" +and sends request messages (data) to a "server" code. The server +responds to each request with a reply message. This enables the two +codes to work in tandem to perform a simulation. LAMMPS can act as +either a client or server code; it does this by using the `MolSSI +Driver Interface (MDI) library +`_, +developed by the `Molecular Sciences Software Institute (MolSSI) +`_. + +Alternate methods for code coupling with LAMMPS are described on the +:doc:`Howto couple ` doc page. + +Some advantages of client/server coupling are that the two codes can +run as stand-alone executables; they need not be linked together. +Thus neither code needs to have a library interface. This also makes +it easy to run the two codes on different numbers of processors. If a +message protocol (format and content) is defined for a particular kind +of simulation, then in principle any code whcih implements the +client-side protocol can be used in tandem with any code which +implements the server-side protocol. Neither code needs to know what +specific other code it is working with. + +In MDI lingo, a client code is the "driver", and a server code is an +"engine". One driver code can communicate with one or more instances +of one or more engine codes. Driver and engine codes can be written +in any language: C, C++, Fortran, Python, etc. + +In addition to allowing driver and engine(s) running to run as +stand-alone executables, MDI also enables a server code to be a +"plugin" to the client code. In this scenario, server code(s) are +compiled as shared libraries, and one (or more) instances of the +server are instantiated by the driver code. If the driver code runs +in parallel, it can split its MPI communicator into multiple +sub-communicators, and launch each plugin engine instance on a +sub-communicator. Driver processors in that sub-communicator exchange +messages with that engine instance, and can also send MPI messages to +other processors in the driver. The driver code can also destroy +engine instances and re-instantiate them. + +The way that a driver communicates with an engine is by making +MDI_Send() and MDI_Receive() calls, which are conceptually similar to +MPI_Send() and MPI_Receive() calls. Each send or receive has a string +which identifies the command name, and optinally some data, which can +be a single value or vector of values of any data type. Inside the +MDI library, data is exchanged bewteen the driver and engine via MPI +calls or sockets. This a run-time choice by the user. + +------------- + +As an example, LAMMPS and Quantum Espresso (QE, a quantum DFT code), +can work together via the MDI library to perform an ab initio MD +(AIMD) simulation, where LAMMPS runs an MD simulation and sends a +message each timestep to QE asking it to compute quantum forces on the +current configuration of atoms. Here is how the 2 codes are launched +to communicate by MPI: + +.. code-block:: bash + +% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method MPI" < in.aimd: -np 16 qe -mdi "-role ENGINE -name e -method MPI" + +In this case LAMMPS runs on 2 processors (MPI tasks), QE runs on 16 +processors. + +Here is how the 2 codes are launched to communicate by sockets: + +.. code-block:: bash + +% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method TCP -port 8021" < in.aimd +% mpirun -np 16 qe -mdi "-role ENGINE -name e -method TCP -port 8021 -hostname localhost" + +These commands could be issued in different windows on a desktop +machine. Or in the same window, if the first command is ended with +"&" so as to run in the background. If "localhost" is replaced by an +IP address, QE could be run on another machine on the same network, or +even on another machine across the country. + +After both codes initialize themselves to model the same system, this +is what occurs each timestep: + +* LAMMPS send a ">COORDS" message to QE with a 3*N vector of current atom coords +* QE receives the message/coords and computes quantum forces on all the atoms +* LAMMPS send a "` command. This will put LAMMPS into +engine mode where it waits for messages and data from the driver. +When the driver sends an "EXIT" command, LAMMPS will exit engine mode +and the input script will continue. + +If LAMMPS is used as a plugin engine it operates the same way, except +that the driver will pass LAMMPS an input script to initialize itself, +and after the "EXIT" command, the driver will typically destroy the +instance of LAMMPS, so the mdi_engine command should be the final +command in the LAMMPS script. + +LAMMPS supports the full set of MD-appropriate engine commands +defined by the MDI library. See the :doc:`mdi_engine ` +doc page for a list of these. + +If those commands are not sufficient for a user-developed driver to +use LAMMPS as an engine, then new commands can easily be added. See +these two files which implement the definition of MDI commands and the +logic for responding to them: + +* src/MDI/mdi_engine.cpp +* src/MDI/fix_mdi_engine.cpp diff --git a/doc/src/fix_mdi_engine.rst b/doc/src/fix_mdi_engine.rst index f4d717b2f2..431abfa737 100644 --- a/doc/src/fix_mdi_engine.rst +++ b/doc/src/fix_mdi_engine.rst @@ -23,29 +23,30 @@ Examples Description """"""""""" -This fix is used alongside the :doc:`mdi_engine ` command -to enable LAMMPS to use the -`MDI Library `_ -to run as an MDI engine. -The fix provides hooks that are enable external drivers to communicate -with LAMMPS at various points within LAMMPS timesteps. +This fix is used along with the :doc:`mdi_engine ` command +to enable LAMMPS to use the `MDI Library +`_ to run as +an MDI engine. The fix provides hooks that enable MDI driver codes to +communicate with LAMMPS at various points within a LAMMPS timestep. It is not generally necessary to add this fix to a LAMMPS input file, -even when using the :doc:`mdi_engine ` command; if the +even when using the :doc:`mdi_engine ` command. If the :doc:`mdi_engine ` command is executed and this fix is not -present, it will automatically be added to the end of the fix list and -applied to all atoms for the duration of the command. It is only -necessary to add this fix to an input file for cases in which the user -would like to modify order or group-ID of the fix. +present, it will automatically be added and applied as a new fix for +all atoms for the duration of the command. Thus it is only necessary +to add this fix to an input file when you want to modify the group-ID +or the ordering of this fix relative to other fixes in the input script. For more information about running LAMMPS as an MDI engine, see the -:doc:`mdi_engine ` command. - +:doc:`mdi_engine ` command and the :doc:`Howto mdi +` doc page. Restrictions """""""""""" + This command is part of the USER-MDI package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +LAMMPS was built with that package. See the :doc:`Build package +` doc page for more info. Related commands """""""""""""""" diff --git a/doc/src/mdi_engine.rst b/doc/src/mdi_engine.rst index 248c7b0622..300e0b7904 100644 --- a/doc/src/mdi_engine.rst +++ b/doc/src/mdi_engine.rst @@ -13,26 +13,70 @@ Syntax Description """"""""""" -This command causes LAMMPS to use the -`MDI Library `_ -to run as an MDI Engine, responding to commands from an external -MDI Driver. +This command is used to have LAMMPS act as a server with another +client code to effectively couple the two codes together in +client/server mode. + +More specifically, this command causes LAMMPS to begin using the `MDI +Library `_ +to run as an MDI engine (server), responding to commands made by an +external MDI driver code (client). See the :doc:`Howto mdi +` doc page for more information about how LAMMPS can work +as both an MDI driver or engine. + General information about launching codes that communicate using the -MDI Library can be found in the -`corresponding page `_ +MDI Library can be found in the `corresponding page +`_ of the MDI Library's documentation. ---------- -Other commands can be executed both before and after this command, -but typically this command should be used at the end of a LAMMPS -input script. +This command should typically be used in an input script after LAMMPS +has setup the system is is going to model in collaboration with the +driver code. Depending on how the driver code tells the LAMMPS engine +to exit, other commands can be executed after this command, but +typically it should be used at the end of the LAMMPS input script. + +To act as a MD-based MDI engine, this is the list of MDI commands from +a driver code which LAMMPS currently recognizes. See more details +about these commands in the `MDI library documentation +`_ + +NOTE: Taylor - is this the best link for this info? Can we flesh this +out with the full list of supported commands? Maybe the distiniction +of what "node" the commands refer to is not needed in this table? + +.. list-table:: + :widths: 20 80 + :header-rows: 1 + + * - Command name + - Action + * - >NATOMS + - Driver sends the number of atoms in the ststem + * - FORCES + - Driver sends 3*N double-precision atom forces + * - ` doc page for more info. +LAMMPS was built with that package. See the :doc:`Build package +` doc page for more info. Related commands """""""""""""""" @@ -42,4 +86,4 @@ Related commands Default """"""" -none +None From 94b52d3bd15869294a72e776380ab5019c4db592 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Fri, 7 May 2021 10:36:23 -0400 Subject: [PATCH 035/125] Minor fixes to MDI documentation --- doc/src/Howto_mdi.rst | 14 +++++++------- doc/src/mdi_engine.rst | 4 ++-- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index ddf52ea0f3..c21d10c2e1 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -47,8 +47,8 @@ other processors in the driver. The driver code can also destroy engine instances and re-instantiate them. The way that a driver communicates with an engine is by making -MDI_Send() and MDI_Receive() calls, which are conceptually similar to -MPI_Send() and MPI_Receive() calls. Each send or receive has a string +MDI_Send() and MDI_Recv() calls, which are conceptually similar to +MPI_Send() and MPI_Recv() calls. Each send or receive has a string which identifies the command name, and optinally some data, which can be a single value or vector of values of any data type. Inside the MDI library, data is exchanged bewteen the driver and engine via MPI @@ -65,7 +65,7 @@ to communicate by MPI: .. code-block:: bash -% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method MPI" < in.aimd: -np 16 qe -mdi "-role ENGINE -name e -method MPI" +% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method MPI" < in.aimd : -np 16 qe -mdi "-role ENGINE -name e -method MPI" In this case LAMMPS runs on 2 processors (MPI tasks), QE runs on 16 processors. @@ -113,10 +113,10 @@ When the driver sends an "EXIT" command, LAMMPS will exit engine mode and the input script will continue. If LAMMPS is used as a plugin engine it operates the same way, except -that the driver will pass LAMMPS an input script to initialize itself, -and after the "EXIT" command, the driver will typically destroy the -instance of LAMMPS, so the mdi_engine command should be the final -command in the LAMMPS script. +that the driver will pass LAMMPS an input script to initialize itself. +Upon receiving the "EXIT" command, LAMMPS will exit engine mode and the +input script will continue. After finishing execution of the input +script, the instance of LAMMPS will be destroyed. LAMMPS supports the full set of MD-appropriate engine commands defined by the MDI library. See the :doc:`mdi_engine ` diff --git a/doc/src/mdi_engine.rst b/doc/src/mdi_engine.rst index 300e0b7904..195165e62b 100644 --- a/doc/src/mdi_engine.rst +++ b/doc/src/mdi_engine.rst @@ -32,7 +32,7 @@ of the MDI Library's documentation. ---------- This command should typically be used in an input script after LAMMPS -has setup the system is is going to model in collaboration with the +has setup the system it is going to model in collaboration with the driver code. Depending on how the driver code tells the LAMMPS engine to exit, other commands can be executed after this command, but typically it should be used at the end of the LAMMPS input script. @@ -40,7 +40,7 @@ typically it should be used at the end of the LAMMPS input script. To act as a MD-based MDI engine, this is the list of MDI commands from a driver code which LAMMPS currently recognizes. See more details about these commands in the `MDI library documentation -`_ +`_ NOTE: Taylor - is this the best link for this info? Can we flesh this out with the full list of supported commands? Maybe the distiniction From 5595fe2ef638ec813e1b18839077a9f04cd05381 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Mon, 10 May 2021 12:20:42 -0400 Subject: [PATCH 036/125] Improves USER-MDI style and formatting --- src/USER-MDI/fix_mdi_engine.cpp | 604 +++++++++++++++++--------------- src/USER-MDI/fix_mdi_engine.h | 6 +- src/USER-MDI/mdi_engine.cpp | 239 +++++++------ src/USER-MDI/mdi_engine.h | 17 +- 4 files changed, 447 insertions(+), 419 deletions(-) diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index bec2272cd9..3987e84f5b 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -34,38 +34,31 @@ #include #include +enum{NONE,REAL,METAL}; // LAMMPS units which MDI supports + using namespace LAMMPS_NS; using namespace FixConst; -/****************************************************************************/ +/* ---------------------------------------------------------------------- */ - -/*************************************************************** - * create class and parse arguments in LAMMPS script. Syntax: - * fix ID group-ID mdi_engine [couple ] - ***************************************************************/ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), id_pe(NULL), pe(NULL), id_ke(NULL), ke(NULL) { + if (narg != 3) error->all(FLERR,"Illegal fix mdi command"); - if (narg > 3) - error->all(FLERR,"Illegal fix mdi command"); + // NOTE: real & metal the 2 atomic-scale units LAMMPS has + // I suggest LAMMPS for MDI support both + // real: coords = Ang, eng = Kcal/mole, force = Kcal/mole/Ang + // metal: coords = Ang, eng = eV, force = eV/Ang - // allocate arrays - memory->create(add_force,3*atom->natoms,"mdi:add_force"); - for (int i=0; i< 3*atom->natoms; i++) { - add_force[i] = 0.0; - } + lmpunits = NONE; + if (strcmp(update->unit_style,"real") == 0) lmpunits = REAL; + if (strcmp(update->unit_style,"metal") == 0) lmpunits = METAL; + if (lmpunits == NONE) error->all(FLERR,"MDI requires real or metal units"); - // create a new compute pe style - // id = fix-ID + pe, compute group = all - - master = (comm->me==0) ? 1 : 0; - - // create instance of the Irregular class - irregular = new Irregular(lmp); + // MDI setup most_recent_init = 0; exit_flag = false; @@ -77,50 +70,55 @@ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : strncpy(target_node, "\0", MDI_COMMAND_LENGTH); strncpy(current_node, "@DEFAULT", MDI_COMMAND_LENGTH); - // create and add a compute for PE calculation + // accept a communicator to the driver + // master = 1 for proc 0, otherwise 0 + + master = (comm->me==0) ? 1 : 0; + + if (master) { + MDI_Accept_Communicator(&driver_socket); + if (driver_socket <= 0) error->all(FLERR,"Unable to connect to driver"); + } else driver_socket = 0; + + // create computes for KE and PE + id_pe = utils::strdup(std::string(id) + "_pe"); modify->add_compute(fmt::format("{} all pe",id_pe)); - // create and add a compute for KE calculation id_ke = utils::strdup(std::string(id) + "_ke"); modify->add_compute(fmt::format("{} all ke",id_ke)); - // accept a communicator to the driver - int ierr; - if (master) { - MDI_Accept_Communicator(&driver_socket); - if (driver_socket <= 0) - error->all(FLERR,"Unable to connect to driver"); - } else driver_socket=0; + // irregular class and data structs used by MDI -} - -/********************************* - * Clean up on deleting the fix. * - *********************************/ -FixMDIEngine::~FixMDIEngine() -{ - modify->delete_compute(id_pe); - modify->delete_compute(id_ke); - delete irregular; - delete [] id_pe; - delete [] id_ke; - delete [] target_command; - delete [] command; + irregular = new Irregular(lmp); + add_force = NULL; } /* ---------------------------------------------------------------------- */ + +FixMDIEngine::~FixMDIEngine() +{ + delete [] target_command; + delete [] command; + delete [] current_node; + delete [] target_node; + + modify->delete_compute(id_pe); + modify->delete_compute(id_ke); + delete irregular; + memory->destroy(add_force); +} + +/* ---------------------------------------------------------------------- */ + int FixMDIEngine::setmask() { int mask = 0; - // MD masks mask |= POST_INTEGRATE; mask |= PRE_REVERSE; mask |= POST_FORCE; - - // Minimizer masks - mask |= MIN_PRE_FORCE; + mask |= MIN_PRE_FORCE; // NOTE: whack this? mask |= MIN_POST_FORCE; return mask; @@ -134,67 +132,76 @@ void FixMDIEngine::exchange_forces() const int * const mask = atom->mask; const int nlocal = atom->nlocal; - // add the forces from the driver - for (int i=0; i < nlocal; ++i) { + // add forces from the driver + + for (int i = 0; i < nlocal; ++i) { if (mask[i] & groupbit) { f[i][0] += add_force[3*(atom->tag[i]-1)+0]; f[i][1] += add_force[3*(atom->tag[i]-1)+1]; f[i][2] += add_force[3*(atom->tag[i]-1)+2]; } } - } /* ---------------------------------------------------------------------- */ void FixMDIEngine::init() { - // Confirm that the required computes are available + // confirm that two required computes are still available + int icompute_pe = modify->find_compute(id_pe); if (icompute_pe < 0) - error->all(FLERR,"Potential energy ID for fix mdi does not exist"); + error->all(FLERR,"Potential energy ID for fix mdi/engine does not exist"); int icompute_ke = modify->find_compute(id_ke); if (icompute_pe < 0) - error->all(FLERR,"Kinetic energy ID for fix mdi does not exist"); + error->all(FLERR,"Kinetic energy ID for fix mdi/engine does not exist"); pe = modify->compute[icompute_pe]; ke = modify->compute[icompute_ke]; - return; + // one-time allocation of add_force array + // NOTE: moved this here b/c natoms may not be defined when Fix is constructed + // NOTE: check that 3*natoms does not overflow a 32-bit int + if (!add_force) { + memory->create(add_force,3*atom->natoms,"mdi/engine:add_force"); + for (int i = 0; i < 3*atom->natoms; i++) add_force[i] = 0.0; + } } /* ---------------------------------------------------------------------- */ void FixMDIEngine::setup(int vflag) { - //compute the potential energy + // NOTE: this seems an odd place to compute these + // I think it would be better to compute these on-demand + // in response to a driver request? + potential_energy = pe->compute_scalar(); kinetic_energy = ke->compute_scalar(); // trigger potential energy computation on next timestep - pe->addstep(update->ntimestep+1); - ke->addstep(update->ntimestep+1); + // NOTE: there is no triggering needed for KE - if ( most_recent_init == 1 ) { // md - // @PRE-FORCES - engine_mode("@PRE-FORCES"); - } + pe->addstep(update->ntimestep+1); + + if (most_recent_init == 1) engine_mode("@PRE-FORCES"); } /* ---------------------------------------------------------------------- */ void FixMDIEngine::min_setup(int vflag) { + // NOTE: this seems an odd place to compute these + potential_energy = pe->compute_scalar(); kinetic_energy = ke->compute_scalar(); - // trigger potential energy computation on next timestep - pe->addstep(update->ntimestep+1); - ke->addstep(update->ntimestep+1); - - // @FORCES engine_mode("@FORCES"); + + // trigger potential energy computation on next timestep + + pe->addstep(update->ntimestep+1); } /* ---------------------------------------------------------------------- */ @@ -208,24 +215,22 @@ void FixMDIEngine::post_integrate() void FixMDIEngine::pre_reverse(int eflag, int vflag) { - // calculate the energy + // NOTE: this seems an odd place to compute these + potential_energy = pe->compute_scalar(); kinetic_energy = ke->compute_scalar(); - // @PRE-FORCES engine_mode("@PRE-FORCES"); // trigger potential energy computation on next timestep - pe->addstep(update->ntimestep+1); - ke->addstep(update->ntimestep+1); -} + pe->addstep(update->ntimestep+1); +} /* ---------------------------------------------------------------------- */ void FixMDIEngine::min_pre_force(int vflag) { - // @COORDS engine_mode("@COORDS"); } @@ -233,35 +238,46 @@ void FixMDIEngine::min_pre_force(int vflag) void FixMDIEngine::min_post_force(int vflag) { - // calculate the energy + // NOTE: this seems an odd place to compute these + potential_energy = pe->compute_scalar(); kinetic_energy = ke->compute_scalar(); - // @FORCES engine_mode("@FORCES"); // trigger potential energy computation on next timestep + pe->addstep(update->ntimestep+1); - ke->addstep(update->ntimestep+1); } /* ---------------------------------------------------------------------- */ void FixMDIEngine::post_force(int vflag) { - if ( most_recent_init == 1 ) { // md - // @FORCES - engine_mode("@FORCES"); - } - else if ( most_recent_init == 2 ) { // optg - // @FORCES - engine_mode("@FORCES"); - } + if (most_recent_init == 1) engine_mode("@FORCES"); + else if (most_recent_init == 2) engine_mode("@FORCES"); + + // NOTE: should this also be done in this method? + // trigger potential energy computation on next timestep + // NOTE: in general, forcing the pair styles to compute PE every step + // is inefficient, would be better to think of another way to do this, + // e.g. at very end of a step, + // possibly by mdi_engine when knows it is needed + + pe->addstep(update->ntimestep+1); } -/* ---------------------------------------------------------------------- */ +// ---------------------------------------------------------------------- +// ---------------------------------------------------------------------- +// rest of file processes and responds to MDI driver commands +// ---------------------------------------------------------------------- +// ---------------------------------------------------------------------- -int FixMDIEngine::execute_command(const char *command, MDI_Comm driver_socket) +/* ---------------------------------------------------------------------- + process a single command from driver +---------------------------------------------------------------------- */ + +int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) { /* if (screen) @@ -270,144 +286,139 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm driver_socket) fprintf(logfile,"MDI command: %s:\n",command); */ - // confirm that this command is supported at this node + // confirm this command is supported at this node + int command_exists = 0; - ierr = MDI_Check_Command_Exists(current_node, command, MDI_COMM_NULL, &command_exists); + ierr = MDI_Check_Command_Exists(current_node, command, + MDI_COMM_NULL, &command_exists); if (ierr != 0) - error->all(FLERR,"Unable to check whether the current command is supported"); - if ( command_exists != 1 ) - error->all(FLERR,"Received a command that is not supported at the current node"); + error->all(FLERR,"MDI: Unable to check whether current command is supported"); + if (command_exists != 1) + error->all(FLERR,"MDI: Received an unsupported at current node"); + + // respond to any driver command + + // send calculation status to the driver + // NOTE: why does STATUS have extra spaces? if (strcmp(command,"STATUS ") == 0 ) { - // send the calculation status to the driver if (master) { - ierr = MDI_Send_Command("READY", driver_socket); + ierr = MDI_Send_Command("READY", mdicomm); if (ierr != 0) - error->all(FLERR,"Unable to return status to driver"); + error->all(FLERR,"MDI: Unable to return status to driver"); } - } - else if (strcmp(command,">NATOMS") == 0 ) { - // receive the number of atoms from the driver + + } else if (strcmp(command,">NATOMS") == 0 ) { if (master) { - ierr = MDI_Recv((char*) &atom->natoms, 1, MDI_INT, driver_socket); + ierr = MDI_Recv((char*) &atom->natoms, 1, MDI_INT, mdicomm); if (ierr != 0) - error->all(FLERR,"Unable to receive number of atoms from driver"); + error->all(FLERR,"MDI: Unable to receive number of atoms from driver"); } MPI_Bcast(&atom->natoms,1,MPI_INT,0,world); - } - else if (strcmp(command,"natoms; - ierr = MDI_Send((char*) &mdi_natoms, 1, MDI_INT64_T, driver_socket); + ierr = MDI_Send((char*) &mdi_natoms, 1, MDI_INT64_T, mdicomm); if (ierr != 0) - error->all(FLERR,"Unable to send number of atoms to driver"); - } - } - else if (strcmp(command,"ntypes, 1, MDI_INT, driver_socket); - if (ierr != 0) - error->all(FLERR,"Unable to send number of atom types to driver"); - } - } - else if (strcmp(command,"COORDS") == 0 ) { - // receive the coordinate information - receive_coordinates(error); - } - else if (strcmp(command,"FORCES") == 0 ) { - // receive the forces from the driver - receive_forces(error); - } - else if (strcmp(command,"+FORCES") == 0 ) { - // receive additional forces from the driver - // these are added prior to SHAKE or other post-processing - add_forces(error); - } - else if (strcmp(command,"@INIT_MD") == 0 ) { - if ( most_recent_init != 0 ) { - error->all(FLERR,"MDI is already performing a simulation"); + error->all(FLERR,"MDI: Unable to send number of atoms to driver"); } - // initialize a new MD simulation + } else if (strcmp(command,"ntypes, 1, MDI_INT, mdicomm); + if (ierr != 0) + error->all(FLERR,"MDI: Unable to send number of atom types to driver"); + } + + } else if (strcmp(command,"CELL command + + } else if (strcmp(command,"COORDS") == 0 ) { + receive_coordinates(error); + + } else if (strcmp(command,"FORCES") == 0 ) { + receive_forces(error); + + // receive additional forces from the driver + // these can be added prior to SHAKE or other post-processing + // NOTE: maybe this is now not necessary? + + } else if (strcmp(command,"+FORCES") == 0 ) { + add_forces(error); + + // initialize new MD simulation or minimization + // return control to return to mdi_engine + + } else if (strcmp(command,"@INIT_MD") == 0 ) { + if (most_recent_init != 0) + error->all(FLERR,"MDI: MDI is already performing a simulation"); most_recent_init = 1; local_exit_flag = true; - } - else if (strcmp(command,"@INIT_OPTG") == 0 ) { - if ( most_recent_init != 0 ) { - error->all(FLERR,"MDI is already performing a simulation"); - } - // initialize a new geometry optimization + // initialize new energy minimization + // return control to return to mdi_engine + + } else if (strcmp(command,"@INIT_OPTG") == 0 ) { + if ( most_recent_init != 0 ) + error->all(FLERR,"MDI: MDI is already performing a simulation"); most_recent_init = 2; local_exit_flag = true; - //optg_init(error); - } - else if (strcmp(command,"@") == 0 ) { + + } else if (strcmp(command,"@") == 0 ) { strncpy(target_node, "\0", MDI_COMMAND_LENGTH); local_exit_flag = true; - } - else if (strcmp(command,"<@") == 0 ) { + + } else if (strcmp(command,"<@") == 0 ) { if (master) { - ierr = MDI_Send(current_node, MDI_NAME_LENGTH, MDI_CHAR, driver_socket); - if (ierr != 0) - error->all(FLERR,"Unable to send node to driver"); + ierr = MDI_Send(current_node, MDI_NAME_LENGTH, MDI_CHAR, mdicomm); + if (ierr != 0) error->all(FLERR,"MDI: Unable to send node to driver"); } - } - else if (strcmp(command,"max_eval = 0; } - } - else if (strcmp(command,"EXIT") == 0 ) { + + } else if (strcmp(command,"EXIT") == 0 ) { // exit the driver code exit_flag = true; @@ -435,10 +446,9 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm driver_socket) // set the maximum number of force evaluations to 0 update->max_eval = 0; } - } - else { - // the command is not supported - error->all(FLERR,"Unknown command from driver"); + + } else { + error->all(FLERR,"MDI: Unknown command from driver"); } return 0; @@ -455,70 +465,81 @@ char *FixMDIEngine::engine_mode(const char *node) fprintf(logfile,"MDI ENGINE MODE: %i\n",node); */ - // flag to indicate whether the engine should continue listening for commands at this node - strncpy(current_node, node, MDI_COMMAND_LENGTH); - if ( strcmp(target_node,"\0") != 0 and strcmp(target_node, current_node) != 0 ) { + // do not process commands if engine and driver are not at same node + // target_node = node that driver has set via a @ command + // current_node = node that engine (LAMMPS) has set + + strncpy(current_node,node,MDI_COMMAND_LENGTH); + if (strcmp(target_node,"\0") != 0 && strcmp(target_node,current_node) != 0) local_exit_flag = true; - } // register the execute_command function with MDI + // NOTE: does this need to be done multiple times ?? + MDI_Set_execute_command_func(lammps_execute_mdi_command, this); - /* ----------------------------------------------------------------- */ - // Answer commands from the driver - /* ----------------------------------------------------------------- */ + // respond to commands from the driver while (not exit_flag and not local_exit_flag) { // read the next command from the driver + // NOTE: all procs call this, but only proc 0 receives command? + ierr = MDI_Recv_Command(command, driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to receive command from driver"); + error->all(FLERR,"MDI: Unable to receive command from driver"); + + // broadcast command to the other MPI tasks - // broadcast the command to the other tasks MPI_Bcast(command,MDI_COMMAND_LENGTH,MPI_CHAR,0,world); // execute the command + this->execute_command(command, driver_socket); // check if the target node is something other than the current node - if ( strcmp(target_node,"\0") != 0 and strcmp(target_node, current_node) != 0 ) { - local_exit_flag = true; - } + if (strcmp(target_node,"\0") != 0 && strcmp(target_node,current_node) != 0 ) + local_exit_flag = true; } - // a local exit has completed, so turn off the local exit flag + // local exit occured so turn off local exit flag + local_exit_flag = false; return command; - } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::receive_coordinates(Error* error) { - // unable to convert to atomic units if LAMMPS is using lj units - if (strcmp(update->unit_style,"lj") == 0) - error->all(FLERR,"The >COORDS MDI command does not support lj units"); - double posconv; - double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); - posconv=force->angstrom/angstrom_to_bohr; - // create a buffer to hold the coordinates + // NOTE: logic like this everywhere else + + if (lmpunits == REAL) { + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + posconv=force->angstrom/angstrom_to_bohr; + } else if (lmpunits == METAL) { + // ?? + } + + // create buffer to hold all coords + double *buffer; buffer = new double[3*atom->natoms]; if (master) { ierr = MDI_Recv((char*) buffer, 3*atom->natoms, MDI_DOUBLE, driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to receive coordinates from driver"); + error->all(FLERR,"MDI: Unable to receive coordinates from driver"); } MPI_Bcast(buffer,3*atom->natoms,MPI_DOUBLE,0,world); // pick local atoms from the buffer + double **x = atom->x; int *mask = atom->mask; int nlocal = atom->nlocal; @@ -531,13 +552,15 @@ void FixMDIEngine::receive_coordinates(Error* error) // ensure atoms are in current box & update box via shrink-wrap // has to be be done before invoking Irregular::migrate_atoms() // since it requires atoms be inside simulation box + if (domain->triclinic) domain->x2lamda(atom->nlocal); domain->pbc(); domain->reset_box(); if (domain->triclinic) domain->lamda2x(atom->nlocal); - // move atoms to new processors via irregular() - // only needed if migrate_check() says an atom moves to far + // move atoms to new processors via irregular() only needed if + // migrate_check() says an atom moves too far + if (domain->triclinic) domain->x2lamda(atom->nlocal); if (irregular->migrate_check()) irregular->migrate_atoms(); if (domain->triclinic) domain->lamda2x(atom->nlocal); @@ -545,13 +568,10 @@ void FixMDIEngine::receive_coordinates(Error* error) delete [] buffer; } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::send_coordinates(Error* error) { - // unable to convert to atomic units if LAMMPS is using lj units - if (strcmp(update->unit_style,"lj") == 0) - error->all(FLERR,"The create(coords,3*atom->natoms,"mdi:coords"); + coords = new double[3*atom->natoms]; coords_reduced = new double[3*atom->natoms]; - // zero the coordinates array - for (int icoord = 0; icoord < 3*atom->natoms; icoord++) { - coords[icoord] = 0.0; - } + // zero coords + + for (int icoord = 0; icoord < 3*atom->natoms; icoord++) coords[icoord] = 0.0; + + // copy local atoms into buffer at correct locations - // pick local atoms from the buffer double **x = atom->x; int *mask = atom->mask; int nlocal = atom->nlocal; @@ -578,18 +602,20 @@ void FixMDIEngine::send_coordinates(Error* error) coords[3*(atom->tag[i]-1)+2] = x[i][2]/posconv; } - MPI_Reduce(coords, coords_reduced, 3*atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(coords,coords_reduced,3*atom->natoms,MPI_DOUBLE,MPI_SUM,0,world); if (master) { - ierr = MDI_Send((char*) coords_reduced, 3*atom->natoms, MDI_DOUBLE, driver_socket); + ierr = MDI_Send((char*) coords_reduced,3*atom->natoms,MDI_DOUBLE, + driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to send coordinates to driver"); + error->all(FLERR,"MDI: Unable to send coordinates to driver"); } delete [] coords; delete [] coords_reduced; } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::send_charges(Error* error) { @@ -600,11 +626,11 @@ void FixMDIEngine::send_charges(Error* error) charges_reduced = new double[atom->natoms]; // zero the charges array - for (int icharge = 0; icharge < atom->natoms; icharge++) { - charges[icharge] = 0.0; - } + + for (int icharge = 0; icharge < atom->natoms; icharge++) charges[icharge] = 0.0; // pick local atoms from the buffer + double *charge = atom->q; int *mask = atom->mask; int nlocal = atom->nlocal; @@ -617,7 +643,7 @@ void FixMDIEngine::send_charges(Error* error) if (master) { ierr = MDI_Send((char*) charges_reduced, atom->natoms, MDI_DOUBLE, driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to send charges to driver"); + error->all(FLERR,"MDI: Unable to send charges to driver"); } delete [] charges; @@ -625,15 +651,15 @@ void FixMDIEngine::send_charges(Error* error) } +/* ---------------------------------------------------------------------- */ + void FixMDIEngine::send_energy(Error* error) { - // unable to convert to atomic units if LAMMPS is using lj units - if (strcmp(update->unit_style,"lj") == 0) - error->all(FLERR,"The all(FLERR,"Unable to send potential energy to driver"); + error->all(FLERR,"MDI: Unable to send potential energy to driver"); } } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::send_pe(Error* error) { - // unable to convert to atomic units if LAMMPS is using lj units - if (strcmp(update->unit_style,"lj") == 0) - error->all(FLERR,"The all(FLERR,"Unable to send potential energy to driver"); + error->all(FLERR,"MDI: Unable to send potential energy to driver"); } } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::send_ke(Error* error) { - // unable to convert to atomic units if LAMMPS is using lj units - if (strcmp(update->unit_style,"lj") == 0) - error->all(FLERR,"The all(FLERR,"Unable to send potential energy to driver"); + error->all(FLERR,"MDI: Unable to send potential energy to driver"); } } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::send_types(Error* error) { int * const type = atom->type; + // NOTE: why is this not supported? + // maybe MDI labels = LAMMPS types? + if (master) { ierr = MDI_Send((char*) type, atom->natoms, MDI_INT, driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to send atom types to driver"); + error->all(FLERR,"MDI: Unable to send atom types to driver"); } } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::send_labels(Error* error) { @@ -724,12 +753,13 @@ void FixMDIEngine::send_labels(Error* error) if (master) { ierr = MDI_Send( labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to send atom types to driver"); + error->all(FLERR,"MDI: Unable to send atom types to driver"); } delete [] labels; } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::send_masses(Error* error) { @@ -745,6 +775,7 @@ void FixMDIEngine::send_masses(Error* error) } // determine the atomic masses + if (rmass) { for (int iatom=0; iatom < nlocal; iatom++) { mass_by_atom[ atom->tag[iatom] - 1 ] = rmass[iatom]; @@ -759,23 +790,21 @@ void FixMDIEngine::send_masses(Error* error) MPI_Reduce(mass_by_atom, mass_by_atom_reduced, atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); // send the atomic masses to the driver + if (master) { ierr = MDI_Send((char*) mass_by_atom_reduced, atom->natoms, MDI_DOUBLE, driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to send atom masses to driver"); + error->all(FLERR,"MDI: Unable to send atom masses to driver"); } delete [] mass_by_atom; delete [] mass_by_atom_reduced; } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::send_forces(Error* error) { - // unable to convert to atomic units if LAMMPS is using lj units - if (strcmp(update->unit_style,"lj") == 0) - error->all(FLERR,"The natoms; iforce++) { - forces[iforce] = 0.0; - } + + for (int iforce = 0; iforce < 3*atom->natoms; iforce++) forces[iforce] = 0.0; // if not at a node, calculate the forces + if ( strcmp(current_node, "@DEFAULT") == 0 ) { // certain fixes, such as shake, move the coordinates // to ensure that the coordinates do not change, store a copy @@ -818,6 +847,18 @@ void FixMDIEngine::send_forces(Error* error) update->nsteps = 1; lmp->init(); update->integrate->setup_minimal(1); + + // NOTE: can this be done here instead of below? + + if ( strcmp(current_node, "@DEFAULT") == 0 ) { + // restore the original set of coordinates + double **x_new = atom->x; + for (int i = 0; i < nlocal; i++) { + x_new[i][0] = x_buf[3*i+0]; + x_new[i][1] = x_buf[3*i+1]; + x_new[i][2] = x_buf[3*i+2]; + } + } } // pick local atoms from the buffer @@ -835,17 +876,7 @@ void FixMDIEngine::send_forces(Error* error) if (master) { ierr = MDI_Send((char*) forces_reduced, 3*atom->natoms, MDI_DOUBLE, driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to send atom forces to driver"); - } - - if ( strcmp(current_node, "@DEFAULT") == 0 ) { - // restore the original set of coordinates - double **x_new = atom->x; - for (int i = 0; i < nlocal; i++) { - x_new[i][0] = x_buf[3*i+0]; - x_new[i][1] = x_buf[3*i+1]; - x_new[i][2] = x_buf[3*i+2]; - } + error->all(FLERR,"MDI: Unable to send atom forces to driver"); } delete [] forces; @@ -854,13 +885,10 @@ void FixMDIEngine::send_forces(Error* error) } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::receive_forces(Error* error) { - // unable to convert to atomic units if LAMMPS is using lj units - if (strcmp(update->unit_style,"lj") == 0) - error->all(FLERR,"The >FORCES MDI command does not support lj units"); - double angstrom_to_bohr; MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); double kelvin_to_hartree; @@ -877,7 +905,7 @@ void FixMDIEngine::receive_forces(Error* error) if (master) { ierr = MDI_Recv((char*) forces, 3*atom->natoms, MDI_DOUBLE, driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to receive atom forces to driver"); + error->all(FLERR,"MDI: Unable to receive atom forces to driver"); } MPI_Bcast(forces,3*atom->natoms,MPI_DOUBLE,0,world); @@ -895,13 +923,15 @@ void FixMDIEngine::receive_forces(Error* error) delete [] forces; } +/* ---------------------------------------------------------------------- */ + +// NOTE: if keeping add_forces (see NOTE above) +// then could make one replace_add_forces method with an extra "mode" arg +// for replace or add +// since these 2 methods are nearly identical void FixMDIEngine::add_forces(Error* error) { - // unable to convert to atomic units if LAMMPS is using lj units - if (strcmp(update->unit_style,"lj") == 0) - error->all(FLERR,"The >+FORCES MDI command does not support lj units"); - double angstrom_to_bohr; MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); double kelvin_to_hartree; @@ -918,7 +948,7 @@ void FixMDIEngine::add_forces(Error* error) if (master) { ierr = MDI_Recv((char*) forces, 3*atom->natoms, MDI_DOUBLE, driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to receive atom forces to driver"); + error->all(FLERR,"MDI: Unable to receive atom forces to driver"); } MPI_Bcast(forces,3*atom->natoms,MPI_DOUBLE,0,world); @@ -936,13 +966,10 @@ void FixMDIEngine::add_forces(Error* error) delete [] forces; } +/* ---------------------------------------------------------------------- */ void FixMDIEngine::send_cell(Error* error) { - // unable to convert to atomic units if LAMMPS is using lj units - if (strcmp(update->unit_style,"lj") == 0) - error->all(FLERR,"The angstrom * angstrom_to_bohr; for (int icell=0; icell < 9; icell++) { celldata[icell] *= unit_conv; @@ -972,6 +1000,6 @@ void FixMDIEngine::send_cell(Error* error) if (master) { ierr = MDI_Send((char*) celldata, 9, MDI_DOUBLE, driver_socket); if (ierr != 0) - error->all(FLERR,"Unable to send cell dimensions to driver"); + error->all(FLERR,"MDI: Unable to send cell dimensions to driver"); } } diff --git a/src/USER-MDI/fix_mdi_engine.h b/src/USER-MDI/fix_mdi_engine.h index d6509cf29d..11f5c0e900 100644 --- a/src/USER-MDI/fix_mdi_engine.h +++ b/src/USER-MDI/fix_mdi_engine.h @@ -37,6 +37,7 @@ class FixMDIEngine : public Fix { char *engine_mode(const char *node); // receive and update forces + void setup(int); void min_setup(int); void post_integrate(); @@ -50,12 +51,14 @@ class FixMDIEngine : public Fix { double kinetic_energy; // stores kinetic energy // current command + char *command; protected: void exchange_forces(); private: + int lmpunits; // REAL or METAL int master, ierr; int driver_socket; int most_recent_init; // which MDI init command was most recently received? @@ -74,6 +77,7 @@ class FixMDIEngine : public Fix { // -2 - after MD_INIT command followed by @PRE-FORCES (actually @INIT_OPTG?) // command to be executed at the target node + char *target_command; char *id_pe; @@ -82,6 +86,7 @@ class FixMDIEngine : public Fix { class Minimize *minimizer; class Compute *pe; class Compute *ke; + void send_types(Error *); void send_labels(Error *); void send_masses(Error *); @@ -95,7 +100,6 @@ class FixMDIEngine : public Fix { void add_forces(Error *); void receive_forces(Error *); void send_cell(Error *); - }; } diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp index 1fdf52f950..32e255a525 100644 --- a/src/USER-MDI/mdi_engine.cpp +++ b/src/USER-MDI/mdi_engine.cpp @@ -36,22 +36,19 @@ using namespace LAMMPS_NS; -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + trigger LAMMPS to start acting as an MDI engine + endlessly loop over receiving commands from driver and responding + much of the logic for this is in FixMDIEngine + when EXIT command is received, mdi_engine command exits +---------------------------------------------------------------------- */ -CommandMDIEngine::CommandMDIEngine(LAMMPS *lmp) : Command(lmp) { - return; -} - -CommandMDIEngine::~CommandMDIEngine() { - return; -} - -/* ---------------------------------------------------------------------- */ - -void CommandMDIEngine::command(int narg, char **arg) +void MDIEngine::command(int narg, char **arg) { + // list of nodes and commands that a MDI-compliant MD code should support + + // default node and its commands - // register the default node MDI_Register_Node("@DEFAULT"); MDI_Register_Command("@DEFAULT", "<@"); MDI_Register_Command("@DEFAULT", "FORCES"); MDI_Register_Command("@FORCES", "<@"); @@ -153,7 +155,8 @@ void CommandMDIEngine::command(int narg, char **arg) MDI_Register_Command("@FORCES", "@PRE-FORCES"); MDI_Register_Command("@FORCES", "EXIT"); - // register the coordinates node + // node at POST_INTEGRATE location in timestep + MDI_Register_Node("@COORDS"); MDI_Register_Command("@COORDS", "<@"); MDI_Register_Command("@COORDS", "find_fix_by_style("mdi/engine"); bool added_mdi_engine_fix = false; if (ifix < 0) { - modify->add_fix("_mdiengine_ all mdi/engine"); + modify->add_fix("MDI_ENGINE_INTERNAL all mdi/engine"); added_mdi_engine_fix = true; } // identify the mdi_engine fix + ifix = modify->find_fix_by_style("mdi/engine"); - if (ifix < 0) error->all(FLERR,"The mdi_engine command requires the mdi/engine fix"); mdi_fix = static_cast(modify->fix[ifix]); - /* format for MDI Engine command: - * mdi_engine - */ - if (narg > 0) error->all(FLERR,"Illegal MDI command"); + // check that LAMMPS is setup as a compatible MDI engine + + if (narg > 0) error->all(FLERR,"Illegal mdi_engine command"); if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use MDI command without atom IDs"); + error->all(FLERR,"Cannot use mdi_engine without atom IDs"); if (atom->tag_consecutive() == 0) - error->all(FLERR,"MDI command requires consecutive atom IDs"); + error->all(FLERR,"mdi_engine requires consecutive atom IDs"); + + // endless engine loop, responding to driver commands + + char *command; + + while (1) { + + // mdi_engine command only recognizes three nodes + // DEFAULT, INIT_MD, INIT_OPTG - // begin engine_mode - char *command = NULL; - while ( true ) { - // listen for MDI commands at the default command - // the response to most MDI commands is handled here command = mdi_fix->engine_mode("@DEFAULT"); + + // MDI commands for dynamics or minimization - // MDI commands that involve large-scale program flow are handled here if (strcmp(command,"@INIT_MD") == 0 ) { - // enter MD control loop - int received_exit = mdi_md(); - if ( received_exit == 1 ) { - return; - } - } - if (strcmp(command,"@INIT_OPTG") == 0 ) { - // enter minimizer control loop - int received_exit = mdi_optg(); - if ( received_exit == 1 ) { - return; - } - } - else if (strcmp(command,"EXIT") == 0 ) { - return; - } - else { - error->all(FLERR,fmt::format("MDI node exited with invalid command: {}",command)); - } + command = mdi_md(); + if (strcmp(command,"EXIT")) break; + + } else if (strcmp(command,"@INIT_OPTG") == 0 ) { + command = mdi_optg(); + if (strcmp(command,"EXIT")) break; + + } else if (strcmp(command,"EXIT") == 0) { + break; + + } else + error->all(FLERR, + fmt::format("MDI node exited with " + "invalid command: {}",command)); } - // remove the mdi/engine fix - if (added_mdi_engine_fix) modify->delete_fix("_mdiengine_"); + // remove mdi/engine fix that mdi_engine instantiated - return; + if (added_mdi_engine_fix) modify->delete_fix("MDI_ENGINE_INTERNAL"); } +/* ---------------------------------------------------------------------- + run an MD simulation under control of driver +---------------------------------------------------------------------- */ - -int CommandMDIEngine::mdi_md() +char *MDIEngine::mdi_md() { // initialize an MD simulation - update->whichflag = 1; // 1 for dynamics + + update->whichflag = 1; timer->init_timeout(); update->nsteps = 1; update->ntimestep = 0; @@ -248,119 +253,109 @@ int CommandMDIEngine::mdi_md() update->laststep = update->ntimestep + update->nsteps; update->beginstep = update->firststep; update->endstep = update->laststep; + lmp->init(); - // the MD simulation is now at the @INIT_MD node + // engine is now at @INIT_MD node + char *command = NULL; command = mdi_fix->engine_mode("@INIT_MD"); - if (strcmp(command,"@DEFAULT") == 0 ) { - // return, and flag for @DEFAULT node - return 0; - } - else if (strcmp(command,"EXIT") == 0 ) { - // return, and flag for global exit - return 1; - } + if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) + return command; + + // setup the MD simulation - // continue the MD simulation update->integrate->setup(1); - // the MD simulation is now at the @FORCES node command = mdi_fix->engine_mode("@FORCES"); - if (strcmp(command,"@DEFAULT") == 0 ) { - // return, and flag for @DEFAULT node - return 0; - } - else if (strcmp(command,"EXIT") == 0 ) { - // return, and flag for global exit - return 1; - } + if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) + return command; - // do MD iterations until told to exit - while ( true ) { + // run MD one step at a time - // run an MD timestep - update->whichflag = 1; // 1 for dynamics + while (1) { + update->whichflag = 1; timer->init_timeout(); update->nsteps += 1; update->laststep += 1; update->endstep = update->laststep; output->next = update->ntimestep + 1; + + // single MD timestep + update->integrate->run(1); - // get the most recent command the MDI engine received + // done with MD if driver sends @DEFAULT or EXIT + command = mdi_fix->command; - if (strcmp(command,"@DEFAULT") == 0 ) { - // return, and flag for @DEFAULT node - return 0; - } - else if (strcmp(command,"EXIT") == 0 ) { - // return, and flag for global exit - return 1; - } - + if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) + return command; } + return NULL; } +/* ---------------------------------------------------------------------- + perform minimization under control of driver +---------------------------------------------------------------------- */ - -int CommandMDIEngine::mdi_optg() +char *MDIEngine::mdi_optg() { - char *command = NULL; + // initialize an energy minization - // create instance of the Minimizer class Minimize *minimizer = new Minimize(lmp); - // initialize the minimizer in a way that ensures optimization will continue until MDI exits + // setup the minimizer in a way that ensures optimization + // will continue until MDI driver exits + update->etol = std::numeric_limits::min(); update->ftol = std::numeric_limits::min(); update->nsteps = std::numeric_limits::max(); update->max_eval = std::numeric_limits::max(); - update->whichflag = 2; // 2 for minimization + update->whichflag = 2; update->beginstep = update->firststep = update->ntimestep; update->endstep = update->laststep = update->firststep + update->nsteps; + lmp->init(); + // engine is now at @INIT_OPTG node + + char *command = NULL; command = mdi_fix->engine_mode("@INIT_OPTG"); - if (strcmp(command,"@DEFAULT") == 0 ) { - // return, and flag for @DEFAULT node - return 0; - } - else if (strcmp(command,"EXIT") == 0 ) { - // return, and flag for global exit - return 1; - } + if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) + return command; + + // setup the minimization update->minimize->setup(); + + // get new command + command = mdi_fix->command; - if (strcmp(command,"@DEFAULT") == 0 ) { - // return, and flag for @DEFAULT node - return 0; - } - else if (strcmp(command,"EXIT") == 0 ) { - // return, and flag for global exit - return 1; - } + if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) + return command; + + // NOTE: perform minimization forever, for huge # of steps ?? + // if you are expecting driver to terminate the minimization, + // not sure how control will return to this function ?? update->minimize->iterate(update->nsteps); + + // return if driver sends @DEFAULT or EXIT + command = mdi_fix->command; - if (strcmp(command,"@DEFAULT") == 0 ) { - // return, and flag for @DEFAULT node - return 0; - } - else if (strcmp(command,"EXIT") == 0 ) { - // return, and flag for global exit - return 1; - } + if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) + return command; - error->all(FLERR,fmt::format("MDI reached end of OPTG simulation with invalid command: {}",command)); - return 0; + error->all(FLERR, + fmt::format("MDI reached end of OPTG simulation " + "with invalid command: {}",command)); + return NULL; } diff --git a/src/USER-MDI/mdi_engine.h b/src/USER-MDI/mdi_engine.h index 8e74e05e6a..fb0216b667 100644 --- a/src/USER-MDI/mdi_engine.h +++ b/src/USER-MDI/mdi_engine.h @@ -13,27 +13,28 @@ #ifdef COMMAND_CLASS -CommandStyle(mdi_engine,CommandMDIEngine) +CommandStyle(mdi_engine,MDIEngine) #else -#ifndef LMP_COMMAND_MDI_ENGINE_H -#define LMP_COMMAND_MDI_ENGINE_H +#ifndef LMP_MDI_ENGINE_H +#define LMP_MDI_ENGINE_H #include "command.h" namespace LAMMPS_NS { - class CommandMDIEngine : public Command { +class MDIEngine : public Command { public: - CommandMDIEngine(class LAMMPS *); - virtual ~CommandMDIEngine(); + MDIEngine(LAMMPS *lmp) : Command(lmp) {} + virtual ~MDIEngine() {} void command(int, char **); - int mdi_md(); - int mdi_optg(); private: class FixMDIEngine *mdi_fix; + + char *mdi_md(); + char *mdi_optg(); }; } From b940914f457bd2767448cc3f9da7cf916f5fbba5 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Tue, 11 May 2021 14:51:26 -0400 Subject: [PATCH 037/125] Improvements to the MDI interface --- src/USER-MDI/fix_mdi_engine.cpp | 401 ++++++++++++++------------------ src/USER-MDI/fix_mdi_engine.h | 6 +- src/USER-MDI/mdi_engine.cpp | 31 +-- 3 files changed, 177 insertions(+), 261 deletions(-) diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index 3987e84f5b..e3709adffe 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -48,10 +48,9 @@ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : { if (narg != 3) error->all(FLERR,"Illegal fix mdi command"); - // NOTE: real & metal the 2 atomic-scale units LAMMPS has - // I suggest LAMMPS for MDI support both - // real: coords = Ang, eng = Kcal/mole, force = Kcal/mole/Ang - // metal: coords = Ang, eng = eV, force = eV/Ang + // The 2 atomic-scale units LAMMPS has are: + // real: coords = Ang, eng = Kcal/mole, force = Kcal/mole/Ang + // metal: coords = Ang, eng = eV, force = eV/Ang lmpunits = NONE; if (strcmp(update->unit_style,"real") == 0) lmpunits = REAL; @@ -70,6 +69,10 @@ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : strncpy(target_node, "\0", MDI_COMMAND_LENGTH); strncpy(current_node, "@DEFAULT", MDI_COMMAND_LENGTH); + // register the execute_command function with MDI + + MDI_Set_execute_command_func(lammps_execute_mdi_command, this); + // accept a communicator to the driver // master = 1 for proc 0, otherwise 0 @@ -116,9 +119,8 @@ int FixMDIEngine::setmask() int mask = 0; mask |= POST_INTEGRATE; - mask |= PRE_REVERSE; mask |= POST_FORCE; - mask |= MIN_PRE_FORCE; // NOTE: whack this? + mask |= MIN_PRE_FORCE; mask |= MIN_POST_FORCE; return mask; @@ -160,48 +162,19 @@ void FixMDIEngine::init() ke = modify->compute[icompute_ke]; // one-time allocation of add_force array - // NOTE: moved this here b/c natoms may not be defined when Fix is constructed - // NOTE: check that 3*natoms does not overflow a 32-bit int if (!add_force) { - memory->create(add_force,3*atom->natoms,"mdi/engine:add_force"); - for (int i = 0; i < 3*atom->natoms; i++) add_force[i] = 0.0; + int64_t ncoords = 3*atom->natoms; + memory->create(add_force,ncoords,"mdi/engine:add_force"); + for (int64_t i = 0; i < ncoords; i++) add_force[i] = 0.0; } } /* ---------------------------------------------------------------------- */ -void FixMDIEngine::setup(int vflag) -{ - // NOTE: this seems an odd place to compute these - // I think it would be better to compute these on-demand - // in response to a driver request? - - potential_energy = pe->compute_scalar(); - kinetic_energy = ke->compute_scalar(); - - // trigger potential energy computation on next timestep - // NOTE: there is no triggering needed for KE - - pe->addstep(update->ntimestep+1); - - if (most_recent_init == 1) engine_mode("@PRE-FORCES"); -} - -/* ---------------------------------------------------------------------- */ - void FixMDIEngine::min_setup(int vflag) { - // NOTE: this seems an odd place to compute these - - potential_energy = pe->compute_scalar(); - kinetic_energy = ke->compute_scalar(); - engine_mode("@FORCES"); - - // trigger potential energy computation on next timestep - - pe->addstep(update->ntimestep+1); } /* ---------------------------------------------------------------------- */ @@ -213,22 +186,6 @@ void FixMDIEngine::post_integrate() /* ---------------------------------------------------------------------- */ -void FixMDIEngine::pre_reverse(int eflag, int vflag) -{ - // NOTE: this seems an odd place to compute these - - potential_energy = pe->compute_scalar(); - kinetic_energy = ke->compute_scalar(); - - engine_mode("@PRE-FORCES"); - - // trigger potential energy computation on next timestep - - pe->addstep(update->ntimestep+1); -} - -/* ---------------------------------------------------------------------- */ - void FixMDIEngine::min_pre_force(int vflag) { engine_mode("@COORDS"); @@ -238,16 +195,7 @@ void FixMDIEngine::min_pre_force(int vflag) void FixMDIEngine::min_post_force(int vflag) { - // NOTE: this seems an odd place to compute these - - potential_energy = pe->compute_scalar(); - kinetic_energy = ke->compute_scalar(); - engine_mode("@FORCES"); - - // trigger potential energy computation on next timestep - - pe->addstep(update->ntimestep+1); } /* ---------------------------------------------------------------------- */ @@ -256,15 +204,6 @@ void FixMDIEngine::post_force(int vflag) { if (most_recent_init == 1) engine_mode("@FORCES"); else if (most_recent_init == 2) engine_mode("@FORCES"); - - // NOTE: should this also be done in this method? - // trigger potential energy computation on next timestep - // NOTE: in general, forcing the pair styles to compute PE every step - // is inefficient, would be better to think of another way to do this, - // e.g. at very end of a step, - // possibly by mdi_engine when knows it is needed - - pe->addstep(update->ntimestep+1); } // ---------------------------------------------------------------------- @@ -279,13 +218,6 @@ void FixMDIEngine::post_force(int vflag) int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) { - /* - if (screen) - fprintf(screen,"MDI command: %s\n",command); - if (logfile) - fprintf(logfile,"MDI command: %s:\n",command); - */ - // confirm this command is supported at this node int command_exists = 0; @@ -294,14 +226,15 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) if (ierr != 0) error->all(FLERR,"MDI: Unable to check whether current command is supported"); if (command_exists != 1) - error->all(FLERR,"MDI: Received an unsupported at current node"); + error->all(FLERR,"MDI: Received a command that is unsupported at current node"); // respond to any driver command - // send calculation status to the driver - // NOTE: why does STATUS have extra spaces? + // send calculation status to the driver; + // STATUS is not part of the MDI Standard, + // and is included here for i-PI compatibility - if (strcmp(command,"STATUS ") == 0 ) { + if (strcmp(command,"STATUS") == 0 ) { if (master) { ierr = MDI_Send_Command("READY", mdicomm); if (ierr != 0) @@ -360,15 +293,15 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) } else if (strcmp(command,"FORCES") == 0 ) { - receive_forces(error); + receive_forces(error, 0); - // receive additional forces from the driver - // these can be added prior to SHAKE or other post-processing - // NOTE: maybe this is now not necessary? + // add forces received from the driver to current forces - } else if (strcmp(command,"+FORCES") == 0 ) { - add_forces(error); + } else if (strcmp(command,">+FORCES") == 0 ) { + receive_forces(error, 1); // initialize new MD simulation or minimization // return control to return to mdi_engine @@ -404,23 +337,10 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) } else if (strcmp(command,"max_eval = 0; } + + } else if (strcmp(command,"@COORDS") == 0 ) { + strncpy(target_node, "@COORDS", MDI_COMMAND_LENGTH); + local_exit_flag = true; + + } else if (strcmp(command,"@FORCES") == 0 ) { + strncpy(target_node, "@FORCES", MDI_COMMAND_LENGTH); + local_exit_flag = true; } else if (strcmp(command,"EXIT") == 0 ) { // exit the driver code @@ -473,17 +401,12 @@ char *FixMDIEngine::engine_mode(const char *node) if (strcmp(target_node,"\0") != 0 && strcmp(target_node,current_node) != 0) local_exit_flag = true; - // register the execute_command function with MDI - // NOTE: does this need to be done multiple times ?? - - MDI_Set_execute_command_func(lammps_execute_mdi_command, this); - // respond to commands from the driver while (not exit_flag and not local_exit_flag) { // read the next command from the driver - // NOTE: all procs call this, but only proc 0 receives command? + // all procs call this, but only proc 0 receives the command ierr = MDI_Recv_Command(command, driver_socket); if (ierr != 0) @@ -514,16 +437,20 @@ char *FixMDIEngine::engine_mode(const char *node) void FixMDIEngine::receive_coordinates(Error* error) { + // get conversion factor to atomic units double posconv; - // NOTE: logic like this everywhere else + // real: coords = Ang, eng = Kcal/mole, force = Kcal/mole/Ang + // metal: coords = Ang, eng = eV, force = eV/Ang if (lmpunits == REAL) { double angstrom_to_bohr; MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); posconv=force->angstrom/angstrom_to_bohr; } else if (lmpunits == METAL) { - // ?? + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + posconv=force->angstrom/angstrom_to_bohr; } // create buffer to hold all coords @@ -572,24 +499,27 @@ void FixMDIEngine::receive_coordinates(Error* error) void FixMDIEngine::send_coordinates(Error* error) { + // get conversion factor to atomic units double posconv; - double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); - posconv=force->angstrom/angstrom_to_bohr; + if (lmpunits == REAL) { + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + posconv=force->angstrom/angstrom_to_bohr; + } else if (lmpunits == METAL) { + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + posconv=force->angstrom/angstrom_to_bohr; + } + int64_t ncoords = 3*atom->natoms; double *coords; double *coords_reduced; - - // NOTE: I suggest - // double *coords; - // memory->create(coords,3*atom->natoms,"mdi:coords"); - - coords = new double[3*atom->natoms]; - coords_reduced = new double[3*atom->natoms]; + memory->create(coords,ncoords,"mdi/engine:coords"); + memory->create(coords_reduced,ncoords,"mdi/engine:coords_reduced"); // zero coords - for (int icoord = 0; icoord < 3*atom->natoms; icoord++) coords[icoord] = 0.0; + for (int64_t icoord = 0; icoord < ncoords; icoord++) coords[icoord] = 0.0; // copy local atoms into buffer at correct locations @@ -611,8 +541,8 @@ void FixMDIEngine::send_coordinates(Error* error) error->all(FLERR,"MDI: Unable to send coordinates to driver"); } - delete [] coords; - delete [] coords_reduced; + memory->destroy(coords); + memory->destroy(coords_reduced); } /* ---------------------------------------------------------------------- */ @@ -622,8 +552,8 @@ void FixMDIEngine::send_charges(Error* error) double *charges; double *charges_reduced; - charges = new double[atom->natoms]; - charges_reduced = new double[atom->natoms]; + memory->create(charges,atom->natoms,"mdi/engine:charges"); + memory->create(charges_reduced,atom->natoms,"mdi/engine:charges_reduced"); // zero the charges array @@ -646,8 +576,8 @@ void FixMDIEngine::send_charges(Error* error) error->all(FLERR,"MDI: Unable to send charges to driver"); } - delete [] charges; - delete [] charges_reduced; + memory->destroy(charges); + memory->destroy(charges_reduced); } @@ -655,20 +585,31 @@ void FixMDIEngine::send_charges(Error* error) void FixMDIEngine::send_energy(Error* error) { + // get conversion factor to atomic units + double energy_conv; + if (lmpunits == REAL) { + double kelvin_to_hartree; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + energy_conv = kelvin_to_hartree/force->boltz; + } else if (lmpunits == METAL) { + double ev_to_hartree; + MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + energy_conv = ev_to_hartree; + } + + double kelvin_to_hartree; MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); - // NOTE: I suggest you invoke the 2 computes here - - double pe = potential_energy; - double ke = kinetic_energy; + double potential_energy = pe->compute_scalar(); + double kinetic_energy = ke->compute_scalar(); double total_energy; double *send_energy = &total_energy; // convert the energy to atomic units - pe *= kelvin_to_hartree/force->boltz; - ke *= kelvin_to_hartree/force->boltz; - total_energy = pe + ke; + potential_energy *= energy_conv; + kinetic_energy *= energy_conv; + total_energy = potential_energy + kinetic_energy; if (master) { ierr = MDI_Send((char*) send_energy, 1, MDI_DOUBLE, driver_socket); @@ -681,16 +622,23 @@ void FixMDIEngine::send_energy(Error* error) void FixMDIEngine::send_pe(Error* error) { - double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + // get conversion factor to atomic units + double energy_conv; + if (lmpunits == REAL) { + double kelvin_to_hartree; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + energy_conv = kelvin_to_hartree/force->boltz; + } else if (lmpunits == METAL) { + double ev_to_hartree; + MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + energy_conv = ev_to_hartree; + } - // NOTE: I suggest you invoke the PE compute here - - double pe = potential_energy; - double *send_energy = &pe; + double potential_energy = pe->compute_scalar(); + double *send_energy = &potential_energy; // convert the energy to atomic units - pe *= kelvin_to_hartree/force->boltz; + potential_energy *= energy_conv; if (master) { ierr = MDI_Send((char*) send_energy, 1, MDI_DOUBLE, driver_socket); @@ -703,16 +651,23 @@ void FixMDIEngine::send_pe(Error* error) void FixMDIEngine::send_ke(Error* error) { - double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + // get conversion factor to atomic units + double energy_conv; + if (lmpunits == REAL) { + double kelvin_to_hartree; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + energy_conv = kelvin_to_hartree/force->boltz; + } else if (lmpunits == METAL) { + double ev_to_hartree; + MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + energy_conv = ev_to_hartree; + } - // NOTE: I suggest you invoke the KE compute here - - double ke = kinetic_energy; - double *send_energy = &ke; + double kinetic_energy = ke->compute_scalar(); + double *send_energy = &kinetic_energy; // convert the energy to atomic units - ke *= kelvin_to_hartree/force->boltz; + kinetic_energy *= energy_conv; if (master) { ierr = MDI_Send((char*) send_energy, 1, MDI_DOUBLE, driver_socket); @@ -768,8 +723,10 @@ void FixMDIEngine::send_masses(Error* error) int * const type = atom->type; int nlocal = atom->nlocal; - double *mass_by_atom = new double[atom->natoms]; - double *mass_by_atom_reduced = new double[atom->natoms]; + double *mass_by_atom; + double *mass_by_atom_reduced; + memory->create(mass_by_atom,atom->natoms,"mdi/engine:mass_by_atom"); + memory->create(mass_by_atom_reduced,atom->natoms,"mdi/engine:mass_by_atom_reduced"); for (int iatom=0; iatom < atom->natoms; iatom++) { mass_by_atom[iatom] = 0.0; } @@ -796,24 +753,30 @@ void FixMDIEngine::send_masses(Error* error) if (ierr != 0) error->all(FLERR,"MDI: Unable to send atom masses to driver"); } - - delete [] mass_by_atom; - delete [] mass_by_atom_reduced; + + memory->destroy(mass_by_atom); + memory->destroy(mass_by_atom_reduced); } /* ---------------------------------------------------------------------- */ void FixMDIEngine::send_forces(Error* error) { - double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); - double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); - - double potconv, posconv, forceconv; - potconv=kelvin_to_hartree/force->boltz; - posconv=force->angstrom/angstrom_to_bohr; - forceconv=potconv*posconv; + // get conversion factor to atomic units + double force_conv; + if (lmpunits == REAL) { + double kelvin_to_hartree; + double angstrom_to_bohr; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + force_conv=(kelvin_to_hartree/force->boltz)*(force->angstrom/angstrom_to_bohr); + } else if (lmpunits == METAL) { + double ev_to_hartree; + double angstrom_to_bohr; + MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + force_conv = ev_to_hartree / angstrom_to_bohr; + } double *forces; double *forces_reduced; @@ -821,9 +784,10 @@ void FixMDIEngine::send_forces(Error* error) int *mask = atom->mask; int nlocal = atom->nlocal; + int64_t ncoords = 3*atom->natoms; - forces = new double[3*atom->natoms]; - forces_reduced = new double[3*atom->natoms]; + memory->create(forces,ncoords,"mdi/engine:forces"); + memory->create(forces_reduced,ncoords,"mdi/engine:forces_reduced"); x_buf = new double[3*nlocal]; // zero the forces array @@ -864,9 +828,9 @@ void FixMDIEngine::send_forces(Error* error) // pick local atoms from the buffer double **f = atom->f; for (int i = 0; i < nlocal; i++) { - forces[3*(atom->tag[i]-1)+0] = f[i][0]*forceconv; - forces[3*(atom->tag[i]-1)+1] = f[i][1]*forceconv; - forces[3*(atom->tag[i]-1)+2] = f[i][2]*forceconv; + forces[3*(atom->tag[i]-1)+0] = f[i][0]*force_conv; + forces[3*(atom->tag[i]-1)+1] = f[i][1]*force_conv; + forces[3*(atom->tag[i]-1)+2] = f[i][2]*force_conv; } // reduce the forces onto rank 0 @@ -879,28 +843,39 @@ void FixMDIEngine::send_forces(Error* error) error->all(FLERR,"MDI: Unable to send atom forces to driver"); } - delete [] forces; - delete [] forces_reduced; + memory->destroy(forces); + memory->destroy(forces_reduced); delete [] x_buf; } /* ---------------------------------------------------------------------- */ -void FixMDIEngine::receive_forces(Error* error) +// Receive forces from the driver +// mode = 0: replace current forces with forces from driver +// mode = 1: add forces from driver to current forces + +void FixMDIEngine::receive_forces(Error* error, int mode) { - double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); - double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); - - double potconv, posconv, forceconv; - potconv=kelvin_to_hartree/force->boltz; - posconv=force->angstrom/angstrom_to_bohr; - forceconv=potconv*posconv; + // get conversion factor to atomic units + double force_conv; + if (lmpunits == REAL) { + double kelvin_to_hartree; + double angstrom_to_bohr; + MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + force_conv=(kelvin_to_hartree/force->boltz)*(force->angstrom/angstrom_to_bohr); + } else if (lmpunits == METAL) { + double ev_to_hartree; + double angstrom_to_bohr; + MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + force_conv = ev_to_hartree / angstrom_to_bohr; + } + int64_t ncoords = 3*atom->natoms; double *forces; - forces = new double[3*atom->natoms]; + memory->create(forces,ncoords,"mdi/engine:forces"); if (master) { ierr = MDI_Recv((char*) forces, 3*atom->natoms, MDI_DOUBLE, driver_socket); @@ -914,56 +889,22 @@ void FixMDIEngine::receive_forces(Error* error) int *mask = atom->mask; int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - f[i][0] = forces[3*(atom->tag[i]-1)+0]/forceconv; - f[i][1] = forces[3*(atom->tag[i]-1)+1]/forceconv; - f[i][2] = forces[3*(atom->tag[i]-1)+2]/forceconv; + if ( mode == 0 ) { // Replace + for (int i = 0; i < nlocal; i++) { + f[i][0] = forces[3*(atom->tag[i]-1)+0]/force_conv; + f[i][1] = forces[3*(atom->tag[i]-1)+1]/force_conv; + f[i][2] = forces[3*(atom->tag[i]-1)+2]/force_conv; + } + } + else { + for (int i = 0; i < nlocal; i++) { + f[i][0] += forces[3*(atom->tag[i]-1)+0]/force_conv; + f[i][1] += forces[3*(atom->tag[i]-1)+1]/force_conv; + f[i][2] += forces[3*(atom->tag[i]-1)+2]/force_conv; + } } - delete [] forces; -} - -/* ---------------------------------------------------------------------- */ - -// NOTE: if keeping add_forces (see NOTE above) -// then could make one replace_add_forces method with an extra "mode" arg -// for replace or add -// since these 2 methods are nearly identical - -void FixMDIEngine::add_forces(Error* error) -{ - double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); - double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); - - double potconv, posconv, forceconv; - potconv=kelvin_to_hartree/force->boltz; - posconv=force->angstrom * angstrom_to_bohr; - forceconv=potconv*posconv; - - double *forces; - forces = new double[3*atom->natoms]; - - if (master) { - ierr = MDI_Recv((char*) forces, 3*atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to receive atom forces to driver"); - } - MPI_Bcast(forces,3*atom->natoms,MPI_DOUBLE,0,world); - - // pick local atoms from the buffer - double **f = atom->f; - int *mask = atom->mask; - int nlocal = atom->nlocal; - - for (int i = 0; i < nlocal; i++) { - f[i][0] += forces[3*(atom->tag[i]-1)+0]/forceconv; - f[i][1] += forces[3*(atom->tag[i]-1)+1]/forceconv; - f[i][2] += forces[3*(atom->tag[i]-1)+2]/forceconv; - } - - delete [] forces; + memory->destroy(forces); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-MDI/fix_mdi_engine.h b/src/USER-MDI/fix_mdi_engine.h index 11f5c0e900..c60e6acbd5 100644 --- a/src/USER-MDI/fix_mdi_engine.h +++ b/src/USER-MDI/fix_mdi_engine.h @@ -38,11 +38,10 @@ class FixMDIEngine : public Fix { // receive and update forces - void setup(int); + //void setup(int); void min_setup(int); void post_integrate(); void post_force(int); - void pre_reverse(int, int); void min_pre_force(int); //@COORDS void min_post_force(int); //@FORCES @@ -97,8 +96,7 @@ class FixMDIEngine : public Fix { void send_forces(Error *); void send_pe(Error *); void send_ke(Error *); - void add_forces(Error *); - void receive_forces(Error *); + void receive_forces(Error *, int); void send_cell(Error *); }; diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp index 32e255a525..ce20e5ab9e 100644 --- a/src/USER-MDI/mdi_engine.cpp +++ b/src/USER-MDI/mdi_engine.cpp @@ -107,30 +107,6 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Command("@INIT_OPTG", "@FORCES"); MDI_Register_Command("@INIT_OPTG", "EXIT"); - // node at PRE_FORCE location in timestep - // NOTE: remove this? - - MDI_Register_Node("@PRE-FORCES"); - MDI_Register_Command("@PRE-FORCES", "<@"); - MDI_Register_Command("@PRE-FORCES", "COORDS"); - MDI_Register_Command("@PRE-FORCES", ">FORCES"); - MDI_Register_Command("@PRE-FORCES", "@"); - MDI_Register_Command("@PRE-FORCES", "@COORDS"); - MDI_Register_Command("@PRE-FORCES", "@DEFAULT"); - MDI_Register_Command("@PRE-FORCES", "@FORCES"); - MDI_Register_Command("@PRE-FORCES", "@PRE-FORCES"); - MDI_Register_Command("@PRE-FORCES", "EXIT"); - // node at POST_FORCE location in timestep MDI_Register_Node("@FORCES"); @@ -341,9 +317,10 @@ char *MDIEngine::mdi_optg() if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) return command; - // NOTE: perform minimization forever, for huge # of steps ?? - // if you are expecting driver to terminate the minimization, - // not sure how control will return to this function ?? + // Start a minimization, which is configured to run (essentially) + // infinite steps. When the driver sends the EXIT command, + // the minimizer's energy and force tolerances are set to + // extremely large values, causing the minimization to end. update->minimize->iterate(update->nsteps); From edfb27f964a2165459a22b902ecad441310decdb Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Tue, 11 May 2021 16:05:56 -0400 Subject: [PATCH 038/125] Add support for MDI CELL_DISPL commands --- src/USER-MDI/fix_mdi_engine.cpp | 74 ++++++++++++++++++++++++++++----- src/USER-MDI/fix_mdi_engine.h | 2 + src/USER-MDI/mdi_engine.cpp | 25 +++++++++-- 3 files changed, 87 insertions(+), 14 deletions(-) diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index e3709adffe..eff4c2f100 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -278,6 +278,12 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) } else if (strcmp(command,"CELL_DISPL") == 0 ) { + receive_celldispl(error); + } else if (strcmp(command,">COORDS") == 0 ) { receive_coordinates(error); @@ -682,9 +688,6 @@ void FixMDIEngine::send_types(Error* error) { int * const type = atom->type; - // NOTE: why is this not supported? - // maybe MDI labels = LAMMPS types? - if (master) { ierr = MDI_Send((char*) type, atom->natoms, MDI_INT, driver_socket); if (ierr != 0) @@ -812,8 +815,6 @@ void FixMDIEngine::send_forces(Error* error) lmp->init(); update->integrate->setup_minimal(1); - // NOTE: can this be done here instead of below? - if ( strcmp(current_node, "@DEFAULT") == 0 ) { // restore the original set of coordinates double **x_new = atom->x; @@ -925,11 +926,6 @@ void FixMDIEngine::send_cell(Error* error) celldata[6] = domain->xz; celldata[7] = domain->yz; celldata[8] = domain->boxhi[2] - domain->boxlo[2]; - /* - celldata[9 ] = domain->boxlo[0]; - celldata[10] = domain->boxlo[1]; - celldata[11] = domain->boxlo[2]; - */ // convert the units to bohr @@ -944,3 +940,61 @@ void FixMDIEngine::send_cell(Error* error) error->all(FLERR,"MDI: Unable to send cell dimensions to driver"); } } + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::send_celldispl(Error* error) +{ + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + + double celldata[3]; + + celldata[0] = domain->boxlo[0]; + celldata[1] = domain->boxlo[1]; + celldata[2] = domain->boxlo[2]; + + // convert the units to bohr + + double unit_conv = force->angstrom * angstrom_to_bohr; + for (int icell=0; icell < 3; icell++) { + celldata[icell] *= unit_conv; + } + + if (master) { + ierr = MDI_Send((char*) celldata, 3, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"MDI: Unable to send cell displacement to driver"); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIEngine::receive_celldispl(Error* error) +{ + // receive the cell displacement from the driver + double celldata[3]; + if (master) { + ierr = MDI_Recv((char*) celldata, 3, MDI_DOUBLE, driver_socket); + if (ierr != 0) + error->all(FLERR,"MDI: Unable to receive cell displacement from driver"); + } + MPI_Bcast(&celldata[0],3,MPI_DOUBLE,0,world); + + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + double unit_conv = force->angstrom * angstrom_to_bohr; + + double old_boxlo[3]; + old_boxlo[0] = domain->boxlo[0]; + old_boxlo[1] = domain->boxlo[1]; + old_boxlo[2] = domain->boxlo[2]; + + // adjust the values of boxlo and boxhi for the new cell displacement vector + domain->boxlo[0] = celldata[0] / unit_conv; + domain->boxlo[1] = celldata[1] / unit_conv; + domain->boxlo[2] = celldata[2] / unit_conv; + domain->boxhi[0] += domain->boxlo[0] - old_boxlo[0]; + domain->boxhi[1] += domain->boxlo[1] - old_boxlo[1]; + domain->boxhi[2] += domain->boxlo[2] - old_boxlo[2]; +} diff --git a/src/USER-MDI/fix_mdi_engine.h b/src/USER-MDI/fix_mdi_engine.h index c60e6acbd5..30d199a9a9 100644 --- a/src/USER-MDI/fix_mdi_engine.h +++ b/src/USER-MDI/fix_mdi_engine.h @@ -98,6 +98,8 @@ class FixMDIEngine : public Fix { void send_ke(Error *); void receive_forces(Error *, int); void send_cell(Error *); + void send_celldispl(Error *); + void receive_celldispl(Error *); }; } diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp index ce20e5ab9e..e1982d15ff 100644 --- a/src/USER-MDI/mdi_engine.cpp +++ b/src/USER-MDI/mdi_engine.cpp @@ -52,11 +52,14 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Node("@DEFAULT"); MDI_Register_Command("@DEFAULT", "<@"); MDI_Register_Command("@DEFAULT", "CELL_DISPL"); MDI_Register_Command("@DEFAULT", ">COORDS"); MDI_Register_Command("@DEFAULT", "@INIT_MD"); MDI_Register_Command("@DEFAULT", "@INIT_OPTG"); @@ -67,6 +70,7 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Node("@INIT_MD"); MDI_Register_Command("@INIT_MD", "<@"); MDI_Register_Command("@INIT_MD", "CELL_DISPL"); MDI_Register_Command("@INIT_MD", ">COORDS"); MDI_Register_Command("@INIT_MD", ">FORCES"); + MDI_Register_Command("@INIT_MD", ">+FORCES"); MDI_Register_Command("@INIT_MD", "@"); MDI_Register_Command("@INIT_MD", "@COORDS"); MDI_Register_Command("@INIT_MD", "@DEFAULT"); MDI_Register_Command("@INIT_MD", "@FORCES"); - MDI_Register_Command("@INIT_MD", "@PRE-FORCES"); MDI_Register_Command("@INIT_MD", "EXIT"); // node for setting up and running a minimization @@ -90,6 +96,7 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Node("@INIT_OPTG"); MDI_Register_Command("@INIT_OPTG", "<@"); MDI_Register_Command("@INIT_OPTG", "CELL_DISPL"); MDI_Register_Command("@INIT_OPTG", ">COORDS"); MDI_Register_Command("@INIT_OPTG", ">FORCES"); + MDI_Register_Command("@INIT_OPTG", ">+FORCES"); MDI_Register_Command("@INIT_OPTG", "@"); MDI_Register_Command("@INIT_OPTG", "@COORDS"); MDI_Register_Command("@INIT_OPTG", "@DEFAULT"); @@ -111,8 +121,10 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Node("@FORCES"); MDI_Register_Callback("@FORCES", ">FORCES"); + MDI_Register_Callback("@FORCES", ">+FORCES"); MDI_Register_Command("@FORCES", "<@"); MDI_Register_Command("@FORCES", "CELL_DISPL"); MDI_Register_Command("@FORCES", ">COORDS"); MDI_Register_Command("@FORCES", ">FORCES"); + MDI_Register_Command("@FORCES", ">+FORCES"); MDI_Register_Command("@FORCES", "@"); MDI_Register_Command("@FORCES", "@COORDS"); MDI_Register_Command("@FORCES", "@DEFAULT"); MDI_Register_Command("@FORCES", "@FORCES"); - MDI_Register_Command("@FORCES", "@PRE-FORCES"); MDI_Register_Command("@FORCES", "EXIT"); // node at POST_INTEGRATE location in timestep @@ -136,6 +150,7 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Node("@COORDS"); MDI_Register_Command("@COORDS", "<@"); MDI_Register_Command("@COORDS", "CELL_DISPL"); MDI_Register_Command("@COORDS", ">COORDS"); MDI_Register_Command("@COORDS", ">FORCES"); + MDI_Register_Command("@COORDS", ">+FORCES"); MDI_Register_Command("@COORDS", "@"); MDI_Register_Command("@COORDS", "@COORDS"); MDI_Register_Command("@COORDS", "@DEFAULT"); MDI_Register_Command("@COORDS", "@FORCES"); - MDI_Register_Command("@COORDS", "@PRE-FORCES"); MDI_Register_Command("@COORDS", "EXIT"); // if the mdi_engine fix is not already present, add it now From 04754bc8120b62aa2f0802827666658b447ac5f1 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Tue, 11 May 2021 16:46:13 -0400 Subject: [PATCH 039/125] Add support for MDI >CELL command --- src/USER-MDI/fix_mdi_engine.cpp | 50 +++++++++++++++++++++++++++++++-- src/USER-MDI/fix_mdi_engine.h | 1 + src/USER-MDI/mdi_engine.cpp | 5 ++++ 3 files changed, 54 insertions(+), 2 deletions(-) diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index eff4c2f100..6806c2d720 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -273,11 +273,12 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) } else if (strcmp(command,"CELL command - } else if (strcmp(command,"CELL") == 0 ) { + receive_cell(error); + } else if (strcmp(command,"all(FLERR,"MDI: Unable to send cell dimensions to driver"); + } + MPI_Bcast(&celldata[0],9,MPI_DOUBLE,0,world); + + + double angstrom_to_bohr; + MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + double unit_conv = force->angstrom * angstrom_to_bohr; + for (int icell=0; icell < 9; icell++) { + celldata[icell] /= unit_conv; + } + + // ensure that the new cell vector is orthogonal + double small = std::numeric_limits::min(); + if ( abs( celldata[1] ) > small or + abs( celldata[2] ) > small or + abs( celldata[3] ) > small or + abs( celldata[5] ) > small or + abs( celldata[6] ) > small or + abs( celldata[7] ) > small) { + error->all(FLERR,"MDI: LAMMPS currently only supports the >CELL command for orthogonal cell vectors"); + } + + // set the new LAMMPS cell dimensions + // This only works for orthogonal cell vectors. + // Supporting the more general case would be possible, + // but considerably more complex. + domain->boxhi[0] = celldata[0] + domain->boxlo[0]; + domain->boxhi[1] = celldata[4] + domain->boxlo[1]; + domain->boxhi[2] = celldata[8] + domain->boxlo[2]; + domain->xy = 0.0; + domain->xz = 0.0; + domain->yz = 0.0; +} + +/* ---------------------------------------------------------------------- */ + void FixMDIEngine::send_celldispl(Error* error) { double angstrom_to_bohr; diff --git a/src/USER-MDI/fix_mdi_engine.h b/src/USER-MDI/fix_mdi_engine.h index 30d199a9a9..dc4126db9a 100644 --- a/src/USER-MDI/fix_mdi_engine.h +++ b/src/USER-MDI/fix_mdi_engine.h @@ -98,6 +98,7 @@ class FixMDIEngine : public Fix { void send_ke(Error *); void receive_forces(Error *, int); void send_cell(Error *); + void receive_cell(Error *); void send_celldispl(Error *); void receive_celldispl(Error *); }; diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp index e1982d15ff..0a7c9c20fb 100644 --- a/src/USER-MDI/mdi_engine.cpp +++ b/src/USER-MDI/mdi_engine.cpp @@ -59,6 +59,7 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Command("@DEFAULT", "CELL"); MDI_Register_Command("@DEFAULT", ">CELL_DISPL"); MDI_Register_Command("@DEFAULT", ">COORDS"); MDI_Register_Command("@DEFAULT", "@INIT_MD"); @@ -81,6 +82,7 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Command("@INIT_MD", "CELL"); MDI_Register_Command("@INIT_MD", ">CELL_DISPL"); MDI_Register_Command("@INIT_MD", ">COORDS"); MDI_Register_Command("@INIT_MD", ">FORCES"); @@ -107,6 +109,7 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Command("@INIT_OPTG", "CELL"); MDI_Register_Command("@INIT_OPTG", ">CELL_DISPL"); MDI_Register_Command("@INIT_OPTG", ">COORDS"); MDI_Register_Command("@INIT_OPTG", ">FORCES"); @@ -135,6 +138,7 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Command("@FORCES", "CELL"); MDI_Register_Command("@FORCES", ">CELL_DISPL"); MDI_Register_Command("@FORCES", ">COORDS"); MDI_Register_Command("@FORCES", ">FORCES"); @@ -161,6 +165,7 @@ void MDIEngine::command(int narg, char **arg) MDI_Register_Command("@COORDS", "CELL"); MDI_Register_Command("@COORDS", ">CELL_DISPL"); MDI_Register_Command("@COORDS", ">COORDS"); MDI_Register_Command("@COORDS", ">FORCES"); From 6fa136f2303a3f703735027fe719a116ea44550e Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Tue, 11 May 2021 20:31:13 -0400 Subject: [PATCH 040/125] Add MDI_Comm typedef to dummy MDI interface --- src/mdi_interface.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/mdi_interface.h b/src/mdi_interface.h index 825e9541dc..15ed6cfea0 100644 --- a/src/mdi_interface.h +++ b/src/mdi_interface.h @@ -26,6 +26,7 @@ // dummy interface to MDI // needed for compiling when MDI is not installed + typedef int MDI_Comm; int MDI_Init(int* argc, char ***argv) {return 0;}; int MDI_Initialized(int* flag) {return 0;}; int MDI_MPI_get_world_comm(void* world_comm) {return 0;}; From 1cbfcf51820942aba92707f8f6d28276d884d158 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Wed, 12 May 2021 08:44:23 -0400 Subject: [PATCH 041/125] Fix bug in mdi_interface.h --- src/mdi_interface.h | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/mdi_interface.h b/src/mdi_interface.h index 15ed6cfea0..9c90663696 100644 --- a/src/mdi_interface.h +++ b/src/mdi_interface.h @@ -27,11 +27,11 @@ // needed for compiling when MDI is not installed typedef int MDI_Comm; - int MDI_Init(int* argc, char ***argv) {return 0;}; - int MDI_Initialized(int* flag) {return 0;}; - int MDI_MPI_get_world_comm(void* world_comm) {return 0;}; - int MDI_Plugin_get_argc(int* argc) {return 0;}; - int MDI_Plugin_get_argv(char*** argv) {return 0;}; + inline int MDI_Init(int* argc, char ***argv) {return 0;}; + inline int MDI_Initialized(int* flag) {return 0;}; + inline int MDI_MPI_get_world_comm(void* world_comm) {return 0;}; + inline int MDI_Plugin_get_argc(int* argc) {return 0;}; + inline int MDI_Plugin_get_argv(char*** argv) {return 0;}; #endif #endif From 74db24110f28f885705927e64823ee687959c338 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Wed, 12 May 2021 14:45:56 -0400 Subject: [PATCH 042/125] Fix bug when using mdi_engine command in parallel --- cmake/Modules/Packages/USER-MDI.cmake | 4 ++-- lib/mdi/Install.py | 3 ++- src/USER-MDI/fix_mdi_engine.cpp | 14 +++++++------- 3 files changed, 11 insertions(+), 10 deletions(-) diff --git a/cmake/Modules/Packages/USER-MDI.cmake b/cmake/Modules/Packages/USER-MDI.cmake index e88ed47e25..25df4757f9 100644 --- a/cmake/Modules/Packages/USER-MDI.cmake +++ b/cmake/Modules/Packages/USER-MDI.cmake @@ -7,8 +7,8 @@ endif() option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an already installed one" ${DOWNLOAD_MDI_DEFAULT}) if(DOWNLOAD_MDI) message(STATUS "MDI download requested - we will build our own") - set(mdi_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.2.7.tar.gz" CACHE STRING "URL for MDI tarball") - set(mdi_MD5 "2f3177b30ccdbd6ae28ea3bdd5fed0db" CACHE STRING "MD5 checksum for MDI tarball") + set(mdi_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.2.9.tar.gz" CACHE STRING "URL for MDI tarball") + set(mdi_MD5 "ddfa46d6ee15b4e59cfd527ec7212184" CACHE STRING "MD5 checksum for MDI tarball") mark_as_advanced(mdi_URL) mark_as_advanced(mdi_MD5) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index b2dba5b400..4c30962a31 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -34,12 +34,13 @@ make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (usi # settings -version = "1.2.7" +version = "1.2.9" url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version # known checksums for different MDI versions. used to validate the download. checksums = { \ '1.2.7' : '2f3177b30ccdbd6ae28ea3bdd5fed0db' \ + '1.2.9' : 'ddfa46d6ee15b4e59cfd527ec7212184' \ } # print error message or help diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index 6806c2d720..f60977f1be 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -78,10 +78,8 @@ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : master = (comm->me==0) ? 1 : 0; - if (master) { - MDI_Accept_Communicator(&driver_socket); - if (driver_socket <= 0) error->all(FLERR,"Unable to connect to driver"); - } else driver_socket = 0; + MDI_Accept_Communicator(&driver_socket); + if (driver_socket <= 0) error->all(FLERR,"Unable to connect to driver"); // create computes for KE and PE @@ -220,9 +218,11 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) { // confirm this command is supported at this node - int command_exists = 0; - ierr = MDI_Check_Command_Exists(current_node, command, - MDI_COMM_NULL, &command_exists); + int command_exists = 1; + if (master) { + ierr = MDI_Check_Command_Exists(current_node, command, + MDI_COMM_NULL, &command_exists); + } if (ierr != 0) error->all(FLERR,"MDI: Unable to check whether current command is supported"); if (command_exists != 1) From 6f9f13c97b0fcabe1f573fb54bc9578612f00793 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Wed, 12 May 2021 14:59:59 -0400 Subject: [PATCH 043/125] Update style of MDI function calls --- src/USER-MDI/fix_mdi_engine.cpp | 54 ++++---- src/USER-MDI/mdi_engine.cpp | 228 ++++++++++++++++---------------- 2 files changed, 141 insertions(+), 141 deletions(-) diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index f60977f1be..3035464529 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -78,7 +78,7 @@ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : master = (comm->me==0) ? 1 : 0; - MDI_Accept_Communicator(&driver_socket); + MDI_Accept_communicator(&driver_socket); if (driver_socket <= 0) error->all(FLERR,"Unable to connect to driver"); // create computes for KE and PE @@ -220,7 +220,7 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) int command_exists = 1; if (master) { - ierr = MDI_Check_Command_Exists(current_node, command, + ierr = MDI_Check_command_exists(current_node, command, MDI_COMM_NULL, &command_exists); } if (ierr != 0) @@ -236,7 +236,7 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) if (strcmp(command,"STATUS") == 0 ) { if (master) { - ierr = MDI_Send_Command("READY", mdicomm); + ierr = MDI_Send_command("READY", mdicomm); if (ierr != 0) error->all(FLERR,"MDI: Unable to return status to driver"); } @@ -415,7 +415,7 @@ char *FixMDIEngine::engine_mode(const char *node) // read the next command from the driver // all procs call this, but only proc 0 receives the command - ierr = MDI_Recv_Command(command, driver_socket); + ierr = MDI_Recv_command(command, driver_socket); if (ierr != 0) error->all(FLERR,"MDI: Unable to receive command from driver"); @@ -452,11 +452,11 @@ void FixMDIEngine::receive_coordinates(Error* error) if (lmpunits == REAL) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); posconv=force->angstrom/angstrom_to_bohr; } else if (lmpunits == METAL) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); posconv=force->angstrom/angstrom_to_bohr; } @@ -510,11 +510,11 @@ void FixMDIEngine::send_coordinates(Error* error) double posconv; if (lmpunits == REAL) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); posconv=force->angstrom/angstrom_to_bohr; } else if (lmpunits == METAL) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); posconv=force->angstrom/angstrom_to_bohr; } @@ -596,17 +596,17 @@ void FixMDIEngine::send_energy(Error* error) double energy_conv; if (lmpunits == REAL) { double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); energy_conv = kelvin_to_hartree/force->boltz; } else if (lmpunits == METAL) { double ev_to_hartree; - MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); energy_conv = ev_to_hartree; } double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); double potential_energy = pe->compute_scalar(); double kinetic_energy = ke->compute_scalar(); @@ -633,11 +633,11 @@ void FixMDIEngine::send_pe(Error* error) double energy_conv; if (lmpunits == REAL) { double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); energy_conv = kelvin_to_hartree/force->boltz; } else if (lmpunits == METAL) { double ev_to_hartree; - MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); energy_conv = ev_to_hartree; } @@ -662,11 +662,11 @@ void FixMDIEngine::send_ke(Error* error) double energy_conv; if (lmpunits == REAL) { double kelvin_to_hartree; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); energy_conv = kelvin_to_hartree/force->boltz; } else if (lmpunits == METAL) { double ev_to_hartree; - MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); energy_conv = ev_to_hartree; } @@ -771,14 +771,14 @@ void FixMDIEngine::send_forces(Error* error) if (lmpunits == REAL) { double kelvin_to_hartree; double angstrom_to_bohr; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); force_conv=(kelvin_to_hartree/force->boltz)*(force->angstrom/angstrom_to_bohr); } else if (lmpunits == METAL) { double ev_to_hartree; double angstrom_to_bohr; - MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); force_conv = ev_to_hartree / angstrom_to_bohr; } @@ -864,14 +864,14 @@ void FixMDIEngine::receive_forces(Error* error, int mode) if (lmpunits == REAL) { double kelvin_to_hartree; double angstrom_to_bohr; - MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree); - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); force_conv=(kelvin_to_hartree/force->boltz)*(force->angstrom/angstrom_to_bohr); } else if (lmpunits == METAL) { double ev_to_hartree; double angstrom_to_bohr; - MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree); - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); force_conv = ev_to_hartree / angstrom_to_bohr; } @@ -914,7 +914,7 @@ void FixMDIEngine::receive_forces(Error* error, int mode) void FixMDIEngine::send_cell(Error* error) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); double celldata[9]; @@ -958,7 +958,7 @@ void FixMDIEngine::receive_cell(Error* error) double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); double unit_conv = force->angstrom * angstrom_to_bohr; for (int icell=0; icell < 9; icell++) { celldata[icell] /= unit_conv; @@ -992,7 +992,7 @@ void FixMDIEngine::receive_cell(Error* error) void FixMDIEngine::send_celldispl(Error* error) { double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); double celldata[3]; @@ -1028,7 +1028,7 @@ void FixMDIEngine::receive_celldispl(Error* error) MPI_Bcast(&celldata[0],3,MPI_DOUBLE,0,world); double angstrom_to_bohr; - MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); double unit_conv = force->angstrom * angstrom_to_bohr; double old_boxlo[3]; diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp index 0a7c9c20fb..a310571c0e 100644 --- a/src/USER-MDI/mdi_engine.cpp +++ b/src/USER-MDI/mdi_engine.cpp @@ -49,132 +49,132 @@ void MDIEngine::command(int narg, char **arg) // default node and its commands - MDI_Register_Node("@DEFAULT"); - MDI_Register_Command("@DEFAULT", "<@"); - MDI_Register_Command("@DEFAULT", "CELL"); - MDI_Register_Command("@DEFAULT", ">CELL_DISPL"); - MDI_Register_Command("@DEFAULT", ">COORDS"); - MDI_Register_Command("@DEFAULT", "@INIT_MD"); - MDI_Register_Command("@DEFAULT", "@INIT_OPTG"); - MDI_Register_Command("@DEFAULT", "EXIT"); + MDI_Register_node("@DEFAULT"); + MDI_Register_command("@DEFAULT", "<@"); + MDI_Register_command("@DEFAULT", "CELL"); + MDI_Register_command("@DEFAULT", ">CELL_DISPL"); + MDI_Register_command("@DEFAULT", ">COORDS"); + MDI_Register_command("@DEFAULT", "@INIT_MD"); + MDI_Register_command("@DEFAULT", "@INIT_OPTG"); + MDI_Register_command("@DEFAULT", "EXIT"); // node for setting up and running a dynamics simulation - MDI_Register_Node("@INIT_MD"); - MDI_Register_Command("@INIT_MD", "<@"); - MDI_Register_Command("@INIT_MD", "CELL"); - MDI_Register_Command("@INIT_MD", ">CELL_DISPL"); - MDI_Register_Command("@INIT_MD", ">COORDS"); - MDI_Register_Command("@INIT_MD", ">FORCES"); - MDI_Register_Command("@INIT_MD", ">+FORCES"); - MDI_Register_Command("@INIT_MD", "@"); - MDI_Register_Command("@INIT_MD", "@COORDS"); - MDI_Register_Command("@INIT_MD", "@DEFAULT"); - MDI_Register_Command("@INIT_MD", "@FORCES"); - MDI_Register_Command("@INIT_MD", "EXIT"); + MDI_Register_node("@INIT_MD"); + MDI_Register_command("@INIT_MD", "<@"); + MDI_Register_command("@INIT_MD", "CELL"); + MDI_Register_command("@INIT_MD", ">CELL_DISPL"); + MDI_Register_command("@INIT_MD", ">COORDS"); + MDI_Register_command("@INIT_MD", ">FORCES"); + MDI_Register_command("@INIT_MD", ">+FORCES"); + MDI_Register_command("@INIT_MD", "@"); + MDI_Register_command("@INIT_MD", "@COORDS"); + MDI_Register_command("@INIT_MD", "@DEFAULT"); + MDI_Register_command("@INIT_MD", "@FORCES"); + MDI_Register_command("@INIT_MD", "EXIT"); // node for setting up and running a minimization - MDI_Register_Node("@INIT_OPTG"); - MDI_Register_Command("@INIT_OPTG", "<@"); - MDI_Register_Command("@INIT_OPTG", "CELL"); - MDI_Register_Command("@INIT_OPTG", ">CELL_DISPL"); - MDI_Register_Command("@INIT_OPTG", ">COORDS"); - MDI_Register_Command("@INIT_OPTG", ">FORCES"); - MDI_Register_Command("@INIT_OPTG", ">+FORCES"); - MDI_Register_Command("@INIT_OPTG", "@"); - MDI_Register_Command("@INIT_OPTG", "@COORDS"); - MDI_Register_Command("@INIT_OPTG", "@DEFAULT"); - MDI_Register_Command("@INIT_OPTG", "@FORCES"); - MDI_Register_Command("@INIT_OPTG", "EXIT"); + MDI_Register_node("@INIT_OPTG"); + MDI_Register_command("@INIT_OPTG", "<@"); + MDI_Register_command("@INIT_OPTG", "CELL"); + MDI_Register_command("@INIT_OPTG", ">CELL_DISPL"); + MDI_Register_command("@INIT_OPTG", ">COORDS"); + MDI_Register_command("@INIT_OPTG", ">FORCES"); + MDI_Register_command("@INIT_OPTG", ">+FORCES"); + MDI_Register_command("@INIT_OPTG", "@"); + MDI_Register_command("@INIT_OPTG", "@COORDS"); + MDI_Register_command("@INIT_OPTG", "@DEFAULT"); + MDI_Register_command("@INIT_OPTG", "@FORCES"); + MDI_Register_command("@INIT_OPTG", "EXIT"); // node at POST_FORCE location in timestep - MDI_Register_Node("@FORCES"); - MDI_Register_Callback("@FORCES", ">FORCES"); - MDI_Register_Callback("@FORCES", ">+FORCES"); - MDI_Register_Command("@FORCES", "<@"); - MDI_Register_Command("@FORCES", "CELL"); - MDI_Register_Command("@FORCES", ">CELL_DISPL"); - MDI_Register_Command("@FORCES", ">COORDS"); - MDI_Register_Command("@FORCES", ">FORCES"); - MDI_Register_Command("@FORCES", ">+FORCES"); - MDI_Register_Command("@FORCES", "@"); - MDI_Register_Command("@FORCES", "@COORDS"); - MDI_Register_Command("@FORCES", "@DEFAULT"); - MDI_Register_Command("@FORCES", "@FORCES"); - MDI_Register_Command("@FORCES", "EXIT"); + MDI_Register_node("@FORCES"); + MDI_Register_callback("@FORCES", ">FORCES"); + MDI_Register_callback("@FORCES", ">+FORCES"); + MDI_Register_command("@FORCES", "<@"); + MDI_Register_command("@FORCES", "CELL"); + MDI_Register_command("@FORCES", ">CELL_DISPL"); + MDI_Register_command("@FORCES", ">COORDS"); + MDI_Register_command("@FORCES", ">FORCES"); + MDI_Register_command("@FORCES", ">+FORCES"); + MDI_Register_command("@FORCES", "@"); + MDI_Register_command("@FORCES", "@COORDS"); + MDI_Register_command("@FORCES", "@DEFAULT"); + MDI_Register_command("@FORCES", "@FORCES"); + MDI_Register_command("@FORCES", "EXIT"); // node at POST_INTEGRATE location in timestep - MDI_Register_Node("@COORDS"); - MDI_Register_Command("@COORDS", "<@"); - MDI_Register_Command("@COORDS", "CELL"); - MDI_Register_Command("@COORDS", ">CELL_DISPL"); - MDI_Register_Command("@COORDS", ">COORDS"); - MDI_Register_Command("@COORDS", ">FORCES"); - MDI_Register_Command("@COORDS", ">+FORCES"); - MDI_Register_Command("@COORDS", "@"); - MDI_Register_Command("@COORDS", "@COORDS"); - MDI_Register_Command("@COORDS", "@DEFAULT"); - MDI_Register_Command("@COORDS", "@FORCES"); - MDI_Register_Command("@COORDS", "EXIT"); + MDI_Register_node("@COORDS"); + MDI_Register_command("@COORDS", "<@"); + MDI_Register_command("@COORDS", "CELL"); + MDI_Register_command("@COORDS", ">CELL_DISPL"); + MDI_Register_command("@COORDS", ">COORDS"); + MDI_Register_command("@COORDS", ">FORCES"); + MDI_Register_command("@COORDS", ">+FORCES"); + MDI_Register_command("@COORDS", "@"); + MDI_Register_command("@COORDS", "@COORDS"); + MDI_Register_command("@COORDS", "@DEFAULT"); + MDI_Register_command("@COORDS", "@FORCES"); + MDI_Register_command("@COORDS", "EXIT"); // if the mdi_engine fix is not already present, add it now From 53397fdda52df35bb4eb025f65d16a64222f47d0 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Wed, 12 May 2021 18:28:26 -0400 Subject: [PATCH 044/125] Expand MDI examples README --- examples/USER/mdi/README | 23 +++++++++++------------ 1 file changed, 11 insertions(+), 12 deletions(-) diff --git a/examples/USER/mdi/README b/examples/USER/mdi/README index a77dffe071..086341f785 100644 --- a/examples/USER/mdi/README +++ b/examples/USER/mdi/README @@ -5,21 +5,20 @@ sends one or more commands to LAMMPS. -------------- -NOTE: the Script.sh file has comands to perform all the -runs listed below. +The Script.sh file has comands to perform some very simple example +runs. -------------- -File or ZMQ or mpi/two modes of messaging: +More complex calculations using LAMMPS as an MDI engine will +typically require the use of an MDI driver. Several MDI drivers +support calculations with LAMMPS, and include: -% mpirun -np 1 lmp_mpi -v mode file -log log.client -in in.message.client & -% mpirun -np 2 lmp_mpi -v mode file -log log.server -in in.message.server +Ab Initio Molecular Dynamics (AIMD) Driver: +https://github.com/MolSSI-MDI/MDI_AIMD_Driver -% mpirun -np 4 lmp_mpi -v mode zmq -log log.client -in in.message.client & -% mpirun -np 1 lmp_mpi -v mode zmq -log log.server -in in.message.server +Nudged Elastic Band (NEB) Driver: +https://github.com/MolSSI-MDI/MDI_NEB_Driver -% mpirun -np 2 lmp_mpi -v mode mpitwo -log log.client -in in.message.client & -% mpirun -np 4 lmp_mpi -v mode mpitwo -log log.server -in in.message.server - -Or run with in.message.tilt.client/server. -Don't run the tilt files with the "file" mode; they run too slow. +Metadynamics Driver: +https://github.com/MolSSI-MDI/MDI_Metadynamics From 800c7cc6c378586d7765e7c82a1dc02a16024369 Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Wed, 12 May 2021 20:40:58 -0400 Subject: [PATCH 045/125] Update USER-MDI README --- src/USER-MDI/README | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-MDI/README b/src/USER-MDI/README index ed61e24ab5..c701632bc4 100644 --- a/src/USER-MDI/README +++ b/src/USER-MDI/README @@ -4,8 +4,8 @@ commands from an external MDI driver. It uses the MDI Library, which is available at https://github.com/MolSSI-MDI/MDI_Library. The MDI Library is -developed and maintained by Taylor Barnes at the Molecular Sciences -Software Institute (MolSSI). +developed and maintained by Taylor Barnes (tbarnes1@vt.edu) at the +Molecular Sciences Software Institute (MolSSI). For more information about using MDI with LAMMPS, see the LAMMPS documentation for the mdi_engine command and the mdi/engine fix. From d9505a45279480d87e3e3078a0cf47cbe197b983 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 08:57:14 -0400 Subject: [PATCH 046/125] cmake tweaks --- cmake/Modules/Packages/USER-MDI.cmake | 36 +++++++++++------------- tools/offline/scripts/init_http_cache.sh | 2 ++ 2 files changed, 19 insertions(+), 19 deletions(-) diff --git a/cmake/Modules/Packages/USER-MDI.cmake b/cmake/Modules/Packages/USER-MDI.cmake index 25df4757f9..fc7426a3e7 100644 --- a/cmake/Modules/Packages/USER-MDI.cmake +++ b/cmake/Modules/Packages/USER-MDI.cmake @@ -1,36 +1,32 @@ -find_package(mdi) +find_package(mdi QUIET) if(${mdi_FOUND}) set(DOWNLOAD_MDI_DEFAULT OFF) else() set(DOWNLOAD_MDI_DEFAULT ON) endif() option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an already installed one" ${DOWNLOAD_MDI_DEFAULT}) + if(DOWNLOAD_MDI) message(STATUS "MDI download requested - we will build our own") - set(mdi_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.2.9.tar.gz" CACHE STRING "URL for MDI tarball") - set(mdi_MD5 "ddfa46d6ee15b4e59cfd527ec7212184" CACHE STRING "MD5 checksum for MDI tarball") - mark_as_advanced(mdi_URL) - mark_as_advanced(mdi_MD5) + set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.2.9.tar.gz" CACHE STRING "URL for MDI tarball") + set(MDI_MD5 "ddfa46d6ee15b4e59cfd527ec7212184" CACHE STRING "MD5 checksum for MDI tarball") + mark_as_advanced(MDI_URL) + mark_as_advanced(MDI_MD5) set(LAMMPS_LIB_MDI_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mdi) include(ExternalProject) message(STATUS "Building mdi.") ExternalProject_Add(mdi_external - URL ${mdi_URL} - URL_MD5 ${mdi_MD5} + URL ${MDI_URL} + URL_MD5 ${MDI_MD5} UPDATE_COMMAND "" - CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${LAMMPS_LIB_MDI_BIN_DIR} + CMAKE_ARGS ${CMAKE_REQUEST_PIC} + -DCMAKE_INSTALL_PREFIX=${LAMMPS_LIB_MDI_BIN_DIR} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} - -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} -DCMAKE_INSTALL_LIBDIR=${CMAKE_INSTALL_LIBDIR} -DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR} -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS} - -DENABLE_OPENMP=${ENABLE_OPENMP} - -DENABLE_XHOST=${ENABLE_XHOST} - -DBUILD_FPIC=${BUILD_FPIC} - -DENABLE_GENERIC=${ENABLE_GENERIC} - -DLIBC_INTERJECT=${LIBC_INTERJECT} -Dlanguage=C CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS} -DCMAKE_CXX_FLAGS:STRING=${CMAKE_CXX_FLAGS} @@ -52,7 +48,9 @@ else() find_package(mdi) if(NOT mdi_FOUND) - message(FATAL_ERROR "MDI library not found. Help CMake to find it by setting mdi_LIBRARY and mdi_INCLUDE_DIR, or set DOWNLOAD_MDI=ON to download it") + message(FATAL_ERROR "MDI library not found. Help CMake to find it " + "by setting mdi_LIBRARY and mdi_INCLUDE_DIR, or set DOWNLOAD_MDI=ON " + "to download and compile it") endif() # Link the lammps library against MDI @@ -60,9 +58,9 @@ else() target_link_libraries(lammps PRIVATE ${mdi_LIBRARY}) # Link the lammps executable against MDI - target_include_directories(lmp PRIVATE ${mdi_INCLUDE_DIR}) - target_link_libraries(lmp PRIVATE ${mdi_LIBRARY}) - + #target_include_directories(lmp PRIVATE ${mdi_INCLUDE_DIR}) + #target_link_libraries(lmp PRIVATE ${mdi_LIBRARY} endif() -add_definitions(-DLMP_USER_MDI=1) +target_compile_definitions(lammps PRIVATE -DLMP_USER_MDI) +target_compile_definitions(lmp PRIVATE -DLMP_USER_MDI) diff --git a/tools/offline/scripts/init_http_cache.sh b/tools/offline/scripts/init_http_cache.sh index 345ef87507..9bda6cdaa5 100755 --- a/tools/offline/scripts/init_http_cache.sh +++ b/tools/offline/scripts/init_http_cache.sh @@ -54,6 +54,7 @@ PLUMED_URL="https://github.com/plumed/plumed2/releases/download/v2.7.0/plumed-sr PACELIB_URL="https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.4.9.tar.gz" LATTE_URL="https://github.com/lanl/LATTE/archive/v1.2.2.tar.gz" SCAFACOS_URL="https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz" +MDI_URL="https://github.com/MolSSI-MDI/MDI_Library/archive/v1.2.9.tar.gz" GTEST_FILENAME="gtest-1.10.0.tar.gz" MATHJAX_FILENAME="mathjax-3.1.2.tar.gz" @@ -81,6 +82,7 @@ TARBALLS=( PACELIB_URL LATTE_URL SCAFACOS_URL + MDI_URL ) ############################################################################### From 1f7343d60fd273d18e4fdd7043de2b287dfbc273 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 08:57:53 -0400 Subject: [PATCH 047/125] format tweaks --- src/main.cpp | 47 +++++++++++++++++++++++------------------------ 1 file changed, 23 insertions(+), 24 deletions(-) diff --git a/src/main.cpp b/src/main.cpp index 41f9cfc825..b9886c6c0d 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -12,11 +12,12 @@ ------------------------------------------------------------------------- */ #include "lammps.h" + #include "input.h" #include "mdi_interface.h" -#include #include +#include #if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE) #include @@ -34,26 +35,24 @@ using namespace LAMMPS_NS; int main(int argc, char **argv) { - MPI_Init(&argc,&argv); + MPI_Init(&argc, &argv); - // initialize MDI - if ( MDI_Init(&argc,&argv) ) - MPI_Abort(MPI_COMM_WORLD, 1); + // initialize MDI or MDI dummy interface + + int mdi_flag; + if (MDI_Init(&argc, &argv)) MPI_Abort(MPI_COMM_WORLD, 1); + if (MDI_Initialized(&mdi_flag)) MPI_Abort(MPI_COMM_WORLD, 1); // get the MPI communicator that spans all ranks running LAMMPS // when using MDI, this may be a subset of MPI_COMM_WORLD - MPI_Comm lammps_comm = MPI_COMM_WORLD; - int mdi_flag; - if ( MDI_Initialized(&mdi_flag) ) - MPI_Abort(MPI_COMM_WORLD, 1); - if ( mdi_flag ) { - if ( MDI_MPI_get_world_comm( &lammps_comm ) ) - MPI_Abort(MPI_COMM_WORLD, 1); - } -// enable trapping selected floating point exceptions. -// this uses GNU extensions and is only tested on Linux -// therefore we make it depend on -D_GNU_SOURCE, too. + MPI_Comm lammps_comm = MPI_COMM_WORLD; + if (mdi_flag) + if (MDI_MPI_get_world_comm(&lammps_comm)) MPI_Abort(MPI_COMM_WORLD, 1); + + // enable trapping selected floating point exceptions. + // this uses GNU extensions and is only tested on Linux + // therefore we make it depend on -D_GNU_SOURCE, too. #if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE) fesetenv(FE_NOMASK_ENV); @@ -65,27 +64,27 @@ int main(int argc, char **argv) #ifdef LAMMPS_EXCEPTIONS try { - LAMMPS *lammps = new LAMMPS(argc,argv,lammps_comm); + LAMMPS *lammps = new LAMMPS(argc, argv, lammps_comm); lammps->input->file(); delete lammps; - } catch(LAMMPSAbortException &ae) { + } catch (LAMMPSAbortException &ae) { MPI_Abort(ae.universe, 1); - } catch(LAMMPSException &e) { + } catch (LAMMPSException &e) { MPI_Barrier(lammps_comm); MPI_Finalize(); exit(1); - } catch(fmt::format_error &fe) { - fprintf(stderr,"fmt::format_error: %s\n", fe.what()); + } catch (fmt::format_error &fe) { + fprintf(stderr, "fmt::format_error: %s\n", fe.what()); MPI_Abort(MPI_COMM_WORLD, 1); exit(1); } #else try { - LAMMPS *lammps = new LAMMPS(argc,argv,lammps_comm); + LAMMPS *lammps = new LAMMPS(argc, argv, lammps_comm); lammps->input->file(); delete lammps; - } catch(fmt::format_error &fe) { - fprintf(stderr,"fmt::format_error: %s\n", fe.what()); + } catch (fmt::format_error &fe) { + fprintf(stderr, "fmt::format_error: %s\n", fe.what()); MPI_Abort(MPI_COMM_WORLD, 1); exit(1); } From f86f182cd33df3145ee8da0094584c2f4388dc7d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 08:59:02 -0400 Subject: [PATCH 048/125] cosmetic changes --- src/library.cpp | 81 +++++++++++++++++++++++++------------------------ 1 file changed, 42 insertions(+), 39 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index a474f6a167..857883c0d9 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -4979,60 +4979,63 @@ int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) { } // ---------------------------------------------------------------------- -// MDI functions +// MolSSI Drive Interface functions // ---------------------------------------------------------------------- /** Initialize an instance of LAMMPS as an MDI plugin - -\verbatim embed:rst -This function is called by the MDI Library when LAMMPS is run as a -plugin, and should not otherwise be used. The function initializes -MDI, then initializes an instance of LAMMPS. The command-line -arguments ``argc`` and ``argv`` used to initialize LAMMPS are recieved -from MDI. The LAMMPS instance runs an input file, which must include the -``mdi_engine`` command; when LAMMPS executes this command, it will begin -listening for commands from the driver. The name of the input file is -obtained from the ``-in`` command-line argument, which must be provided -by the driver. -\endverbatim * - * \param command string buffer corresponding to the command to be executed - * \param comm MDI communicator that can be used to communicated with the driver. - * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. +\verbatim embed:rst + +This function is called by the MolSSI Driver Interface library (MDI) +when LAMMPS is run as a plugin, and should not otherwise be used. + +The function initializes MDI, then creates and initializes an instance +of LAMMPS. The command-line arguments ``argc`` and ``argv`` used to +initialize LAMMPS are recieved from MDI. The LAMMPS instance runs an +input file, which must include the ``mdi_engine`` command; when LAMMPS +executes this command, it will begin listening for commands from the +driver. The name of the input file is obtained from the ``-in`` +command-line argument, which must be provided by the MDI driver. + +\endverbatim + * \param command string buffer corresponding to the command to be executed + * \param comm MDI communicator that can be used to communicated with the driver. + * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. * \return 0 on no error. */ int MDI_Plugin_init_lammps() { // initialize MDI int mdi_argc; - char** mdi_argv; - if ( MDI_Plugin_get_argc(&mdi_argc) ) + char **mdi_argv; + if (MDI_Plugin_get_argc(&mdi_argc)) MPI_Abort(MPI_COMM_WORLD, 1); - if ( MDI_Plugin_get_argv(&mdi_argv) ) + if (MDI_Plugin_get_argv(&mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1); - if ( MDI_Init(&mdi_argc, &mdi_argv) ) + if (MDI_Init(&mdi_argc, &mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1); // get the MPI intra-communicator for this code MPI_Comm mpi_world_comm = MPI_COMM_WORLD; - if ( MDI_MPI_get_world_comm(&mpi_world_comm) ) + if (MDI_MPI_get_world_comm(&mpi_world_comm)) MPI_Abort(MPI_COMM_WORLD, 1); // find the -in argument int iarg = 0; char *filename; bool found_filename = false; - while( iarg < mdi_argc && !found_filename ) { - if (strcmp(mdi_argv[iarg],"-in") == 0 || - strcmp(mdi_argv[iarg],"-i") == 0) { + while(iarg < mdi_argc && !found_filename) { + + if ((strcmp(mdi_argv[iarg],"-in") == 0) + || (strcmp(mdi_argv[iarg],"-i") == 0)) { + if (iarg+2 > mdi_argc) - MPI_Abort(MPI_COMM_WORLD, 1); + MPI_Abort(MPI_COMM_WORLD, 1); filename = mdi_argv[iarg+1]; found_filename = true; // remove -in argument from the command list mdi_argc -= 2; - for (int jarg=iarg; jarg < mdi_argc; jarg++) { - mdi_argv[jarg] = mdi_argv[jarg+2]; - } + for (int jarg=iarg; jarg < mdi_argc; jarg++) + mdi_argv[jarg] = mdi_argv[jarg+2]; } iarg++; } @@ -5048,30 +5051,30 @@ int MDI_Plugin_init_lammps() } /** Execute an MDI command - -\verbatim embed:rst -This function is called by the MDI Library when LAMMPS is run as a -plugin, and should not otherwise be used. The function executes a -single command from an external MDI driver. If the LAMMPS library -was compiled without ``-DLMP_USER_MDI``, the function will fail and -return a "1". -\endverbatim * +\verbatim embed:rst + +This function is called by the MolSSI Driver Interface Library (MDI) +when LAMMPS is run as a plugin, and should not otherwise be used. The +function executes a single command from an external MDI driver. If the +LAMMPS library was compiled without ``-DLMP_USER_MDI``, the function +will fail and return a "1". + +\endverbatim * \param command string buffer corresponding to the command to be executed * \param comm MDI communicator that can be used to communicated with the driver. * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. * \return 0 on no error, 1 on error. */ -int lammps_execute_mdi_command(const char* command, MDI_Comm comm, void* class_obj) +int lammps_execute_mdi_command(const char *command, MDI_Comm comm, void *class_obj) { #if defined(LMP_USER_MDI) - FixMDIEngine *mdi_fix = (FixMDIEngine*) class_obj; + FixMDIEngine *mdi_fix = (FixMDIEngine *) class_obj; return mdi_fix->execute_command(command, comm); #else return 1; #endif } - // Local Variables: // fill-column: 72 // End: From 33205ed91f7230e3e65c21dde33c4f1c76c0be47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 09:57:08 -0400 Subject: [PATCH 049/125] Use "mdi/engine" consistenty, complete integration in manual, spelling --- doc/src/Commands_all.rst | 1 + doc/src/Commands_fix.rst | 1 + doc/src/Howto_mdi.rst | 81 +++++++++++---------- doc/src/Packages_details.rst | 23 ++++++ doc/src/Packages_user.rst | 2 + doc/src/comm_modify.rst | 30 ++++---- doc/src/commands_list.rst | 1 + doc/src/fix_mdi_engine.rst | 12 +-- doc/src/mdi_engine.rst | 11 ++- doc/src/neigh_modify.rst | 17 +++-- doc/utils/sphinx-config/false_positives.txt | 8 ++ src/USER-MDI/README | 8 +- src/USER-MDI/fix_mdi_engine.cpp | 4 +- src/USER-MDI/mdi_engine.cpp | 14 ++-- src/USER-MDI/mdi_engine.h | 2 +- src/library.cpp | 2 +- 16 files changed, 129 insertions(+), 88 deletions(-) diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index b43fd0ed56..c708228be7 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -67,6 +67,7 @@ An alphabetic list of all general LAMMPS commands. * :doc:`lattice ` * :doc:`log ` * :doc:`mass ` + * :doc:`mdi/engine ` * :doc:`message ` * :doc:`minimize ` * :doc:`min_modify ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 65f4f542cd..0dbe8f5bec 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -101,6 +101,7 @@ OPT. * :doc:`lb/viscous ` * :doc:`lineforce ` * :doc:`manifoldforce ` + * :doc:`mdi/engine ` * :doc:`meso/move ` * :doc:`momentum (k) ` * :doc:`momentum/chunk ` diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index c21d10c2e1..8e13563b37 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -19,20 +19,20 @@ developed by the `Molecular Sciences Software Institute (MolSSI) Alternate methods for code coupling with LAMMPS are described on the :doc:`Howto couple ` doc page. -Some advantages of client/server coupling are that the two codes can -run as stand-alone executables; they need not be linked together. -Thus neither code needs to have a library interface. This also makes -it easy to run the two codes on different numbers of processors. If a -message protocol (format and content) is defined for a particular kind -of simulation, then in principle any code whcih implements the -client-side protocol can be used in tandem with any code which -implements the server-side protocol. Neither code needs to know what -specific other code it is working with. +Some advantages of client/server coupling are that the two codes can run +as stand-alone executables; they need not be linked together. Thus +neither code needs to have a library interface. This also makes it easy +to run the two codes on different numbers of processors. If a message +protocol (format and content) is defined for a particular kind of +simulation, then in principle any code which implements the client-side +protocol can be used in tandem with any code which implements the +server-side protocol. Neither code needs to know what specific other +code it is working with. -In MDI lingo, a client code is the "driver", and a server code is an -"engine". One driver code can communicate with one or more instances -of one or more engine codes. Driver and engine codes can be written -in any language: C, C++, Fortran, Python, etc. +In MDI nomenclature, a client code is the "driver", and a server code is +an "engine". One driver code can communicate with one or more instances +of one or more engine codes. Driver and engine codes can be written in +any language: C, C++, Fortran, Python, etc. In addition to allowing driver and engine(s) running to run as stand-alone executables, MDI also enables a server code to be a @@ -49,47 +49,48 @@ engine instances and re-instantiate them. The way that a driver communicates with an engine is by making MDI_Send() and MDI_Recv() calls, which are conceptually similar to MPI_Send() and MPI_Recv() calls. Each send or receive has a string -which identifies the command name, and optinally some data, which can +which identifies the command name, and optionally some data, which can be a single value or vector of values of any data type. Inside the -MDI library, data is exchanged bewteen the driver and engine via MPI +MDI library, data is exchanged between the driver and engine via MPI calls or sockets. This a run-time choice by the user. ------------- -As an example, LAMMPS and Quantum Espresso (QE, a quantum DFT code), -can work together via the MDI library to perform an ab initio MD -(AIMD) simulation, where LAMMPS runs an MD simulation and sends a -message each timestep to QE asking it to compute quantum forces on the -current configuration of atoms. Here is how the 2 codes are launched -to communicate by MPI: +As an example, LAMMPS and the ``pw.x`` command from Quantum Espresso (a +suite of quantum DFT codes), can work together via the MDI library to +perform an ab initio MD (AIMD) simulation, where LAMMPS runs an MD +simulation and sends a message each timestep to ``pw.x`` asking it to +compute quantum forces on the current configuration of atoms. Here is +how the 2 codes are launched to communicate by MPI: .. code-block:: bash -% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method MPI" < in.aimd : -np 16 qe -mdi "-role ENGINE -name e -method MPI" +% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method MPI" \ + -in in.aimd : -np 16 pw.x -in qe.in -mdi "-role ENGINE -name e -method MPI" -In this case LAMMPS runs on 2 processors (MPI tasks), QE runs on 16 +In this case LAMMPS runs on 2 processors (MPI tasks), ``pw.x`` runs on 16 processors. Here is how the 2 codes are launched to communicate by sockets: .. code-block:: bash -% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method TCP -port 8021" < in.aimd -% mpirun -np 16 qe -mdi "-role ENGINE -name e -method TCP -port 8021 -hostname localhost" +% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method TCP -port 8021" -in in.aimd +% mpirun -np 16 pw.x -in qe.in -mdi "-role ENGINE -name e -method TCP -port 8021 -hostname localhost" These commands could be issued in different windows on a desktop machine. Or in the same window, if the first command is ended with "&" so as to run in the background. If "localhost" is replaced by an -IP address, QE could be run on another machine on the same network, or +IP address, ``pw.x`` could be run on another machine on the same network, or even on another machine across the country. -After both codes initialize themselves to model the same system, this -is what occurs each timestep: +After both codes initialize themselves to model the same system, this is +what occurs each timestep: -* LAMMPS send a ">COORDS" message to QE with a 3*N vector of current atom coords -* QE receives the message/coords and computes quantum forces on all the atoms -* LAMMPS send a "COORDS" message to ``pw.x`` with a 3*N vector of current atom coords +* ``pw.x`` receives the message/coords and computes quantum forces on all the atoms +* LAMMPS send a "` command. This will put LAMMPS into +:doc:`mdi/engine ` command. This will put LAMMPS into engine mode where it waits for messages and data from the driver. When the driver sends an "EXIT" command, LAMMPS will exit engine mode and the input script will continue. @@ -118,14 +119,14 @@ Upon receiving the "EXIT" command, LAMMPS will exit engine mode and the input script will continue. After finishing execution of the input script, the instance of LAMMPS will be destroyed. -LAMMPS supports the full set of MD-appropriate engine commands -defined by the MDI library. See the :doc:`mdi_engine ` -doc page for a list of these. +LAMMPS supports the full set of MD-appropriate engine commands defined +by the MDI library. See the :doc:`mdi/engine ` doc page for +a list of these. -If those commands are not sufficient for a user-developed driver to -use LAMMPS as an engine, then new commands can easily be added. See -these two files which implement the definition of MDI commands and the -logic for responding to them: +If those commands are not sufficient for a user-developed driver to use +LAMMPS as an engine, then new commands can be easily added. See these +two files which implement the definition of MDI commands and the logic +for responding to them: * src/MDI/mdi_engine.cpp * src/MDI/fix_mdi_engine.cpp diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index d6f40b3228..8a3602674f 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -82,6 +82,7 @@ page gives those details. * :ref:`USER-INTEL ` * :ref:`USER-LB ` * :ref:`USER-MANIFOLD ` + * :ref:`USER-MDI ` * :ref:`USER-MEAMC ` * :ref:`USER-MESODPD ` * :ref:`USER-MESONT ` @@ -1791,6 +1792,28 @@ Waltham, MA, USA) ---------- +.. _PKG-USER-MDI: + +USER-MDI package +---------------- + +**Contents:** + +A LAMMPS command and fix to allow client-server coupling of LAMMPS to +other atomic or molecular simulation codes via the `MolSSI Driver Interface +(MDI) library `_. + +**Author:** Taylor Barnes - MolSSI, taylor.a.barnes at gmail.com + +**Supporting info:** + +* src/USER-MDI/README +* :doc:`mdi/engine ` +* :doc:`fix mdi/engine ` +* examples/USER/mdi + +---------- + .. _PKG-USER-MEAMC: USER-MEAMC package diff --git a/doc/src/Packages_user.rst b/doc/src/Packages_user.rst index 23325e8357..f14d449dfd 100644 --- a/doc/src/Packages_user.rst +++ b/doc/src/Packages_user.rst @@ -65,6 +65,8 @@ package: +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-MANIFOLD ` | motion on 2d surfaces | :doc:`fix manifoldforce ` | USER/manifold | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ +| :ref:`USER-MDI ` | client-server coupling | :doc:`MDI Howto ` | USER/mdi | ext | ++------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-MEAMC ` | modified EAM potential (C++) | :doc:`pair_style meam/c ` | meamc | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-MESODPD ` | mesoscale DPD models | :doc:`pair_style edpd ` | USER/mesodpd | no | diff --git a/doc/src/comm_modify.rst b/doc/src/comm_modify.rst index 4e9e6325c1..27b370c941 100644 --- a/doc/src/comm_modify.rst +++ b/doc/src/comm_modify.rst @@ -34,7 +34,7 @@ Examples comm_modify mode multi reduce/multi comm_modify mode multi group solvent - comm_modift mode multi cutoff/multi 1 10.0 cutoff/multi 2*4 15.0 + comm_modify mode multi cutoff/multi 1 10.0 cutoff/multi 2*4 15.0 comm_modify vel yes comm_modify mode single cutoff 5.0 vel yes comm_modify cutoff/multi * 0.0 @@ -75,8 +75,8 @@ communicated. in *multi/old*, a similar technique is used but atoms are grouped by atom type. See the :doc:`neighbor multi ` and :doc:`neighbor multi/old ` commands for neighbor list construction options that may also be beneficial for -simulations of this kind. The *multi* communiction mode is only compatable -with the *multi* neighbor style. The *multi/old* communication mode is compatble +simulations of this kind. The *multi* communication mode is only compatible +with the *multi* neighbor style. The *multi/old* communication mode is comparable with both the *multi* and *multi/old* neighbor styles. The *cutoff* keyword allows you to extend the ghost cutoff distance @@ -97,18 +97,18 @@ warning is printed, if this bond based estimate is larger than the communication cutoff used. The *cutoff/multi* option is equivalent to *cutoff*\ , but applies to -communication mode *multi* instead. Since the communication -cutoffs are determined per atom collections, a collection specifier is needed and -cutoff for one or multiple collections can be extended. Also ranges of collections -using the usual asterisk notation can be given. -Collections are indexed from 1 to N where N is the total number of collections. +communication mode *multi* instead. Since the communication cutoffs are +determined per atom collections, a collection specifier is needed and +cutoff for one or multiple collections can be extended. Also ranges of +collections using the usual asterisk notation can be given. Collections +are indexed from 1 to N where N is the total number of collections. Note that the arguments for *cutoff/multi* are parsed right before each -simulation to account for potential changes in the number of collections. -Custom cutoffs are preserved between runs but if collections are redefined, -one may want to respecify communication cutoffs. -For granular pair styles,the default cutoff is set to the sum of the -current maximum atomic radii for each collection. -The *cutoff/multi/old* option is similar to *cutoff/multi* except it +simulation to account for potential changes in the number of +collections. Custom cutoffs are preserved between runs but if +collections are redefined, one may want to re-specify the communication +cutoffs. For granular pair styles,the default cutoff is set to the sum +of the current maximum atomic radii for each collection. The +*cutoff/multi/old* option is similar to *cutoff/multi* except it operates on atom types as opposed to collections. The *reduce/multi* option applies to *multi* and sets the communication @@ -147,7 +147,7 @@ ghost cutoff should be set. In the last scenario, a :doc:`fix ` or :doc:`compute ` or :doc:`pairwise potential ` needs to calculate with ghost atoms beyond the normal pairwise cutoff for some computation it -performs (e.g. locate neighbors of ghost atoms in a multibody pair +performs (e.g. locate neighbors of ghost atoms in a manybody pair potential). Setting the ghost cutoff appropriately can insure it will find the needed atoms. diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst index e30d5c52dc..75affe7ce6 100644 --- a/doc/src/commands_list.rst +++ b/doc/src/commands_list.rst @@ -59,6 +59,7 @@ Commands lattice log mass + mdi_engine message min_modify min_spin diff --git a/doc/src/fix_mdi_engine.rst b/doc/src/fix_mdi_engine.rst index 431abfa737..a2f25780f5 100644 --- a/doc/src/fix_mdi_engine.rst +++ b/doc/src/fix_mdi_engine.rst @@ -1,7 +1,7 @@ .. index:: fix move fix mdi/engine command -================ +====================== Syntax """""" @@ -23,22 +23,22 @@ Examples Description """"""""""" -This fix is used along with the :doc:`mdi_engine ` command +This fix is used along with the :doc:`mdi/engine ` command to enable LAMMPS to use the `MDI Library `_ to run as an MDI engine. The fix provides hooks that enable MDI driver codes to communicate with LAMMPS at various points within a LAMMPS timestep. It is not generally necessary to add this fix to a LAMMPS input file, -even when using the :doc:`mdi_engine ` command. If the -:doc:`mdi_engine ` command is executed and this fix is not +even when using the :doc:`mdi/engine ` command. If the +:doc:`mdi/engine ` command is executed and this fix is not present, it will automatically be added and applied as a new fix for all atoms for the duration of the command. Thus it is only necessary to add this fix to an input file when you want to modify the group-ID or the ordering of this fix relative to other fixes in the input script. For more information about running LAMMPS as an MDI engine, see the -:doc:`mdi_engine ` command and the :doc:`Howto mdi +:doc:`mdi/engine ` command and the :doc:`Howto mdi ` doc page. Restrictions @@ -51,7 +51,7 @@ LAMMPS was built with that package. See the :doc:`Build package Related commands """""""""""""""" -:doc:`mdi_engine ` +:doc:`mdi/engine ` Default """"""" diff --git a/doc/src/mdi_engine.rst b/doc/src/mdi_engine.rst index 195165e62b..927a518f4e 100644 --- a/doc/src/mdi_engine.rst +++ b/doc/src/mdi_engine.rst @@ -1,7 +1,7 @@ .. index:: mdi_engine mdi_engine command -=============== +================== Syntax """""" @@ -41,10 +41,9 @@ To act as a MD-based MDI engine, this is the list of MDI commands from a driver code which LAMMPS currently recognizes. See more details about these commands in the `MDI library documentation `_ - -NOTE: Taylor - is this the best link for this info? Can we flesh this -out with the full list of supported commands? Maybe the distiniction -of what "node" the commands refer to is not needed in this table? +.. NOTE: Taylor - is this the best link for this info? Can we flesh this +.. out with the full list of supported commands? Maybe the distinction +.. of what "node" the commands refer to is not needed in this table? .. list-table:: :widths: 20 80 @@ -53,7 +52,7 @@ of what "node" the commands refer to is not needed in this table? * - Command name - Action * - >NATOMS - - Driver sends the number of atoms in the ststem + - Driver sends the number of atoms in the system * - find_fix_by_style("mdi/engine"); bool added_mdi_engine_fix = false; @@ -192,13 +192,13 @@ void MDIEngine::command(int narg, char **arg) // check that LAMMPS is setup as a compatible MDI engine - if (narg > 0) error->all(FLERR,"Illegal mdi_engine command"); + if (narg > 0) error->all(FLERR,"Illegal mdi/engine command"); if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use mdi_engine without atom IDs"); + error->all(FLERR,"Cannot use mdi/engine without atom IDs"); if (atom->tag_consecutive() == 0) - error->all(FLERR,"mdi_engine requires consecutive atom IDs"); + error->all(FLERR,"mdi/engine requires consecutive atom IDs"); // endless engine loop, responding to driver commands @@ -206,7 +206,7 @@ void MDIEngine::command(int narg, char **arg) while (1) { - // mdi_engine command only recognizes three nodes + // mdi/engine command only recognizes three nodes // DEFAULT, INIT_MD, INIT_OPTG command = mdi_fix->engine_mode("@DEFAULT"); @@ -230,7 +230,7 @@ void MDIEngine::command(int narg, char **arg) "invalid command: {}",command)); } - // remove mdi/engine fix that mdi_engine instantiated + // remove mdi/engine fix that mdi/engine instantiated if (added_mdi_engine_fix) modify->delete_fix("MDI_ENGINE_INTERNAL"); } diff --git a/src/USER-MDI/mdi_engine.h b/src/USER-MDI/mdi_engine.h index fb0216b667..370e1070a6 100644 --- a/src/USER-MDI/mdi_engine.h +++ b/src/USER-MDI/mdi_engine.h @@ -13,7 +13,7 @@ #ifdef COMMAND_CLASS -CommandStyle(mdi_engine,MDIEngine) +CommandStyle(mdi/engine,MDIEngine) #else diff --git a/src/library.cpp b/src/library.cpp index 857883c0d9..e588bc676d 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -4991,7 +4991,7 @@ when LAMMPS is run as a plugin, and should not otherwise be used. The function initializes MDI, then creates and initializes an instance of LAMMPS. The command-line arguments ``argc`` and ``argv`` used to initialize LAMMPS are recieved from MDI. The LAMMPS instance runs an -input file, which must include the ``mdi_engine`` command; when LAMMPS +input file, which must include the ``mdi/engine`` command; when LAMMPS executes this command, it will begin listening for commands from the driver. The name of the input file is obtained from the ``-in`` command-line argument, which must be provided by the MDI driver. From 30d2f18ccb46899bf6d8b3ab0e8fa55805406403 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 09:57:58 -0400 Subject: [PATCH 050/125] whitespace fixes --- doc/src/Howto_mdi.rst | 2 +- doc/src/Packages_details.rst | 2 +- src/USER-MDI/fix_mdi_engine.cpp | 20 ++++++++++---------- src/USER-MDI/fix_mdi_engine.h | 6 +++--- src/USER-MDI/mdi_engine.cpp | 8 ++++---- 5 files changed, 19 insertions(+), 19 deletions(-) diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index 8e13563b37..a0a1cd0286 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -3,7 +3,7 @@ Using LAMMPS with the MDI library for code coupling ..note:: - This Howto doc page will eventually replace the + This Howto doc page will eventually replace the :doc:`Howto client/server ` doc page. Client/server coupling of two codes is where one code is the "client" diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 8a3602674f..e70c20a60d 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1801,7 +1801,7 @@ USER-MDI package A LAMMPS command and fix to allow client-server coupling of LAMMPS to other atomic or molecular simulation codes via the `MolSSI Driver Interface -(MDI) library `_. +(MDI) library `_. **Author:** Taylor Barnes - MolSSI, taylor.a.barnes at gmail.com diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index be71d32d1d..14abd1aa41 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -263,7 +263,7 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) if (ierr != 0) error->all(FLERR,"MDI: Unable to send number of atom types to driver"); } - + } else if (strcmp(command,"max_eval = 0; } - + } else if (strcmp(command,"@COORDS") == 0 ) { strncpy(target_node, "@COORDS", MDI_COMMAND_LENGTH); local_exit_flag = true; @@ -484,7 +484,7 @@ void FixMDIEngine::receive_coordinates(Error* error) } // ensure atoms are in current box & update box via shrink-wrap - // has to be be done before invoking Irregular::migrate_atoms() + // has to be be done before invoking Irregular::migrate_atoms() // since it requires atoms be inside simulation box if (domain->triclinic) domain->x2lamda(atom->nlocal); @@ -577,7 +577,7 @@ void FixMDIEngine::send_charges(Error* error) MPI_Reduce(charges, charges_reduced, atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); - if (master) { + if (master) { ierr = MDI_Send((char*) charges_reduced, atom->natoms, MDI_DOUBLE, driver_socket); if (ierr != 0) error->all(FLERR,"MDI: Unable to send charges to driver"); @@ -689,7 +689,7 @@ void FixMDIEngine::send_types(Error* error) { int * const type = atom->type; - if (master) { + if (master) { ierr = MDI_Send((char*) type, atom->natoms, MDI_INT, driver_socket); if (ierr != 0) error->all(FLERR,"MDI: Unable to send atom types to driver"); @@ -709,7 +709,7 @@ void FixMDIEngine::send_labels(Error* error) strncpy(&labels[iatom * MDI_LABEL_LENGTH], label.c_str(), label_len); } - if (master) { + if (master) { ierr = MDI_Send( labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, driver_socket); if (ierr != 0) error->all(FLERR,"MDI: Unable to send atom types to driver"); @@ -935,7 +935,7 @@ void FixMDIEngine::send_cell(Error* error) celldata[icell] *= unit_conv; } - if (master) { + if (master) { ierr = MDI_Send((char*) celldata, 9, MDI_DOUBLE, driver_socket); if (ierr != 0) error->all(FLERR,"MDI: Unable to send cell dimensions to driver"); @@ -949,7 +949,7 @@ void FixMDIEngine::receive_cell(Error* error) double celldata[9]; // receive the new cell vector from the driver - if (master) { + if (master) { ierr = MDI_Recv((char*) celldata, 9, MDI_DOUBLE, driver_socket); if (ierr != 0) error->all(FLERR,"MDI: Unable to send cell dimensions to driver"); @@ -1007,7 +1007,7 @@ void FixMDIEngine::send_celldispl(Error* error) celldata[icell] *= unit_conv; } - if (master) { + if (master) { ierr = MDI_Send((char*) celldata, 3, MDI_DOUBLE, driver_socket); if (ierr != 0) error->all(FLERR,"MDI: Unable to send cell displacement to driver"); @@ -1020,7 +1020,7 @@ void FixMDIEngine::receive_celldispl(Error* error) { // receive the cell displacement from the driver double celldata[3]; - if (master) { + if (master) { ierr = MDI_Recv((char*) celldata, 3, MDI_DOUBLE, driver_socket); if (ierr != 0) error->all(FLERR,"MDI: Unable to receive cell displacement from driver"); diff --git a/src/USER-MDI/fix_mdi_engine.h b/src/USER-MDI/fix_mdi_engine.h index dc4126db9a..eede97b033 100644 --- a/src/USER-MDI/fix_mdi_engine.h +++ b/src/USER-MDI/fix_mdi_engine.h @@ -136,9 +136,9 @@ Self-explanatory. E: Unknown command from driver -The driver sent a command that is not supported by the LAMMPS -interface. In some cases this might be because a nonsensical -command was sent (i.e. "SCF"). In other cases, the LAMMPS +The driver sent a command that is not supported by the LAMMPS +interface. In some cases this might be because a nonsensical +command was sent (i.e. "SCF"). In other cases, the LAMMPS interface might benefit from being expanded. */ diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp index 06a8c03eb0..5cedfb65aa 100644 --- a/src/USER-MDI/mdi_engine.cpp +++ b/src/USER-MDI/mdi_engine.cpp @@ -210,20 +210,20 @@ void MDIEngine::command(int narg, char **arg) // DEFAULT, INIT_MD, INIT_OPTG command = mdi_fix->engine_mode("@DEFAULT"); - + // MDI commands for dynamics or minimization if (strcmp(command,"@INIT_MD") == 0 ) { command = mdi_md(); if (strcmp(command,"EXIT")) break; - + } else if (strcmp(command,"@INIT_OPTG") == 0 ) { command = mdi_optg(); if (strcmp(command,"EXIT")) break; } else if (strcmp(command,"EXIT") == 0) { break; - + } else error->all(FLERR, fmt::format("MDI node exited with " @@ -306,7 +306,7 @@ char *MDIEngine::mdi_optg() Minimize *minimizer = new Minimize(lmp); - // setup the minimizer in a way that ensures optimization + // setup the minimizer in a way that ensures optimization // will continue until MDI driver exits update->etol = std::numeric_limits::min(); From 9cfe665b7ab208405470128b5e2d02d3c4219478 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 11:34:28 -0400 Subject: [PATCH 051/125] bugfix --- cmake/Modules/Packages/USER-MDI.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/USER-MDI.cmake b/cmake/Modules/Packages/USER-MDI.cmake index fc7426a3e7..75fe0d2bca 100644 --- a/cmake/Modules/Packages/USER-MDI.cmake +++ b/cmake/Modules/Packages/USER-MDI.cmake @@ -58,8 +58,8 @@ else() target_link_libraries(lammps PRIVATE ${mdi_LIBRARY}) # Link the lammps executable against MDI - #target_include_directories(lmp PRIVATE ${mdi_INCLUDE_DIR}) - #target_link_libraries(lmp PRIVATE ${mdi_LIBRARY} + target_include_directories(lmp PRIVATE ${mdi_INCLUDE_DIR}) + target_link_libraries(lmp PRIVATE ${mdi_LIBRARY}) endif() target_compile_definitions(lammps PRIVATE -DLMP_USER_MDI) From f121ae98d6d4a6b36890940efe456b11493daea3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 11:34:58 -0400 Subject: [PATCH 052/125] forget to update --- examples/USER/mdi/lammps.in | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/USER/mdi/lammps.in b/examples/USER/mdi/lammps.in index d7746ae800..a22383bcad 100644 --- a/examples/USER/mdi/lammps.in +++ b/examples/USER/mdi/lammps.in @@ -8,7 +8,7 @@ pair_modify mix arithmetic kspace_style pppm 1e-4 special_bonds amber -atom_modify sort 0 0 +atom_modify sort 0 0 read_data lammps.data @@ -25,4 +25,4 @@ thermo 1 fix 1 all nvt temp 300.0 300.0 70.0 -mdi_engine +mdi/engine From 7d7781373cadb592e27b8c6457011114cb487048 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 11:35:13 -0400 Subject: [PATCH 053/125] update gitignore --- src/.gitignore | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/src/.gitignore b/src/.gitignore index bad9d70360..64a1aa29db 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -27,6 +27,13 @@ /*_ssa.h /*_ssa.cpp +/fix_mdi_engine.cpp +/fix_mdi_engine.h +/library_mdi.cpp +/library_mdi.h +/mdi_engine.cpp +/mdi_engine.h + /fix_brownian*.cpp /fix_brownian*.h /fix_propel_self.cpp @@ -627,8 +634,6 @@ /fix_lb_viscous.h /fix_load_report.cpp /fix_load_report.h -/fix_mdi_engine.cpp -/fix_mdi_engine.h /fix_meso.cpp /fix_meso.h /fix_meso_move.cpp @@ -841,8 +846,6 @@ /lj_sdk_common.h /math_complex.h /math_vector.h -/mdi_engine.cpp -/mdi_engine.h /message.cpp /message.h /mgpt_*.cpp From 8d9465ccdbbff88272aa1a423db485abadb065fc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 11:37:05 -0400 Subject: [PATCH 054/125] move MDI C style library calls to separate files --- src/USER-MDI/fix_mdi_engine.cpp | 1 + src/USER-MDI/library_mdi.cpp | 109 ++++++++++++++++++++++++++++++++ src/USER-MDI/library_mdi.h | 26 ++++++++ src/library.cpp | 97 ---------------------------- src/library.h | 9 --- 5 files changed, 136 insertions(+), 106 deletions(-) create mode 100644 src/USER-MDI/library_mdi.cpp create mode 100644 src/USER-MDI/library_mdi.h diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index 14abd1aa41..a54116e33b 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -17,6 +17,7 @@ ------------------------------------------------------------------------- */ #include "fix_mdi_engine.h" +#include "library_mdi.h" #include "atom.h" #include "comm.h" diff --git a/src/USER-MDI/library_mdi.cpp b/src/USER-MDI/library_mdi.cpp new file mode 100644 index 0000000000..ce7e38754e --- /dev/null +++ b/src/USER-MDI/library_mdi.cpp @@ -0,0 +1,109 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +// ---------------------------------------------------------------------- +// MolSSI Driver Interface functions +// ---------------------------------------------------------------------- + +#include "library_mdi.h" + +// needed to enable MPI support +#define LAMMPS_LIB_MPI 1 +#include "library.h" + +#include "fix_mdi_engine.h" + +#include + +using namespace LAMMPS_NS; + +/** Initialize an instance of LAMMPS as an MDI plugin + * +\verbatim embed:rst + +This function is called by the MolSSI Driver Interface library (MDI) +when LAMMPS is run as a plugin, and should not otherwise be used. + +The function initializes MDI, then creates and initializes an instance +of LAMMPS. The command-line arguments ``argc`` and ``argv`` used to +initialize LAMMPS are recieved from MDI. The LAMMPS instance runs an +input file, which must include the ``mdi/engine`` command; when LAMMPS +executes this command, it will begin listening for commands from the +driver. The name of the input file is obtained from the ``-in`` +command-line argument, which must be provided by the MDI driver. + +\endverbatim + * \param command string buffer corresponding to the command to be executed + * \param comm MDI communicator that can be used to communicated with the driver. + * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. + * \return 0 on no error. */ + +int MDI_Plugin_init_lammps() +{ + // initialize MDI + int mdi_argc; + char **mdi_argv; + if (MDI_Plugin_get_argc(&mdi_argc)) MPI_Abort(MPI_COMM_WORLD, 1); + if (MDI_Plugin_get_argv(&mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1); + if (MDI_Init(&mdi_argc, &mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1); + + // get the MPI intra-communicator for this code + MPI_Comm mpi_world_comm = MPI_COMM_WORLD; + if (MDI_MPI_get_world_comm(&mpi_world_comm)) MPI_Abort(MPI_COMM_WORLD, 1); + + // find the -in argument + int iarg = 0; + char *filename; + bool found_filename = false; + while (iarg < mdi_argc && !found_filename) { + + if ((strcmp(mdi_argv[iarg], "-in") == 0) || (strcmp(mdi_argv[iarg], "-i") == 0)) { + + if (iarg + 2 > mdi_argc) MPI_Abort(MPI_COMM_WORLD, 1); + filename = mdi_argv[iarg + 1]; + found_filename = true; + + // remove -in argument from the command list + mdi_argc -= 2; + for (int jarg = iarg; jarg < mdi_argc; jarg++) mdi_argv[jarg] = mdi_argv[jarg + 2]; + } + iarg++; + } + if (!found_filename) MPI_Abort(MPI_COMM_WORLD, 1); + + // create and run a LAMMPS instance + auto lmp = lammps_open(mdi_argc, mdi_argv, mpi_world_comm, NULL); + lammps_file(lmp, filename); + lammps_close(lmp); + + return 0; +} + +/** Execute an MDI command + * +\verbatim embed:rst + +This function is called by the MolSSI Driver Interface Library (MDI) +when LAMMPS is run as a plugin, and should not otherwise be used. +The function executes a single command from an external MDI driver. + +\endverbatim + * \param command string buffer corresponding to the command to be executed + * \param comm MDI communicator that can be used to communicated with the driver. + * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. + * \return 0 on no error, 1 on error. */ +int lammps_execute_mdi_command(const char *command, MDI_Comm comm, void *class_obj) +{ + FixMDIEngine *mdi_fix = (FixMDIEngine *) class_obj; + return mdi_fix->execute_command(command, comm); +} diff --git a/src/USER-MDI/library_mdi.h b/src/USER-MDI/library_mdi.h new file mode 100644 index 0000000000..86d20cf85a --- /dev/null +++ b/src/USER-MDI/library_mdi.h @@ -0,0 +1,26 @@ +/* -*- c -*- ------------------------------------------------------------ + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LAMMPS_LIBRARY_MDI_H +#define LAMMPS_LIBRARY_MDI_H + +/* C style library calls to LAMMPS when a LAMMPS shared library is + * used as a plugin through MolSSI Driver Interface (MDI). */ + +#include + +extern "C" { +int MDI_Plugin_init_lammps(); +int lammps_execute_mdi_command(const char *, MDI_Comm, void *); +} +#endif diff --git a/src/library.cpp b/src/library.cpp index e588bc676d..0cb9e55585 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -4978,103 +4978,6 @@ int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) { return 0; } -// ---------------------------------------------------------------------- -// MolSSI Drive Interface functions -// ---------------------------------------------------------------------- -/** Initialize an instance of LAMMPS as an MDI plugin - * -\verbatim embed:rst - -This function is called by the MolSSI Driver Interface library (MDI) -when LAMMPS is run as a plugin, and should not otherwise be used. - -The function initializes MDI, then creates and initializes an instance -of LAMMPS. The command-line arguments ``argc`` and ``argv`` used to -initialize LAMMPS are recieved from MDI. The LAMMPS instance runs an -input file, which must include the ``mdi/engine`` command; when LAMMPS -executes this command, it will begin listening for commands from the -driver. The name of the input file is obtained from the ``-in`` -command-line argument, which must be provided by the MDI driver. - -\endverbatim - * \param command string buffer corresponding to the command to be executed - * \param comm MDI communicator that can be used to communicated with the driver. - * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. - * \return 0 on no error. */ -int MDI_Plugin_init_lammps() -{ - // initialize MDI - int mdi_argc; - char **mdi_argv; - if (MDI_Plugin_get_argc(&mdi_argc)) - MPI_Abort(MPI_COMM_WORLD, 1); - if (MDI_Plugin_get_argv(&mdi_argv)) - MPI_Abort(MPI_COMM_WORLD, 1); - if (MDI_Init(&mdi_argc, &mdi_argv)) - MPI_Abort(MPI_COMM_WORLD, 1); - - // get the MPI intra-communicator for this code - MPI_Comm mpi_world_comm = MPI_COMM_WORLD; - if (MDI_MPI_get_world_comm(&mpi_world_comm)) - MPI_Abort(MPI_COMM_WORLD, 1); - - // find the -in argument - int iarg = 0; - char *filename; - bool found_filename = false; - while(iarg < mdi_argc && !found_filename) { - - if ((strcmp(mdi_argv[iarg],"-in") == 0) - || (strcmp(mdi_argv[iarg],"-i") == 0)) { - - if (iarg+2 > mdi_argc) - MPI_Abort(MPI_COMM_WORLD, 1); - filename = mdi_argv[iarg+1]; - found_filename = true; - - // remove -in argument from the command list - mdi_argc -= 2; - for (int jarg=iarg; jarg < mdi_argc; jarg++) - mdi_argv[jarg] = mdi_argv[jarg+2]; - } - iarg++; - } - if (!found_filename) - MPI_Abort(MPI_COMM_WORLD, 1); - - // create and run a LAMMPS instance - LAMMPS *lmp = (LAMMPS*) lammps_open(mdi_argc, mdi_argv, mpi_world_comm, NULL); - lammps_file(lmp, filename); - lammps_close(lmp); - - return 0; -} - -/** Execute an MDI command - * -\verbatim embed:rst - -This function is called by the MolSSI Driver Interface Library (MDI) -when LAMMPS is run as a plugin, and should not otherwise be used. The -function executes a single command from an external MDI driver. If the -LAMMPS library was compiled without ``-DLMP_USER_MDI``, the function -will fail and return a "1". - -\endverbatim - * \param command string buffer corresponding to the command to be executed - * \param comm MDI communicator that can be used to communicated with the driver. - * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. - * \return 0 on no error, 1 on error. */ -int lammps_execute_mdi_command(const char *command, MDI_Comm comm, void *class_obj) -{ -#if defined(LMP_USER_MDI) - FixMDIEngine *mdi_fix = (FixMDIEngine *) class_obj; - return mdi_fix->execute_command(command, comm); -#else - return 1; -#endif -} - // Local Variables: // fill-column: 72 // End: diff --git a/src/library.h b/src/library.h index cdd1f86d98..a199c86652 100644 --- a/src/library.h +++ b/src/library.h @@ -40,8 +40,6 @@ #include /* for int64_t */ #endif -#include "mdi_interface.h" - /** Data type constants for extracting data from atoms, computes and fixes * * Must be kept in sync with the equivalent constants in lammps/constants.py */ @@ -245,13 +243,6 @@ void lammps_force_timeout(void *handle); int lammps_has_error(void *handle); int lammps_get_last_error_message(void *handle, char *buffer, int buf_size); -/* ---------------------------------------------------------------------- - * MDI functions - * ---------------------------------------------------------------------- */ -int MDI_Plugin_init_lammps(); -int lammps_execute_mdi_command(const char* command, MDI_Comm comm, void* class_obj); - - #ifdef __cplusplus } #endif From 8efab68db5714546fb04f4340342fa73ef6cb4f8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 11:41:05 -0400 Subject: [PATCH 055/125] integrate MDI wrapper directly into main.cpp we can remove the header, since this dummy interface should not be used elsewhere. --- src/main.cpp | 42 ++++++++++++++++++++++++++++++++++++++---- src/mdi_interface.h | 37 ------------------------------------- 2 files changed, 38 insertions(+), 41 deletions(-) delete mode 100644 src/mdi_interface.h diff --git a/src/main.cpp b/src/main.cpp index b9886c6c0d..793c4d19d2 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -14,7 +14,6 @@ #include "lammps.h" #include "input.h" -#include "mdi_interface.h" #include #include @@ -27,6 +26,41 @@ #include "exceptions.h" #endif +// import real or dummy calls to MolSSI Driver Interface library +#if defined(LMP_USER_MDI) + +// true interface to MDI +#include + +#else + +// dummy interface to MDI +// needed for compiling when MDI is not installed + +typedef int MDI_Comm; +static int MDI_Init(int *argc, char ***argv) +{ + return 0; +} +static int MDI_Initialized(int *flag) +{ + return 0; +} +static int MDI_MPI_get_world_comm(void *world_comm) +{ + return 0; +} +static int MDI_Plugin_get_argc(int *argc) +{ + return 0; +} +static int MDI_Plugin_get_argv(char ***argv) +{ + return 0; +} + +#endif + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -50,9 +84,9 @@ int main(int argc, char **argv) if (mdi_flag) if (MDI_MPI_get_world_comm(&lammps_comm)) MPI_Abort(MPI_COMM_WORLD, 1); - // enable trapping selected floating point exceptions. - // this uses GNU extensions and is only tested on Linux - // therefore we make it depend on -D_GNU_SOURCE, too. + // enable trapping selected floating point exceptions. + // this uses GNU extensions and is only tested on Linux + // therefore we make it depend on -D_GNU_SOURCE, too. #if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE) fesetenv(FE_NOMASK_ENV); diff --git a/src/mdi_interface.h b/src/mdi_interface.h deleted file mode 100644 index 9c90663696..0000000000 --- a/src/mdi_interface.h +++ /dev/null @@ -1,37 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifndef LMP_MDI_INTERFACE_H -#define LMP_MDI_INTERFACE_H - -#if defined(LMP_USER_MDI) - -// true interface to MDI -// used when MDI is installed - -#include "mdi.h" - -#else - -// dummy interface to MDI -// needed for compiling when MDI is not installed - - typedef int MDI_Comm; - inline int MDI_Init(int* argc, char ***argv) {return 0;}; - inline int MDI_Initialized(int* flag) {return 0;}; - inline int MDI_MPI_get_world_comm(void* world_comm) {return 0;}; - inline int MDI_Plugin_get_argc(int* argc) {return 0;}; - inline int MDI_Plugin_get_argv(char*** argv) {return 0;}; - -#endif -#endif From 36de1c420168101d936bb266942843026f634623 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 11:49:24 -0400 Subject: [PATCH 056/125] remove unused header --- src/library.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 0cb9e55585..2e2f7a3d0d 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -27,9 +27,6 @@ #include "error.h" #include "fix.h" #include "fix_external.h" -#if defined(LMP_USER_MDI) -#include "fix_mdi_engine.h" -#endif #include "force.h" #include "group.h" #include "info.h" From 7c0d632dfb673315c04d3fdebd2611892b1ff0db Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Thu, 13 May 2021 12:08:58 -0400 Subject: [PATCH 057/125] Fix bug in MDI checksums --- lib/mdi/Install.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 4c30962a31..1c411d349e 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -39,8 +39,8 @@ url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version # known checksums for different MDI versions. used to validate the download. checksums = { \ - '1.2.7' : '2f3177b30ccdbd6ae28ea3bdd5fed0db' \ - '1.2.9' : 'ddfa46d6ee15b4e59cfd527ec7212184' \ + '1.2.7' : '2f3177b30ccdbd6ae28ea3bdd5fed0db', \ + '1.2.9' : 'ddfa46d6ee15b4e59cfd527ec7212184', \ } # print error message or help From 0f7a41590dac36e3f54ffb67b627d33f4729d1ff Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 12:40:33 -0400 Subject: [PATCH 058/125] fix bug in lammps_reset_box() no-box check and error out when atoms exist --- src/library.cpp | 15 ++++++++++----- unittest/c-library/test_library_properties.cpp | 2 ++ 2 files changed, 12 insertions(+), 5 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 2e2f7a3d0d..1a67624f21 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -673,7 +673,8 @@ void lammps_extract_box(void *handle, double *boxlo, double *boxhi, This function sets the simulation box dimensions (upper and lower bounds and tilt factors) from the provided data and then re-initializes the box -information and all derived settings. +information and all derived settings. It may only be called before atoms +are created. \endverbatim * @@ -692,12 +693,16 @@ void lammps_reset_box(void *handle, double *boxlo, double *boxhi, BEGIN_CAPTURE { - // error if box does not exist - if ((lmp->domain->box_exist == 0) - && (lmp->comm->me == 0)) { - lmp->error->warning(FLERR,"Calling lammps_reset_box without a box"); + if (lmp->atom->natoms > 0) + lmp->error->all(FLERR,"Calling lammps_reset_box not supported when atoms exist"); + + // warn and do nothing if no box exists + if (lmp->domain->box_exist == 0) { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"Ignoring call to lammps_reset_box without a box"); return; } + domain->boxlo[0] = boxlo[0]; domain->boxlo[1] = boxlo[1]; domain->boxlo[2] = boxlo[2]; diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp index 07e920bda7..cd405bfb93 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -161,6 +161,8 @@ TEST_F(LibraryProperties, box) boxhi[1] = 7.3; xy = 0.1; if (!verbose) ::testing::internal::CaptureStdout(); + // lammps_reset_box() may only be called without atoms + lammps_command(lmp, "delete_atoms group all bond yes"); lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz); if (!verbose) ::testing::internal::GetCapturedStdout(); lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag); From dc6b8102bc615bfbf5555a4c945b2b1f5d0e40a1 Mon Sep 17 00:00:00 2001 From: Daniel Arndt Date: Thu, 13 May 2021 17:57:27 +0000 Subject: [PATCH 059/125] Fix compiling the SNAP module with Kokkos and SYCL --- src/KOKKOS/sna_kokkos.h | 20 ++++++++++++++++++-- 1 file changed, 18 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index 55983f2a90..d6bc405bf6 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -23,6 +23,10 @@ #include #include "kokkos_type.h" +#ifdef __SYCL_DEVICE_ONLY__ +#include +#endif + namespace LAMMPS_NS { template @@ -161,9 +165,21 @@ inline void compute_s_dsfac(const real_type, const real_type, real_type&, real_type&); // compute_cayley_klein static KOKKOS_FORCEINLINE_FUNCTION - void sincos_wrapper(double x, double* sin_, double *cos_) { sincos(x, sin_, cos_); } + void sincos_wrapper(double x, double* sin_, double *cos_) { +#ifdef __SYCL_DEVICE_ONLY__ + *sin_ = sycl::sincos(x, cos_); +#else + sincos(x, sin_, cos_); +#endif + } static KOKKOS_FORCEINLINE_FUNCTION - void sincos_wrapper(float x, float* sin_, float *cos_) { sincosf(x, sin_, cos_); } + void sincos_wrapper(float x, float* sin_, float *cos_) { +#ifdef __SYCL_DEVICE_ONLY__ + *sin_ = sycl::sincos(x, cos_); +#else + sincosf(x, sin_, cos_); +#endif + } #ifdef TIMING_INFO double* timers; From fa80903ac25cc32b2753ce732e53fd40c90f027c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 14:20:56 -0400 Subject: [PATCH 060/125] NULL -> nullptr; apply clang-format --- src/USER-MDI/fix_mdi_engine.cpp | 468 ++++++++++++++------------------ src/USER-MDI/fix_mdi_engine.h | 43 ++- src/USER-MDI/mdi_engine.cpp | 54 ++-- src/USER-MDI/mdi_engine.h | 10 +- 4 files changed, 261 insertions(+), 314 deletions(-) diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index a54116e33b..bb243a4b3c 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -35,7 +35,7 @@ #include #include -enum{NONE,REAL,METAL}; // LAMMPS units which MDI supports +enum { NONE, REAL, METAL }; // LAMMPS units which MDI supports using namespace LAMMPS_NS; using namespace FixConst; @@ -43,28 +43,26 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - id_pe(NULL), pe(NULL), - id_ke(NULL), ke(NULL) + Fix(lmp, narg, arg), id_pe(nullptr), pe(nullptr), id_ke(nullptr), ke(nullptr) { - if (narg != 3) error->all(FLERR,"Illegal fix mdi command"); + if (narg != 3) error->all(FLERR, "Illegal fix mdi command"); // The 2 atomic-scale units LAMMPS has are: // real: coords = Ang, eng = Kcal/mole, force = Kcal/mole/Ang // metal: coords = Ang, eng = eV, force = eV/Ang lmpunits = NONE; - if (strcmp(update->unit_style,"real") == 0) lmpunits = REAL; - if (strcmp(update->unit_style,"metal") == 0) lmpunits = METAL; - if (lmpunits == NONE) error->all(FLERR,"MDI requires real or metal units"); + if (strcmp(update->unit_style, "real") == 0) lmpunits = REAL; + if (strcmp(update->unit_style, "metal") == 0) lmpunits = METAL; + if (lmpunits == NONE) error->all(FLERR, "MDI requires real or metal units"); // MDI setup most_recent_init = 0; exit_flag = false; local_exit_flag = false; - target_command = new char[MDI_COMMAND_LENGTH+1]; - command = new char[MDI_COMMAND_LENGTH+1]; + target_command = new char[MDI_COMMAND_LENGTH + 1]; + command = new char[MDI_COMMAND_LENGTH + 1]; current_node = new char[MDI_COMMAND_LENGTH]; target_node = new char[MDI_COMMAND_LENGTH]; strncpy(target_node, "\0", MDI_COMMAND_LENGTH); @@ -77,33 +75,33 @@ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) : // accept a communicator to the driver // master = 1 for proc 0, otherwise 0 - master = (comm->me==0) ? 1 : 0; + master = (comm->me == 0) ? 1 : 0; MDI_Accept_communicator(&driver_socket); - if (driver_socket <= 0) error->all(FLERR,"Unable to connect to driver"); + if (driver_socket <= 0) error->all(FLERR, "Unable to connect to driver"); // create computes for KE and PE id_pe = utils::strdup(std::string(id) + "_pe"); - modify->add_compute(fmt::format("{} all pe",id_pe)); + modify->add_compute(fmt::format("{} all pe", id_pe)); id_ke = utils::strdup(std::string(id) + "_ke"); - modify->add_compute(fmt::format("{} all ke",id_ke)); + modify->add_compute(fmt::format("{} all ke", id_ke)); // irregular class and data structs used by MDI irregular = new Irregular(lmp); - add_force = NULL; + add_force = nullptr; } /* ---------------------------------------------------------------------- */ FixMDIEngine::~FixMDIEngine() { - delete [] target_command; - delete [] command; - delete [] current_node; - delete [] target_node; + delete[] target_command; + delete[] command; + delete[] current_node; + delete[] target_node; modify->delete_compute(id_pe); modify->delete_compute(id_ke); @@ -130,16 +128,16 @@ int FixMDIEngine::setmask() void FixMDIEngine::exchange_forces() { double **f = atom->f; - const int * const mask = atom->mask; + const int *const mask = atom->mask; const int nlocal = atom->nlocal; // add forces from the driver for (int i = 0; i < nlocal; ++i) { if (mask[i] & groupbit) { - f[i][0] += add_force[3*(atom->tag[i]-1)+0]; - f[i][1] += add_force[3*(atom->tag[i]-1)+1]; - f[i][2] += add_force[3*(atom->tag[i]-1)+2]; + f[i][0] += add_force[3 * (atom->tag[i] - 1) + 0]; + f[i][1] += add_force[3 * (atom->tag[i] - 1) + 1]; + f[i][2] += add_force[3 * (atom->tag[i] - 1) + 2]; } } } @@ -151,11 +149,9 @@ void FixMDIEngine::init() // confirm that two required computes are still available int icompute_pe = modify->find_compute(id_pe); - if (icompute_pe < 0) - error->all(FLERR,"Potential energy ID for fix mdi/engine does not exist"); + if (icompute_pe < 0) error->all(FLERR, "Potential energy ID for fix mdi/engine does not exist"); int icompute_ke = modify->find_compute(id_ke); - if (icompute_pe < 0) - error->all(FLERR,"Kinetic energy ID for fix mdi/engine does not exist"); + if (icompute_pe < 0) error->all(FLERR, "Kinetic energy ID for fix mdi/engine does not exist"); pe = modify->compute[icompute_pe]; ke = modify->compute[icompute_ke]; @@ -163,8 +159,8 @@ void FixMDIEngine::init() // one-time allocation of add_force array if (!add_force) { - int64_t ncoords = 3*atom->natoms; - memory->create(add_force,ncoords,"mdi/engine:add_force"); + int64_t ncoords = 3 * atom->natoms; + memory->create(add_force, ncoords, "mdi/engine:add_force"); for (int64_t i = 0; i < ncoords; i++) add_force[i] = 0.0; } } @@ -201,8 +197,10 @@ void FixMDIEngine::min_post_force(int vflag) void FixMDIEngine::post_force(int vflag) { - if (most_recent_init == 1) engine_mode("@FORCES"); - else if (most_recent_init == 2) engine_mode("@FORCES"); + if (most_recent_init == 1) + engine_mode("@FORCES"); + else if (most_recent_init == 2) + engine_mode("@FORCES"); } // ---------------------------------------------------------------------- @@ -221,13 +219,11 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) int command_exists = 1; if (master) { - ierr = MDI_Check_command_exists(current_node, command, - MDI_COMM_NULL, &command_exists); + ierr = MDI_Check_command_exists(current_node, command, MDI_COMM_NULL, &command_exists); } - if (ierr != 0) - error->all(FLERR,"MDI: Unable to check whether current command is supported"); + if (ierr != 0) error->all(FLERR, "MDI: Unable to check whether current command is supported"); if (command_exists != 1) - error->all(FLERR,"MDI: Received a command that is unsupported at current node"); + error->all(FLERR, "MDI: Received a command that is unsupported at current node"); // respond to any driver command @@ -235,124 +231,118 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) // STATUS is not part of the MDI Standard, // and is included here for i-PI compatibility - if (strcmp(command,"STATUS") == 0 ) { + if (strcmp(command, "STATUS") == 0) { if (master) { ierr = MDI_Send_command("READY", mdicomm); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to return status to driver"); + if (ierr != 0) error->all(FLERR, "MDI: Unable to return status to driver"); } - } else if (strcmp(command,">NATOMS") == 0 ) { + } else if (strcmp(command, ">NATOMS") == 0) { if (master) { - ierr = MDI_Recv((char*) &atom->natoms, 1, MDI_INT, mdicomm); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to receive number of atoms from driver"); - } - MPI_Bcast(&atom->natoms,1,MPI_INT,0,world); + ierr = MDI_Recv((char *) &atom->natoms, 1, MDI_INT, mdicomm); + if (ierr != 0) error->all(FLERR, "MDI: Unable to receive number of atoms from driver"); + } + MPI_Bcast(&atom->natoms, 1, MPI_INT, 0, world); - } else if (strcmp(command,"natoms; - ierr = MDI_Send((char*) &mdi_natoms, 1, MDI_INT64_T, mdicomm); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send number of atoms to driver"); + ierr = MDI_Send((char *) &mdi_natoms, 1, MDI_INT64_T, mdicomm); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send number of atoms to driver"); } - } else if (strcmp(command,"ntypes, 1, MDI_INT, mdicomm); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send number of atom types to driver"); + ierr = MDI_Send((char *) &atom->ntypes, 1, MDI_INT, mdicomm); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send number of atom types to driver"); } - } else if (strcmp(command,"CELL") == 0 ) { + } else if (strcmp(command, ">CELL") == 0) { receive_cell(error); - } else if (strcmp(command,"CELL_DISPL") == 0 ) { + } else if (strcmp(command, ">CELL_DISPL") == 0) { receive_celldispl(error); - } else if (strcmp(command,">COORDS") == 0 ) { + } else if (strcmp(command, ">COORDS") == 0) { receive_coordinates(error); - } else if (strcmp(command,"FORCES") == 0 ) { + } else if (strcmp(command, ">FORCES") == 0) { receive_forces(error, 0); - // add forces received from the driver to current forces + // add forces received from the driver to current forces - } else if (strcmp(command,">+FORCES") == 0 ) { + } else if (strcmp(command, ">+FORCES") == 0) { receive_forces(error, 1); - // initialize new MD simulation or minimization - // return control to return to mdi/engine + // initialize new MD simulation or minimization + // return control to return to mdi/engine - } else if (strcmp(command,"@INIT_MD") == 0 ) { - if (most_recent_init != 0) - error->all(FLERR,"MDI: MDI is already performing a simulation"); + } else if (strcmp(command, "@INIT_MD") == 0) { + if (most_recent_init != 0) error->all(FLERR, "MDI: MDI is already performing a simulation"); most_recent_init = 1; local_exit_flag = true; - // initialize new energy minimization - // return control to return to mdi/engine + // initialize new energy minimization + // return control to return to mdi/engine - } else if (strcmp(command,"@INIT_OPTG") == 0 ) { - if ( most_recent_init != 0 ) - error->all(FLERR,"MDI: MDI is already performing a simulation"); + } else if (strcmp(command, "@INIT_OPTG") == 0) { + if (most_recent_init != 0) error->all(FLERR, "MDI: MDI is already performing a simulation"); most_recent_init = 2; local_exit_flag = true; - } else if (strcmp(command,"@") == 0 ) { + } else if (strcmp(command, "@") == 0) { strncpy(target_node, "\0", MDI_COMMAND_LENGTH); local_exit_flag = true; - } else if (strcmp(command,"<@") == 0 ) { + } else if (strcmp(command, "<@") == 0) { if (master) { ierr = MDI_Send(current_node, MDI_NAME_LENGTH, MDI_CHAR, mdicomm); - if (ierr != 0) error->all(FLERR,"MDI: Unable to send node to driver"); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send node to driver"); } - } else if (strcmp(command,"etol = std::numeric_limits::max(); update->ftol = std::numeric_limits::max(); @@ -361,20 +351,20 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) update->max_eval = 0; } - } else if (strcmp(command,"@COORDS") == 0 ) { + } else if (strcmp(command, "@COORDS") == 0) { strncpy(target_node, "@COORDS", MDI_COMMAND_LENGTH); local_exit_flag = true; - } else if (strcmp(command,"@FORCES") == 0 ) { + } else if (strcmp(command, "@FORCES") == 0) { strncpy(target_node, "@FORCES", MDI_COMMAND_LENGTH); local_exit_flag = true; - } else if (strcmp(command,"EXIT") == 0 ) { + } else if (strcmp(command, "EXIT") == 0) { // exit the driver code exit_flag = true; // are we in the middle of a geometry optimization? - if ( most_recent_init == 2 ) { + if (most_recent_init == 2) { // ensure that the energy and force tolerances are met update->etol = std::numeric_limits::max(); update->ftol = std::numeric_limits::max(); @@ -384,7 +374,7 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) } } else { - error->all(FLERR,"MDI: Unknown command from driver"); + error->all(FLERR, "MDI: Unknown command from driver"); } return 0; @@ -405,8 +395,8 @@ char *FixMDIEngine::engine_mode(const char *node) // target_node = node that driver has set via a @ command // current_node = node that engine (LAMMPS) has set - strncpy(current_node,node,MDI_COMMAND_LENGTH); - if (strcmp(target_node,"\0") != 0 && strcmp(target_node,current_node) != 0) + strncpy(current_node, node, MDI_COMMAND_LENGTH); + if (strcmp(target_node, "\0") != 0 && strcmp(target_node, current_node) != 0) local_exit_flag = true; // respond to commands from the driver @@ -417,12 +407,11 @@ char *FixMDIEngine::engine_mode(const char *node) // all procs call this, but only proc 0 receives the command ierr = MDI_Recv_command(command, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to receive command from driver"); + if (ierr != 0) error->all(FLERR, "MDI: Unable to receive command from driver"); // broadcast command to the other MPI tasks - MPI_Bcast(command,MDI_COMMAND_LENGTH,MPI_CHAR,0,world); + MPI_Bcast(command, MDI_COMMAND_LENGTH, MPI_CHAR, 0, world); // execute the command @@ -430,7 +419,7 @@ char *FixMDIEngine::engine_mode(const char *node) // check if the target node is something other than the current node - if (strcmp(target_node,"\0") != 0 && strcmp(target_node,current_node) != 0 ) + if (strcmp(target_node, "\0") != 0 && strcmp(target_node, current_node) != 0) local_exit_flag = true; } @@ -443,7 +432,7 @@ char *FixMDIEngine::engine_mode(const char *node) /* ---------------------------------------------------------------------- */ -void FixMDIEngine::receive_coordinates(Error* error) +void FixMDIEngine::receive_coordinates(Error *error) { // get conversion factor to atomic units double posconv; @@ -454,24 +443,23 @@ void FixMDIEngine::receive_coordinates(Error* error) if (lmpunits == REAL) { double angstrom_to_bohr; MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); - posconv=force->angstrom/angstrom_to_bohr; + posconv = force->angstrom / angstrom_to_bohr; } else if (lmpunits == METAL) { double angstrom_to_bohr; MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); - posconv=force->angstrom/angstrom_to_bohr; + posconv = force->angstrom / angstrom_to_bohr; } // create buffer to hold all coords double *buffer; - buffer = new double[3*atom->natoms]; + buffer = new double[3 * atom->natoms]; if (master) { - ierr = MDI_Recv((char*) buffer, 3*atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to receive coordinates from driver"); + ierr = MDI_Recv((char *) buffer, 3 * atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to receive coordinates from driver"); } - MPI_Bcast(buffer,3*atom->natoms,MPI_DOUBLE,0,world); + MPI_Bcast(buffer, 3 * atom->natoms, MPI_DOUBLE, 0, world); // pick local atoms from the buffer @@ -479,9 +467,9 @@ void FixMDIEngine::receive_coordinates(Error* error) int *mask = atom->mask; int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - x[i][0]=buffer[3*(atom->tag[i]-1)+0]*posconv; - x[i][1]=buffer[3*(atom->tag[i]-1)+1]*posconv; - x[i][2]=buffer[3*(atom->tag[i]-1)+2]*posconv; + x[i][0] = buffer[3 * (atom->tag[i] - 1) + 0] * posconv; + x[i][1] = buffer[3 * (atom->tag[i] - 1) + 1] * posconv; + x[i][2] = buffer[3 * (atom->tag[i] - 1) + 2] * posconv; } // ensure atoms are in current box & update box via shrink-wrap @@ -500,30 +488,30 @@ void FixMDIEngine::receive_coordinates(Error* error) if (irregular->migrate_check()) irregular->migrate_atoms(); if (domain->triclinic) domain->lamda2x(atom->nlocal); - delete [] buffer; + delete[] buffer; } /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_coordinates(Error* error) +void FixMDIEngine::send_coordinates(Error *error) { // get conversion factor to atomic units double posconv; if (lmpunits == REAL) { double angstrom_to_bohr; MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); - posconv=force->angstrom/angstrom_to_bohr; + posconv = force->angstrom / angstrom_to_bohr; } else if (lmpunits == METAL) { double angstrom_to_bohr; MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); - posconv=force->angstrom/angstrom_to_bohr; + posconv = force->angstrom / angstrom_to_bohr; } - int64_t ncoords = 3*atom->natoms; + int64_t ncoords = 3 * atom->natoms; double *coords; double *coords_reduced; - memory->create(coords,ncoords,"mdi/engine:coords"); - memory->create(coords_reduced,ncoords,"mdi/engine:coords_reduced"); + memory->create(coords, ncoords, "mdi/engine:coords"); + memory->create(coords_reduced, ncoords, "mdi/engine:coords_reduced"); // zero coords @@ -535,18 +523,16 @@ void FixMDIEngine::send_coordinates(Error* error) int *mask = atom->mask; int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - coords[3*(atom->tag[i]-1)+0] = x[i][0]/posconv; - coords[3*(atom->tag[i]-1)+1] = x[i][1]/posconv; - coords[3*(atom->tag[i]-1)+2] = x[i][2]/posconv; + coords[3 * (atom->tag[i] - 1) + 0] = x[i][0] / posconv; + coords[3 * (atom->tag[i] - 1) + 1] = x[i][1] / posconv; + coords[3 * (atom->tag[i] - 1) + 2] = x[i][2] / posconv; } - MPI_Reduce(coords,coords_reduced,3*atom->natoms,MPI_DOUBLE,MPI_SUM,0,world); + MPI_Reduce(coords, coords_reduced, 3 * atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); if (master) { - ierr = MDI_Send((char*) coords_reduced,3*atom->natoms,MDI_DOUBLE, - driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send coordinates to driver"); + ierr = MDI_Send((char *) coords_reduced, 3 * atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send coordinates to driver"); } memory->destroy(coords); @@ -555,13 +541,13 @@ void FixMDIEngine::send_coordinates(Error* error) /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_charges(Error* error) +void FixMDIEngine::send_charges(Error *error) { double *charges; double *charges_reduced; - memory->create(charges,atom->natoms,"mdi/engine:charges"); - memory->create(charges_reduced,atom->natoms,"mdi/engine:charges_reduced"); + memory->create(charges, atom->natoms, "mdi/engine:charges"); + memory->create(charges_reduced, atom->natoms, "mdi/engine:charges_reduced"); // zero the charges array @@ -572,40 +558,35 @@ void FixMDIEngine::send_charges(Error* error) double *charge = atom->q; int *mask = atom->mask; int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - charges[atom->tag[i]-1] = charge[i]; - } + for (int i = 0; i < nlocal; i++) { charges[atom->tag[i] - 1] = charge[i]; } MPI_Reduce(charges, charges_reduced, atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); if (master) { - ierr = MDI_Send((char*) charges_reduced, atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send charges to driver"); + ierr = MDI_Send((char *) charges_reduced, atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send charges to driver"); } memory->destroy(charges); memory->destroy(charges_reduced); } - /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_energy(Error* error) +void FixMDIEngine::send_energy(Error *error) { // get conversion factor to atomic units double energy_conv; if (lmpunits == REAL) { double kelvin_to_hartree; MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); - energy_conv = kelvin_to_hartree/force->boltz; + energy_conv = kelvin_to_hartree / force->boltz; } else if (lmpunits == METAL) { double ev_to_hartree; MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); energy_conv = ev_to_hartree; } - double kelvin_to_hartree; MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); @@ -620,22 +601,21 @@ void FixMDIEngine::send_energy(Error* error) total_energy = potential_energy + kinetic_energy; if (master) { - ierr = MDI_Send((char*) send_energy, 1, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send potential energy to driver"); + ierr = MDI_Send((char *) send_energy, 1, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send potential energy to driver"); } } /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_pe(Error* error) +void FixMDIEngine::send_pe(Error *error) { // get conversion factor to atomic units double energy_conv; if (lmpunits == REAL) { double kelvin_to_hartree; MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); - energy_conv = kelvin_to_hartree/force->boltz; + energy_conv = kelvin_to_hartree / force->boltz; } else if (lmpunits == METAL) { double ev_to_hartree; MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); @@ -649,22 +629,21 @@ void FixMDIEngine::send_pe(Error* error) potential_energy *= energy_conv; if (master) { - ierr = MDI_Send((char*) send_energy, 1, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send potential energy to driver"); + ierr = MDI_Send((char *) send_energy, 1, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send potential energy to driver"); } } /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_ke(Error* error) +void FixMDIEngine::send_ke(Error *error) { // get conversion factor to atomic units double energy_conv; if (lmpunits == REAL) { double kelvin_to_hartree; MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); - energy_conv = kelvin_to_hartree/force->boltz; + energy_conv = kelvin_to_hartree / force->boltz; } else if (lmpunits == METAL) { double ev_to_hartree; MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); @@ -678,74 +657,68 @@ void FixMDIEngine::send_ke(Error* error) kinetic_energy *= energy_conv; if (master) { - ierr = MDI_Send((char*) send_energy, 1, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send potential energy to driver"); + ierr = MDI_Send((char *) send_energy, 1, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send potential energy to driver"); } } /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_types(Error* error) +void FixMDIEngine::send_types(Error *error) { - int * const type = atom->type; + int *const type = atom->type; if (master) { - ierr = MDI_Send((char*) type, atom->natoms, MDI_INT, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send atom types to driver"); + ierr = MDI_Send((char *) type, atom->natoms, MDI_INT, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom types to driver"); } } /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_labels(Error* error) +void FixMDIEngine::send_labels(Error *error) { char *labels = new char[atom->natoms * MDI_LABEL_LENGTH]; memset(labels, ' ', atom->natoms * MDI_LABEL_LENGTH); - for (int iatom=0; iatom < atom->natoms; iatom++) { - std::string label = std::to_string( atom->type[iatom] ); - int label_len = std::min( int(label.length()), MDI_LABEL_LENGTH ); + for (int iatom = 0; iatom < atom->natoms; iatom++) { + std::string label = std::to_string(atom->type[iatom]); + int label_len = std::min(int(label.length()), MDI_LABEL_LENGTH); strncpy(&labels[iatom * MDI_LABEL_LENGTH], label.c_str(), label_len); } if (master) { - ierr = MDI_Send( labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send atom types to driver"); + ierr = MDI_Send(labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom types to driver"); } - delete [] labels; + delete[] labels; } /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_masses(Error* error) +void FixMDIEngine::send_masses(Error *error) { - double * const rmass = atom->rmass; - double * const mass = atom->mass; - int * const type = atom->type; + double *const rmass = atom->rmass; + double *const mass = atom->mass; + int *const type = atom->type; int nlocal = atom->nlocal; double *mass_by_atom; double *mass_by_atom_reduced; - memory->create(mass_by_atom,atom->natoms,"mdi/engine:mass_by_atom"); - memory->create(mass_by_atom_reduced,atom->natoms,"mdi/engine:mass_by_atom_reduced"); - for (int iatom=0; iatom < atom->natoms; iatom++) { - mass_by_atom[iatom] = 0.0; - } + memory->create(mass_by_atom, atom->natoms, "mdi/engine:mass_by_atom"); + memory->create(mass_by_atom_reduced, atom->natoms, "mdi/engine:mass_by_atom_reduced"); + for (int iatom = 0; iatom < atom->natoms; iatom++) { mass_by_atom[iatom] = 0.0; } // determine the atomic masses if (rmass) { - for (int iatom=0; iatom < nlocal; iatom++) { - mass_by_atom[ atom->tag[iatom] - 1 ] = rmass[iatom]; + for (int iatom = 0; iatom < nlocal; iatom++) { + mass_by_atom[atom->tag[iatom] - 1] = rmass[iatom]; } - } - else { - for (int iatom=0; iatom < nlocal; iatom++) { - mass_by_atom[ atom->tag[iatom] - 1 ] = mass[ type[iatom] ]; + } else { + for (int iatom = 0; iatom < nlocal; iatom++) { + mass_by_atom[atom->tag[iatom] - 1] = mass[type[iatom]]; } } @@ -754,9 +727,8 @@ void FixMDIEngine::send_masses(Error* error) // send the atomic masses to the driver if (master) { - ierr = MDI_Send((char*) mass_by_atom_reduced, atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send atom masses to driver"); + ierr = MDI_Send((char *) mass_by_atom_reduced, atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom masses to driver"); } memory->destroy(mass_by_atom); @@ -765,7 +737,7 @@ void FixMDIEngine::send_masses(Error* error) /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_forces(Error* error) +void FixMDIEngine::send_forces(Error *error) { // get conversion factor to atomic units double force_conv; @@ -774,7 +746,7 @@ void FixMDIEngine::send_forces(Error* error) double angstrom_to_bohr; MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); - force_conv=(kelvin_to_hartree/force->boltz)*(force->angstrom/angstrom_to_bohr); + force_conv = (kelvin_to_hartree / force->boltz) * (force->angstrom / angstrom_to_bohr); } else if (lmpunits == METAL) { double ev_to_hartree; double angstrom_to_bohr; @@ -789,41 +761,41 @@ void FixMDIEngine::send_forces(Error* error) int *mask = atom->mask; int nlocal = atom->nlocal; - int64_t ncoords = 3*atom->natoms; + int64_t ncoords = 3 * atom->natoms; - memory->create(forces,ncoords,"mdi/engine:forces"); - memory->create(forces_reduced,ncoords,"mdi/engine:forces_reduced"); - x_buf = new double[3*nlocal]; + memory->create(forces, ncoords, "mdi/engine:forces"); + memory->create(forces_reduced, ncoords, "mdi/engine:forces_reduced"); + x_buf = new double[3 * nlocal]; // zero the forces array - for (int iforce = 0; iforce < 3*atom->natoms; iforce++) forces[iforce] = 0.0; + for (int iforce = 0; iforce < 3 * atom->natoms; iforce++) forces[iforce] = 0.0; // if not at a node, calculate the forces - if ( strcmp(current_node, "@DEFAULT") == 0 ) { + if (strcmp(current_node, "@DEFAULT") == 0) { // certain fixes, such as shake, move the coordinates // to ensure that the coordinates do not change, store a copy double **x = atom->x; for (int i = 0; i < nlocal; i++) { - x_buf[3*i+0] = x[i][0]; - x_buf[3*i+1] = x[i][1]; - x_buf[3*i+2] = x[i][2]; + x_buf[3 * i + 0] = x[i][0]; + x_buf[3 * i + 1] = x[i][1]; + x_buf[3 * i + 2] = x[i][2]; } // calculate the forces - update->whichflag = 1; // 1 for dynamics + update->whichflag = 1; // 1 for dynamics update->nsteps = 1; lmp->init(); update->integrate->setup_minimal(1); - if ( strcmp(current_node, "@DEFAULT") == 0 ) { + if (strcmp(current_node, "@DEFAULT") == 0) { // restore the original set of coordinates double **x_new = atom->x; for (int i = 0; i < nlocal; i++) { - x_new[i][0] = x_buf[3*i+0]; - x_new[i][1] = x_buf[3*i+1]; - x_new[i][2] = x_buf[3*i+2]; + x_new[i][0] = x_buf[3 * i + 0]; + x_new[i][1] = x_buf[3 * i + 1]; + x_new[i][2] = x_buf[3 * i + 2]; } } } @@ -831,25 +803,23 @@ void FixMDIEngine::send_forces(Error* error) // pick local atoms from the buffer double **f = atom->f; for (int i = 0; i < nlocal; i++) { - forces[3*(atom->tag[i]-1)+0] = f[i][0]*force_conv; - forces[3*(atom->tag[i]-1)+1] = f[i][1]*force_conv; - forces[3*(atom->tag[i]-1)+2] = f[i][2]*force_conv; + forces[3 * (atom->tag[i] - 1) + 0] = f[i][0] * force_conv; + forces[3 * (atom->tag[i] - 1) + 1] = f[i][1] * force_conv; + forces[3 * (atom->tag[i] - 1) + 2] = f[i][2] * force_conv; } // reduce the forces onto rank 0 - MPI_Reduce(forces, forces_reduced, 3*atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); + MPI_Reduce(forces, forces_reduced, 3 * atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); // send the forces through MDI if (master) { - ierr = MDI_Send((char*) forces_reduced, 3*atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send atom forces to driver"); + ierr = MDI_Send((char *) forces_reduced, 3 * atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom forces to driver"); } memory->destroy(forces); memory->destroy(forces_reduced); - delete [] x_buf; - + delete[] x_buf; } /* ---------------------------------------------------------------------- */ @@ -858,7 +828,7 @@ void FixMDIEngine::send_forces(Error* error) // mode = 0: replace current forces with forces from driver // mode = 1: add forces from driver to current forces -void FixMDIEngine::receive_forces(Error* error, int mode) +void FixMDIEngine::receive_forces(Error *error, int mode) { // get conversion factor to atomic units double force_conv; @@ -867,7 +837,7 @@ void FixMDIEngine::receive_forces(Error* error, int mode) double angstrom_to_bohr; MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); - force_conv=(kelvin_to_hartree/force->boltz)*(force->angstrom/angstrom_to_bohr); + force_conv = (kelvin_to_hartree / force->boltz) * (force->angstrom / angstrom_to_bohr); } else if (lmpunits == METAL) { double ev_to_hartree; double angstrom_to_bohr; @@ -876,34 +846,32 @@ void FixMDIEngine::receive_forces(Error* error, int mode) force_conv = ev_to_hartree / angstrom_to_bohr; } - int64_t ncoords = 3*atom->natoms; + int64_t ncoords = 3 * atom->natoms; double *forces; - memory->create(forces,ncoords,"mdi/engine:forces"); + memory->create(forces, ncoords, "mdi/engine:forces"); if (master) { - ierr = MDI_Recv((char*) forces, 3*atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to receive atom forces to driver"); + ierr = MDI_Recv((char *) forces, 3 * atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to receive atom forces to driver"); } - MPI_Bcast(forces,3*atom->natoms,MPI_DOUBLE,0,world); + MPI_Bcast(forces, 3 * atom->natoms, MPI_DOUBLE, 0, world); // pick local atoms from the buffer double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; - if ( mode == 0 ) { // Replace + if (mode == 0) { // Replace for (int i = 0; i < nlocal; i++) { - f[i][0] = forces[3*(atom->tag[i]-1)+0]/force_conv; - f[i][1] = forces[3*(atom->tag[i]-1)+1]/force_conv; - f[i][2] = forces[3*(atom->tag[i]-1)+2]/force_conv; + f[i][0] = forces[3 * (atom->tag[i] - 1) + 0] / force_conv; + f[i][1] = forces[3 * (atom->tag[i] - 1) + 1] / force_conv; + f[i][2] = forces[3 * (atom->tag[i] - 1) + 2] / force_conv; } - } - else { + } else { for (int i = 0; i < nlocal; i++) { - f[i][0] += forces[3*(atom->tag[i]-1)+0]/force_conv; - f[i][1] += forces[3*(atom->tag[i]-1)+1]/force_conv; - f[i][2] += forces[3*(atom->tag[i]-1)+2]/force_conv; + f[i][0] += forces[3 * (atom->tag[i] - 1) + 0] / force_conv; + f[i][1] += forces[3 * (atom->tag[i] - 1) + 1] / force_conv; + f[i][2] += forces[3 * (atom->tag[i] - 1) + 2] / force_conv; } } @@ -912,7 +880,7 @@ void FixMDIEngine::receive_forces(Error* error, int mode) /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_cell(Error* error) +void FixMDIEngine::send_cell(Error *error) { double angstrom_to_bohr; MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); @@ -932,48 +900,38 @@ void FixMDIEngine::send_cell(Error* error) // convert the units to bohr double unit_conv = force->angstrom * angstrom_to_bohr; - for (int icell=0; icell < 9; icell++) { - celldata[icell] *= unit_conv; - } + for (int icell = 0; icell < 9; icell++) { celldata[icell] *= unit_conv; } if (master) { - ierr = MDI_Send((char*) celldata, 9, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send cell dimensions to driver"); + ierr = MDI_Send((char *) celldata, 9, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send cell dimensions to driver"); } } /* ---------------------------------------------------------------------- */ -void FixMDIEngine::receive_cell(Error* error) +void FixMDIEngine::receive_cell(Error *error) { double celldata[9]; // receive the new cell vector from the driver if (master) { - ierr = MDI_Recv((char*) celldata, 9, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send cell dimensions to driver"); + ierr = MDI_Recv((char *) celldata, 9, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send cell dimensions to driver"); } - MPI_Bcast(&celldata[0],9,MPI_DOUBLE,0,world); - + MPI_Bcast(&celldata[0], 9, MPI_DOUBLE, 0, world); double angstrom_to_bohr; MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); double unit_conv = force->angstrom * angstrom_to_bohr; - for (int icell=0; icell < 9; icell++) { - celldata[icell] /= unit_conv; - } + for (int icell = 0; icell < 9; icell++) { celldata[icell] /= unit_conv; } // ensure that the new cell vector is orthogonal double small = std::numeric_limits::min(); - if ( abs( celldata[1] ) > small or - abs( celldata[2] ) > small or - abs( celldata[3] ) > small or - abs( celldata[5] ) > small or - abs( celldata[6] ) > small or - abs( celldata[7] ) > small) { - error->all(FLERR,"MDI: LAMMPS currently only supports the >CELL command for orthogonal cell vectors"); + if (abs(celldata[1]) > small or abs(celldata[2]) > small or abs(celldata[3]) > small or + abs(celldata[5]) > small or abs(celldata[6]) > small or abs(celldata[7]) > small) { + error->all(FLERR, + "MDI: LAMMPS currently only supports the >CELL command for orthogonal cell vectors"); } // set the new LAMMPS cell dimensions @@ -990,7 +948,7 @@ void FixMDIEngine::receive_cell(Error* error) /* ---------------------------------------------------------------------- */ -void FixMDIEngine::send_celldispl(Error* error) +void FixMDIEngine::send_celldispl(Error *error) { double angstrom_to_bohr; MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); @@ -1004,29 +962,25 @@ void FixMDIEngine::send_celldispl(Error* error) // convert the units to bohr double unit_conv = force->angstrom * angstrom_to_bohr; - for (int icell=0; icell < 3; icell++) { - celldata[icell] *= unit_conv; - } + for (int icell = 0; icell < 3; icell++) { celldata[icell] *= unit_conv; } if (master) { - ierr = MDI_Send((char*) celldata, 3, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to send cell displacement to driver"); + ierr = MDI_Send((char *) celldata, 3, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send cell displacement to driver"); } } /* ---------------------------------------------------------------------- */ -void FixMDIEngine::receive_celldispl(Error* error) +void FixMDIEngine::receive_celldispl(Error *error) { // receive the cell displacement from the driver double celldata[3]; if (master) { - ierr = MDI_Recv((char*) celldata, 3, MDI_DOUBLE, driver_socket); - if (ierr != 0) - error->all(FLERR,"MDI: Unable to receive cell displacement from driver"); + ierr = MDI_Recv((char *) celldata, 3, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to receive cell displacement from driver"); } - MPI_Bcast(&celldata[0],3,MPI_DOUBLE,0,world); + MPI_Bcast(&celldata[0], 3, MPI_DOUBLE, 0, world); double angstrom_to_bohr; MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); diff --git a/src/USER-MDI/fix_mdi_engine.h b/src/USER-MDI/fix_mdi_engine.h index eede97b033..ba5bb1ac40 100644 --- a/src/USER-MDI/fix_mdi_engine.h +++ b/src/USER-MDI/fix_mdi_engine.h @@ -11,11 +11,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ - #ifdef FIX_CLASS - -FixStyle(mdi/engine,FixMDIEngine) - +// clang-format off +FixStyle(mdi/engine, FixMDIEngine); +// clang-format on #else #ifndef LMP_FIX_MDI_ENGINE_H @@ -42,12 +41,12 @@ class FixMDIEngine : public Fix { void min_setup(int); void post_integrate(); void post_force(int); - void min_pre_force(int); //@COORDS - void min_post_force(int); //@FORCES + void min_pre_force(int); //@COORDS + void min_post_force(int); //@FORCES - double *add_force; // stores forces added using +FORCE command - double potential_energy; // stores potential energy - double kinetic_energy; // stores kinetic energy + double *add_force; // stores forces added using +FORCE command + double potential_energy; // stores potential energy + double kinetic_energy; // stores kinetic energy // current command @@ -57,23 +56,23 @@ class FixMDIEngine : public Fix { void exchange_forces(); private: - int lmpunits; // REAL or METAL + int lmpunits; // REAL or METAL int master, ierr; int driver_socket; - int most_recent_init; // which MDI init command was most recently received? - // 0 - none - // 1 - MD - // 2 - OPTG + int most_recent_init; // which MDI init command was most recently received? + // 0 - none + // 1 - MD + // 2 - OPTG bool exit_flag; bool local_exit_flag; char *current_node; - char *target_node; // is the code supposed to advance to a particular node? - // 0 - none - // 1 - @COORDS (before pre-force calculation) - // 2 - @PRE-FORCES (before final force calculation) - // 3 - @FORCES (before time integration) - // -1 - after MD_INIT command - // -2 - after MD_INIT command followed by @PRE-FORCES (actually @INIT_OPTG?) + char *target_node; // is the code supposed to advance to a particular node? + // 0 - none + // 1 - @COORDS (before pre-force calculation) + // 2 - @PRE-FORCES (before final force calculation) + // 3 - @FORCES (before time integration) + // -1 - after MD_INIT command + // -2 - after MD_INIT command followed by @PRE-FORCES (actually @INIT_OPTG?) // command to be executed at the target node @@ -103,7 +102,7 @@ class FixMDIEngine : public Fix { void receive_celldispl(Error *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp index 5cedfb65aa..1225a6b400 100644 --- a/src/USER-MDI/mdi_engine.cpp +++ b/src/USER-MDI/mdi_engine.cpp @@ -31,8 +31,8 @@ #include "update.h" #include "verlet.h" -#include #include +#include using namespace LAMMPS_NS; @@ -188,17 +188,15 @@ void MDIEngine::command(int narg, char **arg) // identify the mdi_engine fix ifix = modify->find_fix_by_style("mdi/engine"); - mdi_fix = static_cast(modify->fix[ifix]); + mdi_fix = static_cast(modify->fix[ifix]); // check that LAMMPS is setup as a compatible MDI engine - if (narg > 0) error->all(FLERR,"Illegal mdi/engine command"); + if (narg > 0) error->all(FLERR, "Illegal mdi/engine command"); - if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use mdi/engine without atom IDs"); + if (atom->tag_enable == 0) error->all(FLERR, "Cannot use mdi/engine without atom IDs"); - if (atom->tag_consecutive() == 0) - error->all(FLERR,"mdi/engine requires consecutive atom IDs"); + if (atom->tag_consecutive() == 0) error->all(FLERR, "mdi/engine requires consecutive atom IDs"); // endless engine loop, responding to driver commands @@ -213,21 +211,22 @@ void MDIEngine::command(int narg, char **arg) // MDI commands for dynamics or minimization - if (strcmp(command,"@INIT_MD") == 0 ) { + if (strcmp(command, "@INIT_MD") == 0) { command = mdi_md(); - if (strcmp(command,"EXIT")) break; + if (strcmp(command, "EXIT")) break; - } else if (strcmp(command,"@INIT_OPTG") == 0 ) { + } else if (strcmp(command, "@INIT_OPTG") == 0) { command = mdi_optg(); - if (strcmp(command,"EXIT")) break; + if (strcmp(command, "EXIT")) break; - } else if (strcmp(command,"EXIT") == 0) { + } else if (strcmp(command, "EXIT") == 0) { break; } else error->all(FLERR, fmt::format("MDI node exited with " - "invalid command: {}",command)); + "invalid command: {}", + command)); } // remove mdi/engine fix that mdi/engine instantiated @@ -256,11 +255,10 @@ char *MDIEngine::mdi_md() // engine is now at @INIT_MD node - char *command = NULL; + char *command = nullptr; command = mdi_fix->engine_mode("@INIT_MD"); - if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) - return command; + if (strcmp(command, "@DEFAULT") == 0 || strcmp(command, "EXIT") == 0) return command; // setup the MD simulation @@ -268,8 +266,7 @@ char *MDIEngine::mdi_md() command = mdi_fix->engine_mode("@FORCES"); - if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) - return command; + if (strcmp(command, "@DEFAULT") == 0 || strcmp(command, "EXIT") == 0) return command; // run MD one step at a time @@ -289,11 +286,10 @@ char *MDIEngine::mdi_md() command = mdi_fix->command; - if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) - return command; + if (strcmp(command, "@DEFAULT") == 0 || strcmp(command, "EXIT") == 0) return command; } - return NULL; + return nullptr; } /* ---------------------------------------------------------------------- @@ -322,11 +318,10 @@ char *MDIEngine::mdi_optg() // engine is now at @INIT_OPTG node - char *command = NULL; + char *command = nullptr; command = mdi_fix->engine_mode("@INIT_OPTG"); - if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) - return command; + if (strcmp(command, "@DEFAULT") == 0 || strcmp(command, "EXIT") == 0) return command; // setup the minimization @@ -336,8 +331,7 @@ char *MDIEngine::mdi_optg() command = mdi_fix->command; - if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) - return command; + if (strcmp(command, "@DEFAULT") == 0 || strcmp(command, "EXIT") == 0) return command; // Start a minimization, which is configured to run (essentially) // infinite steps. When the driver sends the EXIT command, @@ -350,11 +344,11 @@ char *MDIEngine::mdi_optg() command = mdi_fix->command; - if (strcmp(command,"@DEFAULT") == 0 || strcmp(command,"EXIT") == 0) - return command; + if (strcmp(command, "@DEFAULT") == 0 || strcmp(command, "EXIT") == 0) return command; error->all(FLERR, fmt::format("MDI reached end of OPTG simulation " - "with invalid command: {}",command)); - return NULL; + "with invalid command: {}", + command)); + return nullptr; } diff --git a/src/USER-MDI/mdi_engine.h b/src/USER-MDI/mdi_engine.h index 370e1070a6..b9b71fc06d 100644 --- a/src/USER-MDI/mdi_engine.h +++ b/src/USER-MDI/mdi_engine.h @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS - -CommandStyle(mdi/engine,MDIEngine) - +// clang-format off +CommandStyle(mdi/engine, MDIEngine); +// clang-format on #else #ifndef LMP_MDI_ENGINE_H @@ -30,14 +30,14 @@ class MDIEngine : public Command { virtual ~MDIEngine() {} void command(int, char **); -private: + private: class FixMDIEngine *mdi_fix; char *mdi_md(); char *mdi_optg(); }; -} +} // namespace LAMMPS_NS #endif #endif From 44ed6f1896f39e98cd12cc02a13b180b5128ea2e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 14:21:23 -0400 Subject: [PATCH 061/125] don't use provided communicator when LAMMPS was compiled with STUBS --- src/USER-MDI/library_mdi.cpp | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/USER-MDI/library_mdi.cpp b/src/USER-MDI/library_mdi.cpp index ce7e38754e..6b90da91ff 100644 --- a/src/USER-MDI/library_mdi.cpp +++ b/src/USER-MDI/library_mdi.cpp @@ -82,7 +82,11 @@ int MDI_Plugin_init_lammps() if (!found_filename) MPI_Abort(MPI_COMM_WORLD, 1); // create and run a LAMMPS instance - auto lmp = lammps_open(mdi_argc, mdi_argv, mpi_world_comm, NULL); + void *lmp = nullptr; + if (lammps_config_has_mpi_support() > 0) + lmp = lammps_open(mdi_argc, mdi_argv, mpi_world_comm, nullptr); + else + lmp = lammps_open_no_mpi(mdi_argc, mdi_argv, nullptr); lammps_file(lmp, filename); lammps_close(lmp); From 242949100af4c8dbe7079ca4fd772d68e34ec26a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 15:01:42 -0400 Subject: [PATCH 062/125] describe use of clang-format when submitting contributions --- doc/src/Modify_contribute.rst | 73 ++++++++++++++++++++++++----------- 1 file changed, 51 insertions(+), 22 deletions(-) diff --git a/doc/src/Modify_contribute.rst b/doc/src/Modify_contribute.rst index 4998712a3d..875212be4e 100644 --- a/doc/src/Modify_contribute.rst +++ b/doc/src/Modify_contribute.rst @@ -10,15 +10,15 @@ Tutorial ` for a demonstration on how to do that. An alternative is to contact the LAMMPS developers or the indicated developer of a package or feature directly and send in your contribution via e-mail, but that can add a significant delay on getting your -contribution included, depending on how busy the developer is you -contact, how complex a task it would be to integrate that code, and how +contribution included, depending on how busy the respective developer +is, how complex a task it would be to integrate that code, and how many - if any - changes are required before the code can be included. For any larger modifications or programming project, you are encouraged -to contact the LAMMPS developers ahead of time, in order to discuss -implementation strategies and coding guidelines, that will make it -easier to integrate your contribution and result in less work for -everybody involved. You are also encouraged to search through the list +to contact the LAMMPS developers ahead of time in order to discuss +implementation strategies and coding guidelines. That will make it +easier to integrate your contribution and results in less work for +everybody involved. You are also encouraged to search through the list of `open issues on GitHub `_ and submit a new issue for a planned feature, so you would not duplicate the work of others (and possibly get scooped by them) or have your work @@ -34,18 +34,19 @@ installing, or using LAMMPS. Please contact the `lammps-users mailing list `_ for those purposes instead. How quickly your contribution will be integrated depends largely on how -much effort it will cause to integrate and test it, how much it requires -changes to the core codebase, and of how much interest it is to the -larger LAMMPS community. Please see below for a checklist of typical -requirements. Once you have prepared everything, see the :doc:`LAMMPS GitHub -Tutorial ` page for instructions on -how to submit your changes or new files through a GitHub pull -request. If you prefer to submit patches or full files, you should first -make certain, that your code works correctly with the latest patch-level -version of LAMMPS and contains all bug fixes from it. Then create a -gzipped tar file of all changed or added files or a corresponding patch -file using 'diff -u' or 'diff -c' and compress it with gzip. Please only -use gzip compression, as this works well on all platforms. +much effort it will cause to integrate and test it, how many and what +kind of changes it requires to the core codebase, and of how much +interest it is to the larger LAMMPS community. Please see below for a +checklist of typical requirements. Once you have prepared everything, +see the :doc:`LAMMPS GitHub Tutorial ` page for +instructions on how to submit your changes or new files through a GitHub +pull request. If you prefer to submit patches or full files, you should +first make certain, that your code works correctly with the latest +patch-level version of LAMMPS and contains all bug fixes from it. Then +create a gzipped tar file of all changed or added files or a +corresponding patch file using 'diff -u' or 'diff -c' and compress it +with gzip. Please only use gzip compression, as this works well and is +available on all platforms. If the new features/files are broadly useful we may add them as core files to LAMMPS or as part of a :doc:`standard package `. Else we will add them as a @@ -57,9 +58,12 @@ added to the LAMMPS distribution. All the standard and user packages are listed and described on the :doc:`Packages details ` doc page. Note that by providing us files to release, you are agreeing to make -them open-source, i.e. we can release them under the terms of the GPL, -used as a license for the rest of LAMMPS. See the :doc:`LAMMPS license -` doc page for details. +them open-source, i.e. we can release them under the terms of the GPL +(version 2), used as a license for the rest of LAMMPS. And as part of +a LGPL (version 2.1) distribution that we make available to developers +on request only and with files that are authorized for that kind of +distribution removed (e.g. interface to FFTW). See the +:doc:`LAMMPS license ` doc page for details. With user packages and files, all we are really providing (aside from the fame and fortune that accompanies having your name in the source @@ -112,7 +116,7 @@ packages in the src directory for examples. If you are uncertain, please ask. your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per - level, **no tabs**\ , no lines over 80 characters. I/O is done via + level, **no tabs**\ , no lines over 100 characters. I/O is done via the C-style stdio library (mixing of stdio and iostreams is generally discouraged), class header files should not import any system headers outside of , STL containers should be avoided in headers, @@ -131,6 +135,31 @@ packages in the src directory for examples. If you are uncertain, please ask. LAMMPS source files, including the use of the error class for error and warning messages. +* To simplify reformatting contributed code in a way that is compatible + with the LAMMPS formatting styles, you can use clang-format (version 8 + or later). The LAMMPS distribution includes a suitable ``.clang-format`` + file which will be applied if you run ``clang-format -i some_file.cpp`` + on your files inside the LAMMPS src tree. Please only reformat files + that you have contributed. For header files containing a + ``SomeStyle(keyword, ClassName)`` macros it is required to have this + macro embedded with a pair of ``// clang-format off``, ``// clang-format on`` + commends and the line must be terminated with a semi-colon (;). + Example: + + .. code-block:: c++ + + #ifdef COMMAND_CLASS + // clang-format off + CommandStyle(run,Run); + // clang-format on + #else + + #ifndef LMP_RUN_H + [...] + + You may also use ``// clang-format on/off`` throughout your file + to protect sections of the file from being reformatted. + * If you want your contribution to be added as a user-contributed feature, and it's a single file (actually a \*.cpp and \*.h file) it can rapidly be added to the USER-MISC directory. Send us the one-line From 6b275e283c12d7b69b1cd9622c0cc84f1767e9e8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 May 2021 17:14:35 -0400 Subject: [PATCH 063/125] step version number for the next patch release --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index c10950643d..11438ac5c3 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "8 April 2021" "2021-04-08" +.TH LAMMPS "14 May 2021" "2021-05-14" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/src/version.h b/src/version.h index d7839fcbfe..39344fdf55 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "8 Apr 2021" +#define LAMMPS_VERSION "14 May 2021" From 465cd52707c294e9a5ce0c57f4a284a6e1af2b6a Mon Sep 17 00:00:00 2001 From: taylor-a-barnes Date: Thu, 13 May 2021 17:16:07 -0400 Subject: [PATCH 064/125] Fix MDI calls in fix_mdi_engine.cpp --- src/USER-MDI/fix_mdi_engine.cpp | 128 ++++++++++---------------------- 1 file changed, 40 insertions(+), 88 deletions(-) diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index bb243a4b3c..502fddc002 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -227,35 +227,19 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm) // respond to any driver command - // send calculation status to the driver; - // STATUS is not part of the MDI Standard, - // and is included here for i-PI compatibility - - if (strcmp(command, "STATUS") == 0) { - if (master) { - ierr = MDI_Send_command("READY", mdicomm); - if (ierr != 0) error->all(FLERR, "MDI: Unable to return status to driver"); - } - - } else if (strcmp(command, ">NATOMS") == 0) { - if (master) { - ierr = MDI_Recv((char *) &atom->natoms, 1, MDI_INT, mdicomm); - if (ierr != 0) error->all(FLERR, "MDI: Unable to receive number of atoms from driver"); - } + if (strcmp(command, ">NATOMS") == 0) { + ierr = MDI_Recv((char *) &atom->natoms, 1, MDI_INT, mdicomm); + if (ierr != 0) error->all(FLERR, "MDI: Unable to receive number of atoms from driver"); MPI_Bcast(&atom->natoms, 1, MPI_INT, 0, world); } else if (strcmp(command, "natoms; - ierr = MDI_Send((char *) &mdi_natoms, 1, MDI_INT64_T, mdicomm); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send number of atoms to driver"); - } + int64_t mdi_natoms = atom->natoms; + ierr = MDI_Send((char *) &mdi_natoms, 1, MDI_INT64_T, mdicomm); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send number of atoms to driver"); } else if (strcmp(command, "ntypes, 1, MDI_INT, mdicomm); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send number of atom types to driver"); - } + ierr = MDI_Send((char *) &atom->ntypes, 1, MDI_INT, mdicomm); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send number of atom types to driver"); } else if (strcmp(command, "all(FLERR, "MDI: Unable to send node to driver"); - } + ierr = MDI_Send(current_node, MDI_NAME_LENGTH, MDI_CHAR, mdicomm); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send node to driver"); } else if (strcmp(command, "natoms]; - if (master) { - ierr = MDI_Recv((char *) buffer, 3 * atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to receive coordinates from driver"); - } + ierr = MDI_Recv((char *) buffer, 3 * atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to receive coordinates from driver"); MPI_Bcast(buffer, 3 * atom->natoms, MPI_DOUBLE, 0, world); // pick local atoms from the buffer @@ -530,10 +510,8 @@ void FixMDIEngine::send_coordinates(Error *error) MPI_Reduce(coords, coords_reduced, 3 * atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); - if (master) { - ierr = MDI_Send((char *) coords_reduced, 3 * atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send coordinates to driver"); - } + ierr = MDI_Send((char *) coords_reduced, 3 * atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send coordinates to driver"); memory->destroy(coords); memory->destroy(coords_reduced); @@ -562,10 +540,8 @@ void FixMDIEngine::send_charges(Error *error) MPI_Reduce(charges, charges_reduced, atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); - if (master) { - ierr = MDI_Send((char *) charges_reduced, atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send charges to driver"); - } + ierr = MDI_Send((char *) charges_reduced, atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send charges to driver"); memory->destroy(charges); memory->destroy(charges_reduced); @@ -600,10 +576,8 @@ void FixMDIEngine::send_energy(Error *error) kinetic_energy *= energy_conv; total_energy = potential_energy + kinetic_energy; - if (master) { - ierr = MDI_Send((char *) send_energy, 1, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send potential energy to driver"); - } + ierr = MDI_Send((char *) send_energy, 1, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send potential energy to driver"); } /* ---------------------------------------------------------------------- */ @@ -628,10 +602,8 @@ void FixMDIEngine::send_pe(Error *error) // convert the energy to atomic units potential_energy *= energy_conv; - if (master) { - ierr = MDI_Send((char *) send_energy, 1, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send potential energy to driver"); - } + ierr = MDI_Send((char *) send_energy, 1, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send potential energy to driver"); } /* ---------------------------------------------------------------------- */ @@ -656,10 +628,8 @@ void FixMDIEngine::send_ke(Error *error) // convert the energy to atomic units kinetic_energy *= energy_conv; - if (master) { - ierr = MDI_Send((char *) send_energy, 1, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send potential energy to driver"); - } + ierr = MDI_Send((char *) send_energy, 1, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send potential energy to driver"); } /* ---------------------------------------------------------------------- */ @@ -668,10 +638,8 @@ void FixMDIEngine::send_types(Error *error) { int *const type = atom->type; - if (master) { - ierr = MDI_Send((char *) type, atom->natoms, MDI_INT, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom types to driver"); - } + ierr = MDI_Send((char *) type, atom->natoms, MDI_INT, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom types to driver"); } /* ---------------------------------------------------------------------- */ @@ -687,10 +655,8 @@ void FixMDIEngine::send_labels(Error *error) strncpy(&labels[iatom * MDI_LABEL_LENGTH], label.c_str(), label_len); } - if (master) { - ierr = MDI_Send(labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom types to driver"); - } + ierr = MDI_Send(labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom types to driver"); delete[] labels; } @@ -726,10 +692,8 @@ void FixMDIEngine::send_masses(Error *error) // send the atomic masses to the driver - if (master) { - ierr = MDI_Send((char *) mass_by_atom_reduced, atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom masses to driver"); - } + ierr = MDI_Send((char *) mass_by_atom_reduced, atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom masses to driver"); memory->destroy(mass_by_atom); memory->destroy(mass_by_atom_reduced); @@ -812,10 +776,8 @@ void FixMDIEngine::send_forces(Error *error) MPI_Reduce(forces, forces_reduced, 3 * atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world); // send the forces through MDI - if (master) { - ierr = MDI_Send((char *) forces_reduced, 3 * atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom forces to driver"); - } + ierr = MDI_Send((char *) forces_reduced, 3 * atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send atom forces to driver"); memory->destroy(forces); memory->destroy(forces_reduced); @@ -850,10 +812,8 @@ void FixMDIEngine::receive_forces(Error *error, int mode) double *forces; memory->create(forces, ncoords, "mdi/engine:forces"); - if (master) { - ierr = MDI_Recv((char *) forces, 3 * atom->natoms, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to receive atom forces to driver"); - } + ierr = MDI_Recv((char *) forces, 3 * atom->natoms, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to receive atom forces to driver"); MPI_Bcast(forces, 3 * atom->natoms, MPI_DOUBLE, 0, world); // pick local atoms from the buffer @@ -902,10 +862,8 @@ void FixMDIEngine::send_cell(Error *error) double unit_conv = force->angstrom * angstrom_to_bohr; for (int icell = 0; icell < 9; icell++) { celldata[icell] *= unit_conv; } - if (master) { - ierr = MDI_Send((char *) celldata, 9, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send cell dimensions to driver"); - } + ierr = MDI_Send((char *) celldata, 9, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send cell dimensions to driver"); } /* ---------------------------------------------------------------------- */ @@ -915,10 +873,8 @@ void FixMDIEngine::receive_cell(Error *error) double celldata[9]; // receive the new cell vector from the driver - if (master) { - ierr = MDI_Recv((char *) celldata, 9, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send cell dimensions to driver"); - } + ierr = MDI_Recv((char *) celldata, 9, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send cell dimensions to driver"); MPI_Bcast(&celldata[0], 9, MPI_DOUBLE, 0, world); double angstrom_to_bohr; @@ -964,10 +920,8 @@ void FixMDIEngine::send_celldispl(Error *error) double unit_conv = force->angstrom * angstrom_to_bohr; for (int icell = 0; icell < 3; icell++) { celldata[icell] *= unit_conv; } - if (master) { - ierr = MDI_Send((char *) celldata, 3, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to send cell displacement to driver"); - } + ierr = MDI_Send((char *) celldata, 3, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to send cell displacement to driver"); } /* ---------------------------------------------------------------------- */ @@ -976,10 +930,8 @@ void FixMDIEngine::receive_celldispl(Error *error) { // receive the cell displacement from the driver double celldata[3]; - if (master) { - ierr = MDI_Recv((char *) celldata, 3, MDI_DOUBLE, driver_socket); - if (ierr != 0) error->all(FLERR, "MDI: Unable to receive cell displacement from driver"); - } + ierr = MDI_Recv((char *) celldata, 3, MDI_DOUBLE, driver_socket); + if (ierr != 0) error->all(FLERR, "MDI: Unable to receive cell displacement from driver"); MPI_Bcast(&celldata[0], 3, MPI_DOUBLE, 0, world); double angstrom_to_bohr; From 70ce971d4aa2b1312df2667c5ffb42eae922216a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 May 2021 08:39:47 -0400 Subject: [PATCH 065/125] address some warnings from coverity scan --- src/USER-BROWNIAN/fix_brownian_asphere.cpp | 4 ++-- src/USER-BROWNIAN/fix_brownian_base.cpp | 3 ++- src/USER-BROWNIAN/fix_propel_self.cpp | 3 ++- src/USER-REACTION/fix_bond_react.cpp | 1 + 4 files changed, 7 insertions(+), 4 deletions(-) diff --git a/src/USER-BROWNIAN/fix_brownian_asphere.cpp b/src/USER-BROWNIAN/fix_brownian_asphere.cpp index e7b6eb2728..f7d39c4792 100644 --- a/src/USER-BROWNIAN/fix_brownian_asphere.cpp +++ b/src/USER-BROWNIAN/fix_brownian_asphere.cpp @@ -38,8 +38,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixBrownianAsphere::FixBrownianAsphere(LAMMPS *lmp, int narg, char **arg) : - FixBrownianBase(lmp, narg, arg) +FixBrownianAsphere::FixBrownianAsphere(LAMMPS *lmp, int narg, char **arg) + : FixBrownianBase(lmp, narg, arg), avec(nullptr) { if (!gamma_t_eigen_flag || !gamma_r_eigen_flag) { error->all(FLERR, "Illegal fix brownian command."); diff --git a/src/USER-BROWNIAN/fix_brownian_base.cpp b/src/USER-BROWNIAN/fix_brownian_base.cpp index 93990681bd..2e6a3dff46 100644 --- a/src/USER-BROWNIAN/fix_brownian_base.cpp +++ b/src/USER-BROWNIAN/fix_brownian_base.cpp @@ -46,6 +46,7 @@ FixBrownianBase::FixBrownianBase(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, n gamma_t_flag = gamma_r_flag = 0; gamma_t_eigen_flag = gamma_r_eigen_flag = 0; dipole_flag = 0; + g2 = 0.0; if (narg < 5) error->all(FLERR, "Illegal fix brownian command."); @@ -201,7 +202,7 @@ void FixBrownianBase::init() g1 = force->ftm2v; if (noise_flag == 0) { - g2 = 0; + g2 = 0.0; } else if (gaussian_noise_flag == 1) { g2 = sqrt(2 * force->boltz * temp / dt / force->mvv2e); } else { diff --git a/src/USER-BROWNIAN/fix_propel_self.cpp b/src/USER-BROWNIAN/fix_propel_self.cpp index 9adb49d039..f7cc0bc2be 100644 --- a/src/USER-BROWNIAN/fix_propel_self.cpp +++ b/src/USER-BROWNIAN/fix_propel_self.cpp @@ -42,7 +42,8 @@ enum { DIPOLE, VELOCITY, QUAT }; /* ---------------------------------------------------------------------- */ -FixPropelSelf::FixPropelSelf(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixPropelSelf::FixPropelSelf(LAMMPS *lmp, int narg, char **arg) + : Fix(lmp, narg, arg), avec(nullptr) { virial_global_flag = virial_peratom_flag = 1; diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 14191cb10d..fc6c8cce23 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -2212,6 +2212,7 @@ double FixBondReact::rxnfunction(std::string rxnfunc, std::string varid, if (rxnfunc == "rxnsum") return sumvvec; if (rxnfunc == "rxnave") return sumvvec/nsum; + return 0.0; } /* ---------------------------------------------------------------------- From 7b4fdb92df08cb57790d76ea4458678fb1cc4a56 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Fri, 14 May 2021 09:36:13 -0600 Subject: [PATCH 066/125] Use only copymode in Kokkos pair_styles --- src/KOKKOS/pair_buck_coul_cut_kokkos.cpp | 22 ++----- src/KOKKOS/pair_buck_coul_cut_kokkos.h | 2 - src/KOKKOS/pair_buck_coul_long_kokkos.cpp | 47 +++------------ src/KOKKOS/pair_buck_coul_long_kokkos.h | 3 - src/KOKKOS/pair_buck_kokkos.cpp | 11 ++-- src/KOKKOS/pair_buck_kokkos.h | 2 - src/KOKKOS/pair_coul_cut_kokkos.cpp | 17 ++---- src/KOKKOS/pair_coul_cut_kokkos.h | 2 - src/KOKKOS/pair_coul_debye_kokkos.cpp | 20 ++----- src/KOKKOS/pair_coul_debye_kokkos.h | 2 - src/KOKKOS/pair_coul_long_kokkos.cpp | 39 +++--------- src/KOKKOS/pair_coul_long_kokkos.h | 4 -- src/KOKKOS/pair_eam_alloy_kokkos.h | 2 - src/KOKKOS/pair_eam_fs_kokkos.h | 2 - src/KOKKOS/pair_eam_kokkos.h | 2 - src/KOKKOS/pair_kokkos.h | 4 +- ..._lj_charmm_coul_charmm_implicit_kokkos.cpp | 58 ++++-------------- ...ir_lj_charmm_coul_charmm_implicit_kokkos.h | 2 - .../pair_lj_charmm_coul_charmm_kokkos.cpp | 58 ++++-------------- .../pair_lj_charmm_coul_charmm_kokkos.h | 4 -- .../pair_lj_charmm_coul_long_kokkos.cpp | 60 ++++--------------- src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h | 4 -- src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp | 29 +++------ src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h | 2 - .../pair_lj_class2_coul_long_kokkos.cpp | 43 +++++-------- src/KOKKOS/pair_lj_class2_coul_long_kokkos.h | 3 - src/KOKKOS/pair_lj_class2_kokkos.cpp | 20 ++----- src/KOKKOS/pair_lj_class2_kokkos.h | 2 - src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp | 28 +++------ src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h | 2 - src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp | 30 +++------- src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h | 2 - src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp | 44 ++++---------- src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h | 4 -- src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp | 45 ++++---------- src/KOKKOS/pair_lj_cut_coul_long_kokkos.h | 3 - src/KOKKOS/pair_lj_cut_kokkos.cpp | 22 ++----- src/KOKKOS/pair_lj_cut_kokkos.h | 2 - src/KOKKOS/pair_lj_expand_kokkos.cpp | 23 ++----- src/KOKKOS/pair_lj_expand_kokkos.h | 2 - .../pair_lj_gromacs_coul_gromacs_kokkos.cpp | 48 +++------------ .../pair_lj_gromacs_coul_gromacs_kokkos.h | 4 -- src/KOKKOS/pair_lj_gromacs_kokkos.cpp | 30 ++-------- src/KOKKOS/pair_lj_gromacs_kokkos.h | 2 - src/KOKKOS/pair_lj_sdk_kokkos.cpp | 20 ++----- src/KOKKOS/pair_lj_sdk_kokkos.h | 2 - src/KOKKOS/pair_morse_kokkos.cpp | 20 +------ src/KOKKOS/pair_morse_kokkos.h | 2 - src/KOKKOS/pair_reaxc_kokkos.h | 1 - src/KOKKOS/pair_table_kokkos.cpp | 12 +--- src/KOKKOS/pair_table_kokkos.h | 1 - src/KOKKOS/pair_table_rx_kokkos.cpp | 10 ---- src/KOKKOS/pair_table_rx_kokkos.h | 1 - src/KOKKOS/pair_tersoff_kokkos.h | 2 - src/KOKKOS/pair_tersoff_mod_kokkos.h | 2 - src/KOKKOS/pair_tersoff_zbl_kokkos.h | 2 - src/KOKKOS/pair_yukawa_kokkos.cpp | 20 +------ src/KOKKOS/pair_yukawa_kokkos.h | 2 - src/KOKKOS/pair_zbl_kokkos.cpp | 16 ----- src/KOKKOS/pair_zbl_kokkos.h | 1 - 60 files changed, 172 insertions(+), 699 deletions(-) diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index 975c191c3d..5ca92337ea 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -49,10 +49,6 @@ PairBuckCoulCutKokkos::PairBuckCoulCutKokkos(LAMMPS *lmp):PairBuckCo execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = nullptr; - } /* ---------------------------------------------------------------------- */ @@ -60,23 +56,15 @@ PairBuckCoulCutKokkos::PairBuckCoulCutKokkos(LAMMPS *lmp):PairBuckCo template PairBuckCoulCutKokkos::~PairBuckCoulCutKokkos() { + if (copymode) return; - if (!copymode) { + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - k_cut_ljsq = DAT::tdual_ffloat_2d(); - k_cut_coulsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - memory->sfree(cut_ljsq); - memory->sfree(cut_coulsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = nullptr; + memoryKK->destroy_kokkos(k_cutsq,cutsq); + memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); + memoryKK->destroy_kokkos(k_cut_coulsq,cut_coulsq); } - } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h index 683cb37310..962f39559e 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h @@ -53,8 +53,6 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut { }; protected: - void cleanup_copy() {} - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index 2812abb026..c51f77b8f8 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -56,10 +56,6 @@ PairBuckCoulLongKokkos::PairBuckCoulLongKokkos(LAMMPS *lmp):PairBuck execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = 0.0; - } /* ---------------------------------------------------------------------- */ @@ -67,37 +63,18 @@ PairBuckCoulLongKokkos::PairBuckCoulLongKokkos(LAMMPS *lmp):PairBuck template PairBuckCoulLongKokkos::~PairBuckCoulLongKokkos() { - if (!copymode) { + if (copymode) return; + + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - k_cut_ljsq = DAT::tdual_ffloat_2d(); - k_cut_coulsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - memory->sfree(cut_ljsq); - //memory->sfree(cut_coulsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; - cut_ljsq = nullptr; - //cut_coulsq = nullptr; + memoryKK->destroy_kokkos(k_cutsq,cutsq); + memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); } } /* ---------------------------------------------------------------------- */ -template -void PairBuckCoulLongKokkos::cleanup_copy() { - allocated = 0; - cutsq = nullptr; - cut_ljsq = nullptr; - eatom = nullptr; - vatom = nullptr; - ftable = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairBuckCoulLongKokkos::compute(int eflag_in, int vflag_in) { @@ -124,7 +101,6 @@ void PairBuckCoulLongKokkos::compute(int eflag_in, int vflag_in) atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); k_cut_ljsq.template sync(); - k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -313,8 +289,8 @@ void PairBuckCoulLongKokkos::allocate() memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq"); d_cut_ljsq = k_cut_ljsq.template view(); - memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); - d_cut_coulsq = k_cut_coulsq.template view(); + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairBuckCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -486,7 +462,6 @@ double PairBuckCoulLongKokkos::init_one(int i, int j) { double cutone = PairBuckCoulLong::init_one(i,j); double cut_ljsqm = cut_ljsq[i][j]; - double cut_coulsqm = cut_coulsq; k_params.h_view(i,j).a = a[i][j]; k_params.h_view(i,j).c = c[i][j]; @@ -495,29 +470,25 @@ double PairBuckCoulLongKokkos::init_one(int i, int j) k_params.h_view(i,j).buck2 = buck2[i][j]; k_params.h_view(i,j).offset = offset[i][j]; k_params.h_view(i,j).cut_ljsq = cut_ljsqm; - k_params.h_view(i,j).cut_coulsq = cut_coulsqm; + k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(j,i) = k_params.h_view(i,j); if (i(); k_cut_ljsq.h_view(i,j) = cut_ljsqm; k_cut_ljsq.template modify(); - k_cut_coulsq.h_view(i,j) = cut_coulsqm; - k_cut_coulsq.template modify(); k_params.template modify(); return cutone; - } - namespace LAMMPS_NS { template class PairBuckCoulLongKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h index c383a64081..f1f088894f 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h @@ -54,8 +54,6 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, @@ -102,7 +100,6 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong { typename AT::t_ffloat_2d d_cutsq; typename AT::tdual_ffloat_2d k_cut_ljsq; typename AT::t_ffloat_2d d_cut_ljsq; - typename AT::tdual_ffloat_2d k_cut_coulsq; typename AT::t_ffloat_2d d_cut_coulsq; typename AT::t_ffloat_1d_randomread diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index b51bde119c..0045f2bed4 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -47,7 +47,6 @@ PairBuckKokkos::PairBuckKokkos(LAMMPS *lmp) : PairBuck(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; } /* ---------------------------------------------------------------------- */ @@ -55,14 +54,12 @@ PairBuckKokkos::PairBuckKokkos(LAMMPS *lmp) : PairBuck(lmp) template PairBuckKokkos::~PairBuckKokkos() { - if (!copymode) { + if (copymode) return; + + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h index 8bd8fc9ffe..3257b05582 100644 --- a/src/KOKKOS/pair_buck_kokkos.h +++ b/src/KOKKOS/pair_buck_kokkos.h @@ -52,8 +52,6 @@ class PairBuckKokkos : public PairBuck { }; protected: - void cleanup_copy() {} - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index 2dcd8a5532..407c1a1645 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -38,7 +38,6 @@ PairCoulCutKokkos::PairCoulCutKokkos(LAMMPS *lmp) : PairCoulCut(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; } /* ---------------------------------------------------------------------- */ @@ -46,25 +45,17 @@ PairCoulCutKokkos::PairCoulCutKokkos(LAMMPS *lmp) : PairCoulCut(lmp) template PairCoulCutKokkos::~PairCoulCutKokkos() { + if (copymode) return; + if (allocated) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_cutsq, cutsq); - cleanup_copy(); } } /* ---------------------------------------------------------------------- */ -template -void PairCoulCutKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairCoulCutKokkos::compute(int eflag_in, int vflag_in) { diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h index 6fb5334cb4..0710abd329 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_coul_cut_kokkos.h @@ -53,8 +53,6 @@ class PairCoulCutKokkos : public PairCoulCut { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/, diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index 280c447210..fc891f8a3e 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -47,8 +47,6 @@ PairCoulDebyeKokkos::PairCoulDebyeKokkos(LAMMPS *lmp):PairCoulDebye( execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - } /* ---------------------------------------------------------------------- */ @@ -56,25 +54,17 @@ PairCoulDebyeKokkos::PairCoulDebyeKokkos(LAMMPS *lmp):PairCoulDebye( template PairCoulDebyeKokkos::~PairCoulDebyeKokkos() { + if (copymode) return; + if (allocated) { - memoryKK->destroy_kokkos(k_cutsq, cutsq); - cleanup_copy(); + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairCoulDebyeKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairCoulDebyeKokkos::compute(int eflag_in, int vflag_in) { diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h index b5dc2eaed4..a72e92af2e 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_coul_debye_kokkos.h @@ -53,8 +53,6 @@ class PairCoulDebyeKokkos : public PairCoulDebye { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/, diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index 4075108823..e123942bc9 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -56,9 +56,6 @@ PairCoulLongKokkos::PairCoulLongKokkos(LAMMPS *lmp):PairCoulLong(lmp execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_coulsq = 0.0; - } /* ---------------------------------------------------------------------- */ @@ -66,31 +63,17 @@ PairCoulLongKokkos::PairCoulLongKokkos(LAMMPS *lmp):PairCoulLong(lmp template PairCoulLongKokkos::~PairCoulLongKokkos() { - if (!copymode) { + if (copymode) return; + + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - k_cut_coulsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairCoulLongKokkos::cleanup_copy() { - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; - ftable = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairCoulLongKokkos::compute(int eflag_in, int vflag_in) { @@ -116,7 +99,6 @@ void PairCoulLongKokkos::compute(int eflag_in, int vflag_in) atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); - k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -271,8 +253,8 @@ void PairCoulLongKokkos::allocate() memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); - memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); - d_cut_coulsq = k_cut_coulsq.template view(); + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -443,28 +425,23 @@ template double PairCoulLongKokkos::init_one(int i, int j) { double cutone = PairCoulLong::init_one(i,j); - double cut_coulsqm = cut_coulsq; - k_params.h_view(i,j).cut_coulsq = cut_coulsqm; + k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(j,i) = k_params.h_view(i,j); if (i(); - k_cut_coulsq.h_view(i,j) = cut_coulsqm; - k_cut_coulsq.template modify(); k_params.template modify(); return cutone; - } - namespace LAMMPS_NS { template class PairCoulLongKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h index 11847bc25c..e4568fa507 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.h +++ b/src/KOKKOS/pair_coul_long_kokkos.h @@ -54,8 +54,6 @@ class PairCoulLongKokkos : public PairCoulLong { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/, @@ -100,9 +98,7 @@ class PairCoulLongKokkos : public PairCoulLong { typename AT::tdual_ffloat_2d k_cutsq; typename AT::t_ffloat_2d d_cutsq; - typename AT::tdual_ffloat_2d k_cut_ljsq; typename AT::t_ffloat_2d d_cut_ljsq; - typename AT::tdual_ffloat_2d k_cut_coulsq; typename AT::t_ffloat_2d d_cut_coulsq; typename AT::t_ffloat_1d_randomread diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index 71a30ec2b9..77aee1e7ba 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -116,8 +116,6 @@ class PairEAMAlloyKokkos : public PairEAM, public KokkosBase { void unpack_reverse_comm(int, int *, double *); protected: - void cleanup_copy(); - typename AT::t_x_array x; typename AT::t_f_array f; typename AT::t_int_1d type; diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index b216138c8b..7b6de49fbd 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -116,8 +116,6 @@ class PairEAMFSKokkos : public PairEAM, public KokkosBase { void unpack_reverse_comm(int, int *, double *); protected: - void cleanup_copy(); - typename AT::t_x_array x; typename AT::t_f_array f; typename AT::t_int_1d type; diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index 982b248af1..8ec8c53cc8 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -113,8 +113,6 @@ class PairEAMKokkos : public PairEAM, public KokkosBase { void unpack_reverse_comm(int, int *, double *); protected: - void cleanup_copy(); - typename AT::t_x_array x; typename AT::t_f_array f; typename AT::t_int_1d type; diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index a3b31f54cc..3de7834eea 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -94,8 +94,8 @@ struct PairComputeFunctor { dup_vatom = Kokkos::Experimental::create_scatter_view::value >(c.d_vatom); }; - // Call cleanup_copy which sets allocations to null which are destructed by the PairStyle - ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;}; + // Set copymode = 1 so parent allocations aren't destructed by copies of the sstyle + ~PairComputeFunctor() {c.copymode = 1; list.copymode = 1;}; KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { return j >> SBBITS & 3; diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index a0abce1510..20ddf7b597 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -55,10 +55,6 @@ PairLJCharmmCoulCharmmImplicitKokkos::PairLJCharmmCoulCharmmImplicit execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = 0.0; - cut_coulsq = 0.0; - } /* ---------------------------------------------------------------------- */ @@ -66,38 +62,17 @@ PairLJCharmmCoulCharmmImplicitKokkos::PairLJCharmmCoulCharmmImplicit template PairLJCharmmCoulCharmmImplicitKokkos::~PairLJCharmmCoulCharmmImplicitKokkos() { - if (!copymode) { + if (copymode) return; + + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - k_cut_ljsq = DAT::tdual_ffloat_2d(); - k_cut_coulsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - //memory->sfree(cut_ljsq); - //memory->sfree(cut_coulsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; - cut_ljsq = 0.0; - cut_coulsq = 0.0; + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJCharmmCoulCharmmImplicitKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_ljsq = 0.0; - eatom = nullptr; - vatom = nullptr; - ftable = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJCharmmCoulCharmmImplicitKokkos::compute(int eflag_in, int vflag_in) { @@ -123,8 +98,6 @@ void PairLJCharmmCoulCharmmImplicitKokkos::compute(int eflag_in, int atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); - k_cut_ljsq.template sync(); - k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -312,12 +285,11 @@ void PairLJCharmmCoulCharmmImplicitKokkos::allocate() memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); - //memory->destroy(cut_ljsq); - memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq"); - d_cut_ljsq = k_cut_ljsq.template view(); + d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); - memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); - d_cut_coulsq = k_cut_coulsq.template view(); + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCharmmCoulCharmmImplicit::params",n+1,n+1); params = k_params.template view(); @@ -488,31 +460,25 @@ template double PairLJCharmmCoulCharmmImplicitKokkos::init_one(int i, int j) { double cutone = PairLJCharmmCoulCharmmImplicit::init_one(i,j); - double cut_ljsqm = cut_ljsq; - double cut_coulsqm = cut_coulsq; k_params.h_view(i,j).lj1 = lj1[i][j]; k_params.h_view(i,j).lj2 = lj2[i][j]; k_params.h_view(i,j).lj3 = lj3[i][j]; k_params.h_view(i,j).lj4 = lj4[i][j]; //k_params.h_view(i,j).offset = offset[i][j]; - k_params.h_view(i,j).cut_ljsq = cut_ljsqm; - k_params.h_view(i,j).cut_coulsq = cut_coulsqm; + k_params.h_view(i,j).cut_ljsq = cut_ljsq; + k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(j,i) = k_params.h_view(i,j); if (i(); - k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm; - k_cut_ljsq.template modify(); - k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm; - k_cut_coulsq.template modify(); k_params.template modify(); return cutone; diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h index 1fb2c7724b..b897284939 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h @@ -47,8 +47,6 @@ class PairLJCharmmCoulCharmmImplicitKokkos : public PairLJCharmmCoulCharmmImplic protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index f683204d9d..33853118f0 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -56,10 +56,6 @@ PairLJCharmmCoulCharmmKokkos::PairLJCharmmCoulCharmmKokkos(LAMMPS *l execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = 0.0; - cut_coulsq = 0.0; - } /* ---------------------------------------------------------------------- */ @@ -67,38 +63,17 @@ PairLJCharmmCoulCharmmKokkos::PairLJCharmmCoulCharmmKokkos(LAMMPS *l template PairLJCharmmCoulCharmmKokkos::~PairLJCharmmCoulCharmmKokkos() { - if (!copymode) { + if (copymode) return; + + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); k_cutsq = DAT::tdual_ffloat_2d(); - k_cut_ljsq = DAT::tdual_ffloat_2d(); - k_cut_coulsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - //memory->sfree(cut_ljsq); - //memory->sfree(cut_coulsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; - cut_ljsq = 0.0; - cut_coulsq = 0.0; } } /* ---------------------------------------------------------------------- */ -template -void PairLJCharmmCoulCharmmKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_ljsq = 0.0; - eatom = nullptr; - vatom = nullptr; - ftable = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJCharmmCoulCharmmKokkos::compute(int eflag_in, int vflag_in) { @@ -124,8 +99,6 @@ void PairLJCharmmCoulCharmmKokkos::compute(int eflag_in, int vflag_i atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); - k_cut_ljsq.template sync(); - k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -313,12 +286,11 @@ void PairLJCharmmCoulCharmmKokkos::allocate() memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); - //memory->destroy(cut_ljsq); - memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq"); - d_cut_ljsq = k_cut_ljsq.template view(); + d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); - memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); - d_cut_coulsq = k_cut_coulsq.template view(); + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCharmmCoulCharmm::params",n+1,n+1); params = k_params.template view(); @@ -489,38 +461,30 @@ template double PairLJCharmmCoulCharmmKokkos::init_one(int i, int j) { double cutone = PairLJCharmmCoulCharmm::init_one(i,j); - double cut_ljsqm = cut_ljsq; - double cut_coulsqm = cut_coulsq; k_params.h_view(i,j).lj1 = lj1[i][j]; k_params.h_view(i,j).lj2 = lj2[i][j]; k_params.h_view(i,j).lj3 = lj3[i][j]; k_params.h_view(i,j).lj4 = lj4[i][j]; //k_params.h_view(i,j).offset = offset[i][j]; - k_params.h_view(i,j).cut_ljsq = cut_ljsqm; - k_params.h_view(i,j).cut_coulsq = cut_coulsqm; + k_params.h_view(i,j).cut_ljsq = cut_ljsq; + k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(j,i) = k_params.h_view(i,j); if (i(); - k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm; - k_cut_ljsq.template modify(); - k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm; - k_cut_coulsq.template modify(); k_params.template modify(); return cutone; } - - namespace LAMMPS_NS { template class PairLJCharmmCoulCharmmKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h index a7e3a80840..a33dd45644 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h @@ -47,8 +47,6 @@ class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm { protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, @@ -93,9 +91,7 @@ class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm { typename AT::tdual_ffloat_2d k_cutsq; typename AT::t_ffloat_2d d_cutsq; - typename AT::tdual_ffloat_2d k_cut_ljsq; typename AT::t_ffloat_2d d_cut_ljsq; - typename AT::tdual_ffloat_2d k_cut_coulsq; typename AT::t_ffloat_2d d_cut_coulsq; typename AT::t_ffloat_1d_randomread diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 7f9876a76f..77baef29f5 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -56,10 +56,6 @@ PairLJCharmmCoulLongKokkos::PairLJCharmmCoulLongKokkos(LAMMPS *lmp): execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = 0.0; - cut_coulsq = 0.0; - } /* ---------------------------------------------------------------------- */ @@ -67,38 +63,17 @@ PairLJCharmmCoulLongKokkos::PairLJCharmmCoulLongKokkos(LAMMPS *lmp): template PairLJCharmmCoulLongKokkos::~PairLJCharmmCoulLongKokkos() { - if (!copymode) { + if (copymode) return; + + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - k_cut_ljsq = DAT::tdual_ffloat_2d(); - k_cut_coulsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - //memory->sfree(cut_ljsq); - //memory->sfree(cut_coulsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; - cut_ljsq = 0.0; - cut_coulsq = 0.0; + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJCharmmCoulLongKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_ljsq = 0.0; - eatom = nullptr; - vatom = nullptr; - ftable = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJCharmmCoulLongKokkos::compute(int eflag_in, int vflag_in) { @@ -124,8 +99,6 @@ void PairLJCharmmCoulLongKokkos::compute(int eflag_in, int vflag_in) atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); - k_cut_ljsq.template sync(); - k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -334,12 +307,11 @@ void PairLJCharmmCoulLongKokkos::allocate() memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); - //memory->destroy(cut_ljsq); - memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq"); - d_cut_ljsq = k_cut_ljsq.template view(); + d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); - memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); - d_cut_coulsq = k_cut_coulsq.template view(); + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCharmmCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -497,38 +469,30 @@ template double PairLJCharmmCoulLongKokkos::init_one(int i, int j) { double cutone = PairLJCharmmCoulLong::init_one(i,j); - double cut_ljsqm = cut_ljsq; - double cut_coulsqm = cut_coulsq; k_params.h_view(i,j).lj1 = lj1[i][j]; k_params.h_view(i,j).lj2 = lj2[i][j]; k_params.h_view(i,j).lj3 = lj3[i][j]; k_params.h_view(i,j).lj4 = lj4[i][j]; //k_params.h_view(i,j).offset = offset[i][j]; - k_params.h_view(i,j).cut_ljsq = cut_ljsqm; - k_params.h_view(i,j).cut_coulsq = cut_coulsqm; + k_params.h_view(i,j).cut_ljsq = cut_ljsq; + k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(j,i) = k_params.h_view(i,j); if (i(); - k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm; - k_cut_ljsq.template modify(); - k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm; - k_cut_coulsq.template modify(); k_params.template modify(); return cutone; } - - namespace LAMMPS_NS { template class PairLJCharmmCoulLongKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h index 6b76b00170..9e08772c3c 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h @@ -45,8 +45,6 @@ class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong { double init_one(int, int); protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, @@ -91,9 +89,7 @@ class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong { typename AT::tdual_ffloat_2d k_cutsq; typename AT::t_ffloat_2d d_cutsq; - typename AT::tdual_ffloat_2d k_cut_ljsq; typename AT::t_ffloat_2d d_cut_ljsq; - typename AT::tdual_ffloat_2d k_cut_coulsq; typename AT::t_ffloat_2d d_cut_coulsq; typename AT::t_ffloat_1d_randomread diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index 36a15da628..96c348769c 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -44,10 +44,6 @@ PairLJClass2CoulCutKokkos::PairLJClass2CoulCutKokkos(LAMMPS *lmp):Pa execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = nullptr; - } /* ---------------------------------------------------------------------- */ @@ -55,28 +51,19 @@ PairLJClass2CoulCutKokkos::PairLJClass2CoulCutKokkos(LAMMPS *lmp):Pa template PairLJClass2CoulCutKokkos::~PairLJClass2CoulCutKokkos() { - if (!copymode) { - memoryKK->destroy_kokkos(k_cutsq, cutsq); - memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq); - memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq); + if (copymode) return; + + if (allocated) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); + memoryKK->destroy_kokkos(k_cut_coulsq,cut_coulsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJClass2CoulCutKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJClass2CoulCutKokkos::compute(int eflag_in, int vflag_in) { diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h index 96623a7b24..5b9ca1f8d9 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h @@ -46,8 +46,6 @@ class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut { protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 031d025544..307109178f 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -52,10 +52,6 @@ PairLJClass2CoulLongKokkos::PairLJClass2CoulLongKokkos(LAMMPS *lmp): execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = 0.0; - } /* ---------------------------------------------------------------------- */ @@ -63,27 +59,18 @@ PairLJClass2CoulLongKokkos::PairLJClass2CoulLongKokkos(LAMMPS *lmp): template PairLJClass2CoulLongKokkos::~PairLJClass2CoulLongKokkos() { - if (!copymode) { - memoryKK->destroy_kokkos(k_cutsq, cutsq); - memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq); + if (copymode) return; + + if (allocated) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJClass2CoulLongKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_ljsq = nullptr; - eatom = nullptr; - vatom = nullptr; - ftable = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJClass2CoulLongKokkos::compute(int eflag_in, int vflag_in) { @@ -110,7 +97,6 @@ void PairLJClass2CoulLongKokkos::compute(int eflag_in, int vflag_in) atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); k_cut_ljsq.template sync(); - k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -302,15 +288,18 @@ void PairLJClass2CoulLongKokkos::allocate() PairLJClass2CoulLong::allocate(); int n = atom->ntypes; + memory->destroy(cutsq); memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); + memory->destroy(cut_ljsq); memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq"); d_cut_ljsq = k_cut_ljsq.template view(); - memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); - d_cut_coulsq = k_cut_coulsq.template view(); + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + k_params = Kokkos::DualView("PairLJClass2CoulLong::params",n+1,n+1); params = k_params.template view(); } @@ -481,7 +470,6 @@ double PairLJClass2CoulLongKokkos::init_one(int i, int j) { double cutone = PairLJClass2CoulLong::init_one(i,j); double cut_ljsqm = cut_ljsq[i][j]; - double cut_coulsqm = cut_coulsq; k_params.h_view(i,j).lj1 = lj1[i][j]; k_params.h_view(i,j).lj2 = lj2[i][j]; @@ -489,28 +477,25 @@ double PairLJClass2CoulLongKokkos::init_one(int i, int j) k_params.h_view(i,j).lj4 = lj4[i][j]; k_params.h_view(i,j).offset = offset[i][j]; k_params.h_view(i,j).cut_ljsq = cut_ljsqm; - k_params.h_view(i,j).cut_coulsq = cut_coulsqm; + k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(j,i) = k_params.h_view(i,j); if (i(); k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm; k_cut_ljsq.template modify(); - k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm; - k_cut_coulsq.template modify(); k_params.template modify(); return cutone; } - namespace LAMMPS_NS { template class PairLJClass2CoulLongKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h index c5729697ee..3e6c5b6652 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h @@ -46,8 +46,6 @@ class PairLJClass2CoulLongKokkos : public PairLJClass2CoulLong { double init_one(int, int); protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, @@ -94,7 +92,6 @@ class PairLJClass2CoulLongKokkos : public PairLJClass2CoulLong { typename AT::t_ffloat_2d d_cutsq; typename AT::tdual_ffloat_2d k_cut_ljsq; typename AT::t_ffloat_2d d_cut_ljsq; - typename AT::tdual_ffloat_2d k_cut_coulsq; typename AT::t_ffloat_2d d_cut_coulsq; typename AT::t_ffloat_1d_randomread diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index cef3c1f8d8..ddf3db427f 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -47,7 +47,6 @@ PairLJClass2Kokkos::PairLJClass2Kokkos(LAMMPS *lmp) : PairLJClass2(l execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; } /* ---------------------------------------------------------------------- */ @@ -55,26 +54,17 @@ PairLJClass2Kokkos::PairLJClass2Kokkos(LAMMPS *lmp) : PairLJClass2(l template PairLJClass2Kokkos::~PairLJClass2Kokkos() { + if (copymode) return; + if (allocated) { - k_cutsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - cutsq = nullptr; + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJClass2Kokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJClass2Kokkos::compute(int eflag_in, int vflag_in) { diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h index 4be6c40667..9ca058cfd3 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_kokkos.h @@ -53,8 +53,6 @@ class PairLJClass2Kokkos : public PairLJClass2 { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index 9ffd42c1f3..5b724aff51 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -43,10 +43,6 @@ PairLJCutCoulCutKokkos::PairLJCutCoulCutKokkos(LAMMPS *lmp):PairLJCu execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = nullptr; - } /* ---------------------------------------------------------------------- */ @@ -54,29 +50,19 @@ PairLJCutCoulCutKokkos::PairLJCutCoulCutKokkos(LAMMPS *lmp):PairLJCu template PairLJCutCoulCutKokkos::~PairLJCutCoulCutKokkos() { + if (copymode) return; + if (allocated) { - memoryKK->destroy_kokkos(k_cutsq, cutsq); - memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq); - memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq); - cleanup_copy(); + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); + memoryKK->destroy_kokkos(k_cut_coulsq,cut_coulsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJCutCoulCutKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJCutCoulCutKokkos::compute(int eflag_in, int vflag_in) { diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h index 6f2de779a6..2d203c0738 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h @@ -45,8 +45,6 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut { double init_one(int, int); protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index 5c808e3eb9..c004ff5a77 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -47,10 +47,6 @@ PairLJCutCoulDebyeKokkos::PairLJCutCoulDebyeKokkos(LAMMPS *lmp):Pair execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = nullptr; - } /* ---------------------------------------------------------------------- */ @@ -58,31 +54,19 @@ PairLJCutCoulDebyeKokkos::PairLJCutCoulDebyeKokkos(LAMMPS *lmp):Pair template PairLJCutCoulDebyeKokkos::~PairLJCutCoulDebyeKokkos() { - if (!copymode) { - memoryKK->destroy_kokkos(k_cutsq, cutsq); - memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq); - memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq); - } + if (copymode) return; + if (allocated) { - cleanup_copy(); + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); + memoryKK->destroy_kokkos(k_cut_coulsq,cut_coulsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJCutCoulDebyeKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJCutCoulDebyeKokkos::compute(int eflag_in, int vflag_in) { diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h index bfcf48aa98..9bcb156b62 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h @@ -45,8 +45,6 @@ class PairLJCutCoulDebyeKokkos : public PairLJCutCoulDebye { double init_one(int, int); protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index 22412392e7..b315ea51d7 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -57,10 +57,6 @@ PairLJCutCoulDSFKokkos::PairLJCutCoulDSFKokkos(LAMMPS *lmp):PairLJCu execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = nullptr; - //cut_coulsq = nullptr; - } /* ---------------------------------------------------------------------- */ @@ -68,27 +64,14 @@ PairLJCutCoulDSFKokkos::PairLJCutCoulDSFKokkos(LAMMPS *lmp):PairLJCu template PairLJCutCoulDSFKokkos::~PairLJCutCoulDSFKokkos() { - if (!copymode) { + if (copymode) return; + + if (allocated) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_cutsq, cutsq); memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq); - //memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq); } - if (allocated) { - cleanup_copy(); - } -} - -/* ---------------------------------------------------------------------- */ - -template -void PairLJCutCoulDSFKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_ljsq = nullptr; - //cut_coulsq = nullptr; - eatom = nullptr; - vatom = nullptr; } /* ---------------------------------------------------------------------- */ @@ -119,7 +102,6 @@ void PairLJCutCoulDSFKokkos::compute(int eflag_in, int vflag_in) atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); k_cut_ljsq.template sync(); - k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -279,15 +261,18 @@ void PairLJCutCoulDSFKokkos::allocate() PairLJCutCoulDSF::allocate(); int n = atom->ntypes; + memory->destroy(cutsq); memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); + memory->destroy(cut_ljsq); memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq"); d_cut_ljsq = k_cut_ljsq.template view(); - //memory->destroy(cut_coulsq); - memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); - d_cut_coulsq = k_cut_coulsq.template view(); + + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + k_params = Kokkos::DualView("PairLJCutCoulDSF::params",n+1,n+1); params = k_params.template view(); } @@ -342,7 +327,6 @@ double PairLJCutCoulDSFKokkos::init_one(int i, int j) { double cutone = PairLJCutCoulDSF::init_one(i,j); double cut_ljsqm = cut_ljsq[i][j]; - double cut_coulsqm = cut_coulsq; k_params.h_view(i,j).lj1 = lj1[i][j]; k_params.h_view(i,j).lj2 = lj2[i][j]; @@ -350,22 +334,20 @@ double PairLJCutCoulDSFKokkos::init_one(int i, int j) k_params.h_view(i,j).lj4 = lj4[i][j]; k_params.h_view(i,j).offset = offset[i][j]; k_params.h_view(i,j).cut_ljsq = cut_ljsqm; - k_params.h_view(i,j).cut_coulsq = cut_coulsqm; + k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(j,i) = k_params.h_view(i,j); if (i(); k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm; k_cut_ljsq.template modify(); - k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm; - k_cut_coulsq.template modify(); k_params.template modify(); return cutone; diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h index d45591c89e..f8629fa52c 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h @@ -44,8 +44,6 @@ class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF { double init_one(int, int); protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, @@ -92,10 +90,8 @@ class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF { typename AT::t_ffloat_2d d_cutsq; typename AT::tdual_ffloat_2d k_cut_ljsq; typename AT::t_ffloat_2d d_cut_ljsq; - typename AT::tdual_ffloat_2d k_cut_coulsq; typename AT::t_ffloat_2d d_cut_coulsq; - int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index 244acc644a..122d3161eb 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -54,10 +54,6 @@ PairLJCutCoulLongKokkos::PairLJCutCoulLongKokkos(LAMMPS *lmp):PairLJ execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = nullptr; - cut_coulsq = 0.0; - } /* ---------------------------------------------------------------------- */ @@ -65,31 +61,18 @@ PairLJCutCoulLongKokkos::PairLJCutCoulLongKokkos(LAMMPS *lmp):PairLJ template PairLJCutCoulLongKokkos::~PairLJCutCoulLongKokkos() { - memoryKK->destroy_kokkos(k_eatom,eatom); - memoryKK->destroy_kokkos(k_vatom,vatom); - eatom = nullptr; - vatom = nullptr; + if (copymode) return; + if (allocated) { - memoryKK->destroy_kokkos(k_cutsq, cutsq); - memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq); + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + memoryKK->destroy_kokkos(k_cut_ljsq,cut_ljsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJCutCoulLongKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_ljsq = nullptr; - eatom = nullptr; - vatom = nullptr; - ftable = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJCutCoulLongKokkos::compute(int eflag_in, int vflag_in) { @@ -117,7 +100,6 @@ void PairLJCutCoulLongKokkos::compute(int eflag_in, int vflag_in) atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); k_cut_ljsq.template sync(); - k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -303,12 +285,14 @@ void PairLJCutCoulLongKokkos::allocate() memory->destroy(cutsq); memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); + memory->destroy(cut_ljsq); memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq"); d_cut_ljsq = k_cut_ljsq.template view(); - memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); - d_cut_coulsq = k_cut_coulsq.template view(); + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + k_params = Kokkos::DualView("PairLJCutCoulLong::params",n+1,n+1); params = k_params.template view(); } @@ -479,7 +463,6 @@ double PairLJCutCoulLongKokkos::init_one(int i, int j) { double cutone = PairLJCutCoulLong::init_one(i,j); double cut_ljsqm = cut_ljsq[i][j]; - double cut_coulsqm = cut_coulsq; k_params.h_view(i,j).lj1 = lj1[i][j]; k_params.h_view(i,j).lj2 = lj2[i][j]; @@ -487,29 +470,25 @@ double PairLJCutCoulLongKokkos::init_one(int i, int j) k_params.h_view(i,j).lj4 = lj4[i][j]; k_params.h_view(i,j).offset = offset[i][j]; k_params.h_view(i,j).cut_ljsq = cut_ljsqm; - k_params.h_view(i,j).cut_coulsq = cut_coulsqm; + k_params.h_view(i,j).cut_coulsq = cut_coulsq; k_params.h_view(j,i) = k_params.h_view(i,j); if (i(); k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm; k_cut_ljsq.template modify(); - k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm; - k_cut_coulsq.template modify(); k_params.template modify(); return cutone; } - - namespace LAMMPS_NS { template class PairLJCutCoulLongKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h index 95210e06f7..06294e56f5 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h @@ -46,8 +46,6 @@ class PairLJCutCoulLongKokkos : public PairLJCutCoulLong { double init_one(int, int); protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, @@ -94,7 +92,6 @@ class PairLJCutCoulLongKokkos : public PairLJCutCoulLong { typename AT::t_ffloat_2d d_cutsq; typename AT::tdual_ffloat_2d k_cut_ljsq; typename AT::t_ffloat_2d d_cut_ljsq; - typename AT::tdual_ffloat_2d k_cut_coulsq; typename AT::t_ffloat_2d d_cut_coulsq; typename AT::t_ffloat_1d_randomread diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index bffb921490..c2363abcb0 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -42,7 +42,6 @@ PairLJCutKokkos::PairLJCutKokkos(LAMMPS *lmp) : PairLJCut(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; } /* ---------------------------------------------------------------------- */ @@ -50,30 +49,17 @@ PairLJCutKokkos::PairLJCutKokkos(LAMMPS *lmp) : PairLJCut(lmp) template PairLJCutKokkos::~PairLJCutKokkos() { + if (copymode) return; + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJCutKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJCutKokkos::compute(int eflag_in, int vflag_in) { @@ -119,6 +105,8 @@ void PairLJCutKokkos::compute(int eflag_in, int vflag_in) // loop over neighbors of my atoms + copymode = 1; + EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); if (eflag_global) eng_vdwl += ev.evdwl; diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h index 557a28b698..b7afc92a24 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_kokkos.h @@ -53,8 +53,6 @@ class PairLJCutKokkos : public PairLJCut { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index 5906096aa1..8a294bf429 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -47,7 +47,6 @@ PairLJExpandKokkos::PairLJExpandKokkos(LAMMPS *lmp) : PairLJExpand(l execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; } /* ---------------------------------------------------------------------- */ @@ -55,29 +54,17 @@ PairLJExpandKokkos::PairLJExpandKokkos(LAMMPS *lmp) : PairLJExpand(l template PairLJExpandKokkos::~PairLJExpandKokkos() { - if (!copymode) { - k_cutsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - cutsq = nullptr; - } + if (copymode) return; + if (allocated) { - cleanup_copy(); + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJExpandKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJExpandKokkos::compute(int eflag_in, int vflag_in) { diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h index ef288dcfe3..f30eff2743 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.h +++ b/src/KOKKOS/pair_lj_expand_kokkos.h @@ -53,8 +53,6 @@ class PairLJExpandKokkos : public PairLJExpand { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index fa4a3ca06d..529d322b37 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -47,10 +47,6 @@ PairLJGromacsCoulGromacsKokkos::PairLJGromacsCoulGromacsKokkos(LAMMP execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_ljsq = 0.0; - cut_coulsq = 0.0; - } /* ---------------------------------------------------------------------- */ @@ -58,38 +54,17 @@ PairLJGromacsCoulGromacsKokkos::PairLJGromacsCoulGromacsKokkos(LAMMP template PairLJGromacsCoulGromacsKokkos::~PairLJGromacsCoulGromacsKokkos() { - if (!copymode) { + if (copymode) return; + + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - k_cut_ljsq = DAT::tdual_ffloat_2d(); - k_cut_coulsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - //memory->sfree(cut_ljsq); - //memory->sfree(cut_coulsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; - cut_ljsq = 0.0; - cut_coulsq = 0.0; + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJGromacsCoulGromacsKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_ljsq = 0.0; - eatom = nullptr; - vatom = nullptr; - ftable = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJGromacsCoulGromacsKokkos::compute(int eflag_in, int vflag_in) { @@ -115,8 +90,6 @@ void PairLJGromacsCoulGromacsKokkos::compute(int eflag_in, int vflag atomKK->sync(execution_space,datamask_read); k_cutsq.template sync(); - k_cut_ljsq.template sync(); - k_cut_coulsq.template sync(); k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -298,12 +271,11 @@ void PairLJGromacsCoulGromacsKokkos::allocate() memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); - //memory->destroy(cut_ljsq); - memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq"); - d_cut_ljsq = k_cut_ljsq.template view(); + d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); - memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); - d_cut_coulsq = k_cut_coulsq.template view(); + d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJGromacsCoulGromacs::params",n+1,n+1); params = k_params.template view(); @@ -499,10 +471,6 @@ double PairLJGromacsCoulGromacsKokkos::init_one(int i, int j) k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; k_cutsq.template modify(); - k_cut_ljsq.h_view(i,j) = k_cut_ljsq.h_view(j,i) = cut_ljsqm; - k_cut_ljsq.template modify(); - k_cut_coulsq.h_view(i,j) = k_cut_coulsq.h_view(j,i) = cut_coulsqm; - k_cut_coulsq.template modify(); k_params.template modify(); return cutone; diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h index 88dbf28699..803a55c9c2 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h @@ -54,8 +54,6 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, @@ -100,9 +98,7 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs { typename AT::tdual_ffloat_2d k_cutsq; typename AT::t_ffloat_2d d_cutsq; - typename AT::tdual_ffloat_2d k_cut_ljsq; typename AT::t_ffloat_2d d_cut_ljsq; - typename AT::tdual_ffloat_2d k_cut_coulsq; typename AT::t_ffloat_2d d_cut_coulsq; typename AT::t_ffloat_1d_randomread diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp index 58fe845b71..411cd96a78 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp @@ -47,10 +47,6 @@ PairLJGromacsKokkos::PairLJGromacsKokkos(LAMMPS *lmp):PairLJGromacs( execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | Q_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; - cut_inner = nullptr; - cut_inner_sq = nullptr; - } /* ---------------------------------------------------------------------- */ @@ -58,35 +54,17 @@ PairLJGromacsKokkos::PairLJGromacsKokkos(LAMMPS *lmp):PairLJGromacs( template PairLJGromacsKokkos::~PairLJGromacsKokkos() { - if (!copymode) { + if (copymode) return; + + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - k_cut_inner_sq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; - cut_inner = nullptr; - cut_inner_sq = nullptr; + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJGromacsKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - cut_inner = nullptr; - cut_inner_sq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJGromacsKokkos::compute(int eflag_in, int vflag_in) { diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h index 47804ffe0a..b0e4888af4 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h @@ -53,8 +53,6 @@ class PairLJGromacsKokkos : public PairLJGromacs { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp index f8f1fa87cc..698b6baf5f 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp +++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp @@ -47,7 +47,6 @@ PairLJSDKKokkos::PairLJSDKKokkos(LAMMPS *lmp) : PairLJSDK(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; } /* ---------------------------------------------------------------------- */ @@ -55,26 +54,17 @@ PairLJSDKKokkos::PairLJSDKKokkos(LAMMPS *lmp) : PairLJSDK(lmp) template PairLJSDKKokkos::~PairLJSDKKokkos() { + if (copymode) return; + if (allocated) { - k_cutsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - cutsq = nullptr; + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairLJSDKKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairLJSDKKokkos::compute(int eflag_in, int vflag_in) { diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_sdk_kokkos.h index 470bda1f9f..f8eddbde4d 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.h +++ b/src/KOKKOS/pair_lj_sdk_kokkos.h @@ -54,8 +54,6 @@ class PairLJSDKKokkos : public PairLJSDK { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index 74c2934510..3abc514ce6 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -49,7 +49,6 @@ PairMorseKokkos::PairMorseKokkos(LAMMPS *lmp) : PairMorse(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; } /* ---------------------------------------------------------------------- */ @@ -57,30 +56,17 @@ PairMorseKokkos::PairMorseKokkos(LAMMPS *lmp) : PairMorse(lmp) template PairMorseKokkos::~PairMorseKokkos() { + if (copymode) return; + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } /* ---------------------------------------------------------------------- */ -template -void PairMorseKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - -/* ---------------------------------------------------------------------- */ - template void PairMorseKokkos::compute(int eflag_in, int vflag_in) { diff --git a/src/KOKKOS/pair_morse_kokkos.h b/src/KOKKOS/pair_morse_kokkos.h index d747cc9e1e..9a0cfeef49 100644 --- a/src/KOKKOS/pair_morse_kokkos.h +++ b/src/KOKKOS/pair_morse_kokkos.h @@ -52,8 +52,6 @@ class PairMorseKokkos : public PairMorse { }; protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h index d54f275d6f..1de29af100 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxc_kokkos.h @@ -331,7 +331,6 @@ class PairReaxCKokkos : public PairReaxC { F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *dril, F_FLOAT *drjl, F_FLOAT *drkl) const; protected: - void cleanup_copy(); void allocate(); void allocate_array(); void setup(); diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index e0dc8e0d25..f51d08399d 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -50,11 +50,11 @@ template PairTableKokkos::~PairTableKokkos() { if (copymode) return; + delete h_table; h_table = nullptr; delete d_table; d_table = nullptr; - copymode = true; //prevents base class destructor from running } /* ---------------------------------------------------------------------- */ @@ -519,16 +519,6 @@ void PairTableKokkos::init_style() } } -template -void PairTableKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; - h_table=nullptr; d_table=nullptr; -} - namespace LAMMPS_NS { template class PairTableKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index ed4e73b095..2d0ba46f11 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -120,7 +120,6 @@ class PairTableKokkos : public PairTable { int update_table; void create_kokkos_tables(); - void cleanup_copy(); template KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 41b0343443..815df9f382 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -1280,16 +1280,6 @@ void PairTableRXKokkos::init_style() } } -template -void PairTableRXKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; - h_table=nullptr; d_table=nullptr; -} - namespace LAMMPS_NS { template class PairTableRXKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 7aba307476..853b561137 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -90,7 +90,6 @@ class PairTableRXKokkos : public PairTable { int update_table; void create_kokkos_tables(); - void cleanup_copy(); friend void pair_virial_fdotr_compute(PairTableRXKokkos*); diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h index dbc6dc7901..017839c176 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.h +++ b/src/KOKKOS/pair_tersoff_kokkos.h @@ -181,8 +181,6 @@ class PairTersoffKokkos : public PairTersoff { void setup_params(); protected: - void cleanup_copy(); - typedef Kokkos::DualView tdual_int_3d; Kokkos::DualView k_params; typename Kokkos::DualView tdual_int_3d; Kokkos::DualView k_params; typename Kokkos::DualView tdual_int_3d; Kokkos::DualView k_params; typename Kokkos::DualView::PairYukawaKokkos(LAMMPS *lmp) : PairYukawa(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = nullptr; } /* ---------------------------------------------------------------------- */ @@ -54,28 +53,15 @@ PairYukawaKokkos::PairYukawaKokkos(LAMMPS *lmp) : PairYukawa(lmp) template PairYukawaKokkos::~PairYukawaKokkos() { + if (copymode) return; + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; + memoryKK->destroy_kokkos(k_cutsq,cutsq); } } -/* ---------------------------------------------------------------------- */ - -template -void PairYukawaKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h index a78f9d5f7c..db262f0d4f 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.h +++ b/src/KOKKOS/pair_yukawa_kokkos.h @@ -53,8 +53,6 @@ class PairYukawaKokkos : public PairYukawa { protected: - void cleanup_copy(); - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index 954c2edf26..fbb37cdb81 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -62,10 +62,6 @@ PairZBLKokkos::~PairZBLKokkos() if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); - memory->sfree(cutsq); - eatom = nullptr; - vatom = nullptr; - cutsq = nullptr; } } @@ -412,18 +408,6 @@ F_FLOAT PairZBLKokkos::d2zbldr2(F_FLOAT r, int i, int j) const { return result; } - -/* ---------------------------------------------------------------------- */ - -template -void PairZBLKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = nullptr; - eatom = nullptr; - vatom = nullptr; -} - namespace LAMMPS_NS { template class PairZBLKokkos; #ifdef LMP_KOKKOS_GPU diff --git a/src/KOKKOS/pair_zbl_kokkos.h b/src/KOKKOS/pair_zbl_kokkos.h index e5332af4a9..3cd2a3b647 100644 --- a/src/KOKKOS/pair_zbl_kokkos.h +++ b/src/KOKKOS/pair_zbl_kokkos.h @@ -86,7 +86,6 @@ class PairZBLKokkos : public PairZBL { F_FLOAT compute_ecoul(const F_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/, const int& /*itype*/, const int& /*jtype*/) const { return 0; } - void cleanup_copy(); void allocate(); friend struct PairComputeFunctor; From 5a7e7844475f854d4ed1827dac4fc348708e5159 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Fri, 14 May 2021 10:08:05 -0600 Subject: [PATCH 067/125] Add missing copymode to parent classes --- src/KOKKOS/pair_buck_coul_cut_kokkos.cpp | 4 ++++ src/KSPACE/pair_lj_cut_coul_long.cpp | 2 ++ src/USER-CGSDK/pair_lj_sdk.cpp | 2 ++ src/USER-DPD/pair_table_rx.cpp | 2 ++ src/pair_coul_cut.cpp | 2 ++ src/pair_lj_cut.cpp | 2 ++ src/pair_lj_cut_coul_cut.cpp | 2 ++ src/pair_morse.cpp | 2 ++ src/pair_yukawa.cpp | 2 ++ 9 files changed, 20 insertions(+) diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index 5ca92337ea..1312ea3e14 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -237,15 +237,19 @@ void PairBuckCoulCutKokkos::allocate() PairBuckCoulCut::allocate(); int n = atom->ntypes; + memory->destroy(cutsq); memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); + memory->destroy(cut_ljsq); memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq"); d_cut_ljsq = k_cut_ljsq.template view(); + memory->destroy(cut_coulsq); memoryKK->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); + k_params = Kokkos::DualView("PairBuckCoulCut::params",n+1,n+1); params = k_params.template view(); } diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index 5d04fd1cfb..953399760a 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -60,6 +60,8 @@ PairLJCutCoulLong::PairLJCutCoulLong(LAMMPS *lmp) : Pair(lmp) PairLJCutCoulLong::~PairLJCutCoulLong() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/USER-CGSDK/pair_lj_sdk.cpp b/src/USER-CGSDK/pair_lj_sdk.cpp index fd9e13fecf..24dd8fecce 100644 --- a/src/USER-CGSDK/pair_lj_sdk.cpp +++ b/src/USER-CGSDK/pair_lj_sdk.cpp @@ -47,6 +47,8 @@ PairLJSDK::PairLJSDK(LAMMPS *lmp) : Pair(lmp) PairLJSDK::~PairLJSDK() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(lj_type); diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index 85879d11fa..9a7d0ac1db 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -54,6 +54,8 @@ PairTableRX::PairTableRX(LAMMPS *lmp) : PairTable(lmp) PairTableRX::~PairTableRX() { + if (copymode) return; + delete [] site1; delete [] site2; } diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index 629d39a9c5..aed703ccd4 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -36,6 +36,8 @@ PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) { PairCoulCut::~PairCoulCut() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index 32ac15da79..9a8612db1d 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -46,6 +46,8 @@ PairLJCut::PairLJCut(LAMMPS *lmp) : Pair(lmp) PairLJCut::~PairLJCut() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index 9ed84bd1a4..08825b1d9c 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -39,6 +39,8 @@ PairLJCutCoulCut::PairLJCutCoulCut(LAMMPS *lmp) : Pair(lmp) PairLJCutCoulCut::~PairLJCutCoulCut() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index e6d924dab6..18f85d48fd 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -36,6 +36,8 @@ PairMorse::PairMorse(LAMMPS *lmp) : Pair(lmp) PairMorse::~PairMorse() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp index a24b7faecb..ba77057865 100644 --- a/src/pair_yukawa.cpp +++ b/src/pair_yukawa.cpp @@ -35,6 +35,8 @@ PairYukawa::PairYukawa(LAMMPS *lmp) : Pair(lmp) PairYukawa::~PairYukawa() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); From 6f6adc285a3cbd761e9ff88ee2b60bf812b107dc Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Fri, 14 May 2021 10:24:54 -0600 Subject: [PATCH 068/125] Fix typo --- src/KOKKOS/pair_kokkos.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 7942311326..d3a249bc80 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -94,7 +94,7 @@ struct PairComputeFunctor { dup_vatom = Kokkos::Experimental::create_scatter_view::value >(c.d_vatom); }; - // Set copymode = 1 so parent allocations aren't destructed by copies of the sstyle + // Set copymode = 1 so parent allocations aren't destructed by copies of the style ~PairComputeFunctor() {c.copymode = 1; list.copymode = 1;}; KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { From a93ec125a4b436baea273bfdb4003ceb82cf99fa Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Fri, 14 May 2021 12:24:21 -0600 Subject: [PATCH 069/125] Move deep_copy call --- src/KOKKOS/pair_buck_coul_long_kokkos.cpp | 3 ++- src/KOKKOS/pair_coul_long_kokkos.cpp | 3 ++- src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp | 5 +++-- src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp | 5 +++-- src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp | 5 +++-- src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp | 3 ++- src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp | 3 ++- src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp | 3 ++- src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp | 5 +++-- src/KOKKOS/pair_zbl_kokkos.cpp | 4 ++-- 10 files changed, 24 insertions(+), 15 deletions(-) diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index c51f77b8f8..c408366635 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -290,7 +290,6 @@ void PairBuckCoulLongKokkos::allocate() d_cut_ljsq = k_cut_ljsq.template view(); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairBuckCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -421,6 +420,8 @@ void PairBuckCoulLongKokkos::init_style() { PairBuckCoulLong::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index e123942bc9..60e4479c2c 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -254,7 +254,6 @@ void PairCoulLongKokkos::allocate() d_cutsq = k_cutsq.template view(); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -385,6 +384,8 @@ void PairCoulLongKokkos::init_style() { PairCoulLong::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index 20ddf7b597..8d492a6778 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -286,10 +286,8 @@ void PairLJCharmmCoulCharmmImplicitKokkos::allocate() d_cutsq = k_cutsq.template view(); d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCharmmCoulCharmmImplicit::params",n+1,n+1); params = k_params.template view(); @@ -420,6 +418,9 @@ void PairLJCharmmCoulCharmmImplicitKokkos::init_style() { PairLJCharmmCoulCharmmImplicit::init_style(); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index 33853118f0..c82841a48f 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -287,10 +287,8 @@ void PairLJCharmmCoulCharmmKokkos::allocate() d_cutsq = k_cutsq.template view(); d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCharmmCoulCharmm::params",n+1,n+1); params = k_params.template view(); @@ -421,6 +419,9 @@ void PairLJCharmmCoulCharmmKokkos::init_style() { PairLJCharmmCoulCharmm::init_style(); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 77baef29f5..b8a5ca9db1 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -308,10 +308,8 @@ void PairLJCharmmCoulLongKokkos::allocate() d_cutsq = k_cutsq.template view(); d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCharmmCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -429,6 +427,9 @@ void PairLJCharmmCoulLongKokkos::init_style() { PairLJCharmmCoulLong::init_style(); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 307109178f..b26fc66a46 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -298,7 +298,6 @@ void PairLJClass2CoulLongKokkos::allocate() d_cut_ljsq = k_cut_ljsq.template view(); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJClass2CoulLong::params",n+1,n+1); params = k_params.template view(); @@ -429,6 +428,8 @@ void PairLJClass2CoulLongKokkos::init_style() { PairLJClass2CoulLong::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index b315ea51d7..2e7de4f2e9 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -271,7 +271,6 @@ void PairLJCutCoulDSFKokkos::allocate() d_cut_ljsq = k_cut_ljsq.template view(); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCutCoulDSF::params",n+1,n+1); params = k_params.template view(); @@ -286,6 +285,8 @@ void PairLJCutCoulDSFKokkos::init_style() { PairLJCutCoulDSF::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index 122d3161eb..4cee76ef50 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -291,7 +291,6 @@ void PairLJCutCoulLongKokkos::allocate() d_cut_ljsq = k_cut_ljsq.template view(); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJCutCoulLong::params",n+1,n+1); params = k_params.template view(); @@ -422,6 +421,8 @@ void PairLJCutCoulLongKokkos::init_style() { PairLJCutCoulLong::init_style(); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index 529d322b37..5dec29884e 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -272,10 +272,8 @@ void PairLJGromacsCoulGromacsKokkos::allocate() d_cutsq = k_cutsq.template view(); d_cut_ljsq = typename AT::t_ffloat_2d("pair:cut_ljsq",n+1,n+1); - Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); d_cut_coulsq = typename AT::t_ffloat_2d("pair:cut_coulsq",n+1,n+1); - Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); k_params = Kokkos::DualView("PairLJGromacsCoulGromacs::params",n+1,n+1); params = k_params.template view(); @@ -406,6 +404,9 @@ void PairLJGromacsCoulGromacsKokkos::init_style() { PairLJGromacsCoulGromacs::init_style(); + Kokkos::deep_copy(d_cut_ljsq,cut_ljsq); + Kokkos::deep_copy(d_cut_coulsq,cut_coulsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index fbb37cdb81..132198cb58 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -75,6 +75,8 @@ void PairZBLKokkos::init_style() { PairZBL::init_style(); + Kokkos::deep_copy(d_cutsq,cut_globalsq); + // error if rRESPA with inner levels if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { @@ -105,8 +107,6 @@ void PairZBLKokkos::init_style() } else { error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk"); } - - Kokkos::deep_copy(d_cutsq,cut_globalsq); } /* ---------------------------------------------------------------------- */ From 117b6e2a807e1dc8db516244ac5e297b9207481f Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Fri, 14 May 2021 12:43:02 -0600 Subject: [PATCH 070/125] Add copymode flag --- src/KOKKOS/pair_table_kokkos.cpp | 3 +++ src/KOKKOS/pair_table_rx_kokkos.cpp | 4 ++++ 2 files changed, 7 insertions(+) diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index f51d08399d..2836d81727 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -117,6 +117,8 @@ void PairTableKokkos::compute_style(int eflag_in, int vflag_in) d_cutsq = d_table->cutsq; // loop over neighbors of my atoms + copymode = 1; + EV_FLOAT ev; if (atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == FULL) { @@ -182,6 +184,7 @@ void PairTableKokkos::compute_style(int eflag_in, int vflag_in) if (vflag_fdotr) pair_virial_fdotr_compute(this); + copymode = 0; } template diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 815df9f382..4451d4a306 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -654,6 +654,8 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) d_cutsq = d_table->cutsq; // loop over neighbors of my atoms + copymode = 1; + const int ntotal = atom->nlocal + atom->nghost; if (ntotal > (int)mixWtSite1.extent(0)) { mixWtSite1old = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); @@ -793,6 +795,8 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) k_vatom.template modify(); k_vatom.template sync(); } + + copymode = 0; } template From 60e41a90c2253a99f60f90a447f96de38914e1e1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 May 2021 17:35:45 -0400 Subject: [PATCH 071/125] update new files for clang-format --- src/USER-BROWNIAN/fix_brownian_asphere.cpp | 4 ++-- src/USER-BROWNIAN/fix_propel_self.cpp | 3 +-- src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp | 1 + src/USER-OMP/npair_half_multi_old_newton_omp.cpp | 1 + src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp | 1 + src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp | 1 + src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp | 1 + src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp | 1 + src/nbin_multi.cpp | 1 + src/npair_full_multi_old.cpp | 1 + src/npair_half_multi_old_newtoff.cpp | 1 + src/npair_half_multi_old_newton.cpp | 1 + src/npair_half_multi_old_newton_tri.cpp | 1 + src/npair_half_size_multi_old_newtoff.cpp | 1 + src/npair_half_size_multi_old_newton.cpp | 1 + src/npair_half_size_multi_old_newton_tri.cpp | 1 + src/nstencil_half_multi_2d.cpp | 1 + src/nstencil_half_multi_2d_tri.cpp | 1 + src/nstencil_half_multi_3d.cpp | 1 + src/nstencil_half_multi_3d_tri.cpp | 1 + 20 files changed, 21 insertions(+), 4 deletions(-) diff --git a/src/USER-BROWNIAN/fix_brownian_asphere.cpp b/src/USER-BROWNIAN/fix_brownian_asphere.cpp index f7d39c4792..7f5a09f4a5 100644 --- a/src/USER-BROWNIAN/fix_brownian_asphere.cpp +++ b/src/USER-BROWNIAN/fix_brownian_asphere.cpp @@ -38,8 +38,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixBrownianAsphere::FixBrownianAsphere(LAMMPS *lmp, int narg, char **arg) - : FixBrownianBase(lmp, narg, arg), avec(nullptr) +FixBrownianAsphere::FixBrownianAsphere(LAMMPS *lmp, int narg, char **arg) : + FixBrownianBase(lmp, narg, arg), avec(nullptr) { if (!gamma_t_eigen_flag || !gamma_r_eigen_flag) { error->all(FLERR, "Illegal fix brownian command."); diff --git a/src/USER-BROWNIAN/fix_propel_self.cpp b/src/USER-BROWNIAN/fix_propel_self.cpp index f7cc0bc2be..a37b3d7b89 100644 --- a/src/USER-BROWNIAN/fix_propel_self.cpp +++ b/src/USER-BROWNIAN/fix_propel_self.cpp @@ -42,8 +42,7 @@ enum { DIPOLE, VELOCITY, QUAT }; /* ---------------------------------------------------------------------- */ -FixPropelSelf::FixPropelSelf(LAMMPS *lmp, int narg, char **arg) - : Fix(lmp, narg, arg), avec(nullptr) +FixPropelSelf::FixPropelSelf(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), avec(nullptr) { virial_global_flag = virial_peratom_flag = 1; diff --git a/src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp b/src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp index 961bac8fb7..9525223750 100644 --- a/src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_multi_old_newton_omp.cpp b/src/USER-OMP/npair_half_multi_old_newton_omp.cpp index affae74dbd..bdb7a9b4f8 100644 --- a/src/USER-OMP/npair_half_multi_old_newton_omp.cpp +++ b/src/USER-OMP/npair_half_multi_old_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp index c023b08cb7..baaf1411d2 100644 --- a/src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp index 22128b29df..e4e6e72e14 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp b/src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp index 6747778dd6..b31c9df420 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp index 73c36681f1..a02e1eca51 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nbin_multi.cpp b/src/nbin_multi.cpp index 14ea62200c..159d0a8147 100644 --- a/src/nbin_multi.cpp +++ b/src/nbin_multi.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_full_multi_old.cpp b/src/npair_full_multi_old.cpp index 5b9b451dbc..53889cec7a 100644 --- a/src/npair_full_multi_old.cpp +++ b/src/npair_full_multi_old.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_multi_old_newtoff.cpp b/src/npair_half_multi_old_newtoff.cpp index 58228a3057..6cc338e500 100644 --- a/src/npair_half_multi_old_newtoff.cpp +++ b/src/npair_half_multi_old_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_multi_old_newton.cpp b/src/npair_half_multi_old_newton.cpp index 94802ff05d..d500e3aead 100644 --- a/src/npair_half_multi_old_newton.cpp +++ b/src/npair_half_multi_old_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_multi_old_newton_tri.cpp b/src/npair_half_multi_old_newton_tri.cpp index 1046b897aa..62f7192867 100644 --- a/src/npair_half_multi_old_newton_tri.cpp +++ b/src/npair_half_multi_old_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_multi_old_newtoff.cpp b/src/npair_half_size_multi_old_newtoff.cpp index 5bc74325ae..e798350ba1 100644 --- a/src/npair_half_size_multi_old_newtoff.cpp +++ b/src/npair_half_size_multi_old_newtoff.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_multi_old_newton.cpp b/src/npair_half_size_multi_old_newton.cpp index 68d4133d7d..f16cf88ed1 100644 --- a/src/npair_half_size_multi_old_newton.cpp +++ b/src/npair_half_size_multi_old_newton.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/npair_half_size_multi_old_newton_tri.cpp b/src/npair_half_size_multi_old_newton_tri.cpp index 45576899bc..40dfef9a60 100644 --- a/src/npair_half_size_multi_old_newton_tri.cpp +++ b/src/npair_half_size_multi_old_newton_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_multi_2d.cpp b/src/nstencil_half_multi_2d.cpp index 6754ddb658..81c1eb5d14 100644 --- a/src/nstencil_half_multi_2d.cpp +++ b/src/nstencil_half_multi_2d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_multi_2d_tri.cpp b/src/nstencil_half_multi_2d_tri.cpp index cd215ee384..0ba565aca6 100644 --- a/src/nstencil_half_multi_2d_tri.cpp +++ b/src/nstencil_half_multi_2d_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_multi_3d.cpp b/src/nstencil_half_multi_3d.cpp index 6e60c34343..8890152120 100644 --- a/src/nstencil_half_multi_3d.cpp +++ b/src/nstencil_half_multi_3d.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/nstencil_half_multi_3d_tri.cpp b/src/nstencil_half_multi_3d_tri.cpp index 632ca5f0ed..6d8d199bc7 100644 --- a/src/nstencil_half_multi_3d_tri.cpp +++ b/src/nstencil_half_multi_3d_tri.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories From 250fbd24a30ae23fd6e2b3c6587a3f91b1d4ef3a Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 14 May 2021 16:06:56 -0600 Subject: [PATCH 072/125] neighbor build check on copyflag mis-indexed --- src/neighbor.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 357784927b..9899501b27 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -2237,7 +2237,7 @@ void Neighbor::build(int topoflag) for (i = 0; i < npair_perpetual; i++) { m = plist[i]; - if (!lists[i]->copy || lists[i]->kk2cpu) + if (!lists[m]->copy || lists[m]->kk2cpu) lists[m]->grow(nlocal,nall); neigh_pair[m]->build_setup(); neigh_pair[m]->build(lists[m]); From 7fcd4498646432824299c02bb038c2232fe70083 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 May 2021 19:16:07 -0400 Subject: [PATCH 073/125] apply clang-format to all headers with some exceptions --- src/ASPHERE/compute_erotate_asphere.h | 2 +- src/ASPHERE/compute_temp_asphere.h | 4 +- src/ASPHERE/fix_nh_asphere.h | 2 +- src/ASPHERE/fix_nph_asphere.h | 2 +- src/ASPHERE/fix_npt_asphere.h | 2 +- src/ASPHERE/fix_nve_asphere.h | 2 +- src/ASPHERE/fix_nve_asphere_noforce.h | 2 +- src/ASPHERE/fix_nve_line.h | 4 +- src/ASPHERE/fix_nve_tri.h | 2 +- src/ASPHERE/fix_nvt_asphere.h | 2 +- src/ASPHERE/pair_gayberne.h | 33 +- src/ASPHERE/pair_line_lj.h | 22 +- src/ASPHERE/pair_resquared.h | 51 +- src/ASPHERE/pair_tri_lj.h | 20 +- src/BODY/body_nparticle.h | 4 +- src/BODY/body_rounded_polygon.h | 4 +- src/BODY/body_rounded_polyhedron.h | 4 +- src/BODY/compute_body_local.h | 4 +- src/BODY/compute_temp_body.h | 4 +- src/BODY/fix_nh_body.h | 2 +- src/BODY/fix_nph_body.h | 2 +- src/BODY/fix_npt_body.h | 2 +- src/BODY/fix_nve_body.h | 2 +- src/BODY/fix_nvt_body.h | 2 +- src/BODY/fix_wall_body_polygon.h | 81 +- src/BODY/fix_wall_body_polyhedron.h | 100 ++- src/BODY/pair_body_nparticle.h | 18 +- src/BODY/pair_body_rounded_polygon.h | 97 ++- src/BODY/pair_body_rounded_polyhedron.h | 176 ++--- src/CLASS2/angle_class2.h | 10 +- src/CLASS2/bond_class2.h | 4 +- src/CLASS2/dihedral_class2.h | 24 +- src/CLASS2/improper_class2.h | 8 +- src/CLASS2/pair_lj_class2.h | 6 +- src/CLASS2/pair_lj_class2_coul_cut.h | 12 +- src/CLASS2/pair_lj_class2_coul_long.h | 10 +- src/COLLOID/fix_wall_colloid.h | 4 +- src/COLLOID/pair_brownian.h | 14 +- src/COLLOID/pair_brownian_poly.h | 2 +- src/COLLOID/pair_colloid.h | 10 +- src/COLLOID/pair_lubricate.h | 10 +- src/COLLOID/pair_lubricateU.h | 16 +- src/COLLOID/pair_lubricateU_poly.h | 2 +- src/COLLOID/pair_lubricate_poly.h | 2 +- src/COLLOID/pair_yukawa_colloid.h | 2 +- src/COMPRESS/dump_atom_gz.h | 2 +- src/COMPRESS/dump_atom_zstd.h | 2 +- src/COMPRESS/dump_cfg_gz.h | 2 +- src/COMPRESS/dump_cfg_zstd.h | 2 +- src/COMPRESS/dump_custom_gz.h | 2 +- src/COMPRESS/dump_custom_zstd.h | 2 +- src/COMPRESS/dump_local_gz.h | 2 +- src/COMPRESS/dump_local_zstd.h | 2 +- src/COMPRESS/dump_xyz_gz.h | 2 +- src/COMPRESS/dump_xyz_zstd.h | 2 +- src/COMPRESS/gz_file_writer.h | 22 +- src/COMPRESS/zstd_file_writer.h | 29 +- src/CORESHELL/compute_temp_cs.h | 6 +- src/CORESHELL/pair_born_coul_dsf_cs.h | 2 +- src/CORESHELL/pair_born_coul_long_cs.h | 2 +- src/CORESHELL/pair_born_coul_wolf_cs.h | 2 +- src/CORESHELL/pair_buck_coul_long_cs.h | 2 +- src/CORESHELL/pair_coul_long_cs.h | 2 +- src/CORESHELL/pair_coul_wolf_cs.h | 6 +- src/CORESHELL/pair_lj_class2_coul_long_cs.h | 2 +- src/CORESHELL/pair_lj_cut_coul_long_cs.h | 2 +- src/DIPOLE/atom_vec_dipole.h | 2 +- src/DIPOLE/pair_lj_cut_dipole_cut.h | 12 +- src/DIPOLE/pair_lj_cut_dipole_long.h | 6 +- src/DIPOLE/pair_lj_long_dipole_long.h | 2 +- src/GPU/fix_gpu.h | 6 +- src/GPU/fix_nh_gpu.h | 2 +- src/GPU/fix_npt_gpu.h | 2 +- src/GPU/fix_nve_asphere_gpu.h | 2 +- src/GPU/fix_nve_gpu.h | 2 +- src/GPU/fix_nvt_gpu.h | 2 +- src/GPU/gpu_extra.h | 129 ++-- src/GPU/pair_beck_gpu.h | 4 +- src/GPU/pair_born_coul_long_cs_gpu.h | 4 +- src/GPU/pair_born_coul_long_gpu.h | 4 +- src/GPU/pair_born_coul_wolf_cs_gpu.h | 4 +- src/GPU/pair_born_coul_wolf_gpu.h | 4 +- src/GPU/pair_born_gpu.h | 4 +- src/GPU/pair_buck_coul_cut_gpu.h | 4 +- src/GPU/pair_buck_coul_long_gpu.h | 4 +- src/GPU/pair_buck_gpu.h | 4 +- src/GPU/pair_colloid_gpu.h | 4 +- src/GPU/pair_coul_cut_gpu.h | 4 +- src/GPU/pair_coul_debye_gpu.h | 4 +- src/GPU/pair_coul_dsf_gpu.h | 4 +- src/GPU/pair_coul_long_cs_gpu.h | 4 +- src/GPU/pair_coul_long_gpu.h | 4 +- src/GPU/pair_dpd_gpu.h | 4 +- src/GPU/pair_dpd_tstat_gpu.h | 4 +- src/GPU/pair_eam_alloy_gpu.h | 6 +- src/GPU/pair_eam_fs_gpu.h | 6 +- src/GPU/pair_eam_gpu.h | 5 +- src/GPU/pair_gauss_gpu.h | 4 +- src/GPU/pair_gayberne_gpu.h | 2 +- src/GPU/pair_lj96_cut_gpu.h | 4 +- src/GPU/pair_lj_charmm_coul_charmm_gpu.h | 4 +- src/GPU/pair_lj_charmm_coul_long_gpu.h | 4 +- src/GPU/pair_lj_class2_coul_long_gpu.h | 4 +- src/GPU/pair_lj_class2_gpu.h | 4 +- src/GPU/pair_lj_cubic_gpu.h | 4 +- src/GPU/pair_lj_cut_coul_cut_gpu.h | 4 +- src/GPU/pair_lj_cut_coul_debye_gpu.h | 4 +- src/GPU/pair_lj_cut_coul_dsf_gpu.h | 4 +- src/GPU/pair_lj_cut_coul_long_gpu.h | 4 +- src/GPU/pair_lj_cut_coul_msm_gpu.h | 4 +- src/GPU/pair_lj_cut_dipole_cut_gpu.h | 4 +- src/GPU/pair_lj_cut_dipole_long_gpu.h | 4 +- src/GPU/pair_lj_cut_gpu.h | 4 +- src/GPU/pair_lj_cut_tip4p_long_gpu.h | 4 +- src/GPU/pair_lj_expand_coul_long_gpu.h | 4 +- src/GPU/pair_lj_expand_gpu.h | 4 +- src/GPU/pair_lj_gromacs_gpu.h | 4 +- src/GPU/pair_lj_sdk_coul_long_gpu.h | 7 +- src/GPU/pair_lj_sdk_gpu.h | 7 +- src/GPU/pair_lj_sf_dipole_sf_gpu.h | 4 +- src/GPU/pair_mie_cut_gpu.h | 4 +- src/GPU/pair_morse_gpu.h | 4 +- src/GPU/pair_resquared_gpu.h | 2 +- src/GPU/pair_soft_gpu.h | 4 +- src/GPU/pair_sw_gpu.h | 4 +- src/GPU/pair_table_gpu.h | 4 +- src/GPU/pair_tersoff_gpu.h | 4 +- src/GPU/pair_tersoff_mod_gpu.h | 4 +- src/GPU/pair_tersoff_zbl_gpu.h | 4 +- src/GPU/pair_ufm_gpu.h | 4 +- src/GPU/pair_vashishta_gpu.h | 4 +- src/GPU/pair_yukawa_colloid_gpu.h | 4 +- src/GPU/pair_yukawa_gpu.h | 4 +- src/GPU/pair_zbl_gpu.h | 4 +- src/GPU/pppm_gpu.h | 5 +- src/GRANULAR/fix_freeze.h | 4 +- src/GRANULAR/fix_pour.h | 40 +- src/GRANULAR/fix_wall_gran.h | 36 +- src/GRANULAR/fix_wall_gran_region.h | 22 +- src/GRANULAR/pair_gran_hertz_history.h | 2 +- src/GRANULAR/pair_gran_hooke.h | 2 +- src/GRANULAR/pair_gran_hooke_history.h | 10 +- src/GRANULAR/pair_granular.h | 10 +- src/KIM/fix_store_kim.h | 12 +- src/KIM/kim_command.h | 4 +- src/KIM/kim_init.h | 7 +- src/KIM/kim_interactions.h | 5 +- src/KIM/kim_param.h | 10 +- src/KIM/kim_property.h | 10 +- src/KIM/kim_query.h | 4 +- src/KIM/kim_units.h | 6 +- src/KIM/pair_kim.h | 57 +- src/KOKKOS/angle_charmm_kokkos.h | 1 + src/KOKKOS/angle_class2_kokkos.h | 1 + src/KOKKOS/angle_cosine_kokkos.h | 1 + src/KOKKOS/angle_harmonic_kokkos.h | 1 + src/KOKKOS/atom_kokkos.h | 1 + src/KOKKOS/atom_vec_angle_kokkos.h | 1 + src/KOKKOS/atom_vec_atomic_kokkos.h | 1 + src/KOKKOS/atom_vec_bond_kokkos.h | 1 + src/KOKKOS/atom_vec_charge_kokkos.h | 1 + src/KOKKOS/atom_vec_dpd_kokkos.h | 1 + src/KOKKOS/atom_vec_full_kokkos.h | 1 + src/KOKKOS/atom_vec_hybrid_kokkos.h | 1 + src/KOKKOS/atom_vec_kokkos.h | 1 + src/KOKKOS/atom_vec_molecular_kokkos.h | 1 + src/KOKKOS/atom_vec_sphere_kokkos.h | 1 + src/KOKKOS/atom_vec_spin_kokkos.h | 1 + src/KOKKOS/bond_class2_kokkos.h | 1 + src/KOKKOS/bond_fene_kokkos.h | 1 + src/KOKKOS/bond_harmonic_kokkos.h | 1 + src/KOKKOS/comm_kokkos.h | 1 + src/KOKKOS/comm_tiled_kokkos.h | 1 + src/KOKKOS/compute_coord_atom_kokkos.h | 1 + src/KOKKOS/compute_orientorder_atom_kokkos.h | 1 + src/KOKKOS/compute_temp_kokkos.h | 1 + src/KOKKOS/dihedral_charmm_kokkos.h | 1 + src/KOKKOS/dihedral_class2_kokkos.h | 1 + src/KOKKOS/dihedral_harmonic_kokkos.h | 1 + src/KOKKOS/dihedral_opls_kokkos.h | 1 + src/KOKKOS/domain_kokkos.h | 1 + src/KOKKOS/fft3d_kokkos.h | 1 + src/KOKKOS/fftdata_kokkos.h | 1 + src/KOKKOS/fix_deform_kokkos.h | 1 + src/KOKKOS/fix_dpd_energy_kokkos.h | 1 + src/KOKKOS/fix_enforce2d_kokkos.h | 1 + src/KOKKOS/fix_eos_table_rx_kokkos.h | 1 + src/KOKKOS/fix_freeze_kokkos.h | 1 + src/KOKKOS/fix_gravity_kokkos.h | 1 + src/KOKKOS/fix_langevin_kokkos.h | 1 + src/KOKKOS/fix_minimize_kokkos.h | 1 + src/KOKKOS/fix_momentum_kokkos.h | 1 + src/KOKKOS/fix_neigh_history_kokkos.h | 1 + src/KOKKOS/fix_nh_kokkos.h | 1 + src/KOKKOS/fix_nph_kokkos.h | 1 + src/KOKKOS/fix_npt_kokkos.h | 1 + src/KOKKOS/fix_nve_kokkos.h | 1 + src/KOKKOS/fix_nve_sphere_kokkos.h | 1 + src/KOKKOS/fix_nvt_kokkos.h | 1 + src/KOKKOS/fix_property_atom_kokkos.h | 1 + src/KOKKOS/fix_qeq_reax_kokkos.h | 1 + src/KOKKOS/fix_reaxc_bonds_kokkos.h | 1 + src/KOKKOS/fix_reaxc_species_kokkos.h | 1 + src/KOKKOS/fix_rx_kokkos.h | 1 + src/KOKKOS/fix_setforce_kokkos.h | 1 + src/KOKKOS/fix_shake_kokkos.h | 1 + src/KOKKOS/fix_shardlow_kokkos.h | 1 + src/KOKKOS/fix_wall_lj93_kokkos.h | 1 + src/KOKKOS/fix_wall_reflect_kokkos.h | 1 + src/KOKKOS/gridcomm_kokkos.h | 1 + src/KOKKOS/improper_class2_kokkos.h | 1 + src/KOKKOS/improper_harmonic_kokkos.h | 1 + src/KOKKOS/kissfft_kokkos.h | 1 + src/KOKKOS/kokkos.h | 1 + src/KOKKOS/kokkos_base.h | 1 + src/KOKKOS/kokkos_base_fft.h | 1 + src/KOKKOS/kokkos_few.h | 1 + src/KOKKOS/kokkos_type.h | 1 + src/KOKKOS/math_special_kokkos.h | 1 + src/KOKKOS/memory_kokkos.h | 1 + src/KOKKOS/min_cg_kokkos.h | 1 + src/KOKKOS/min_kokkos.h | 1 + src/KOKKOS/min_linesearch_kokkos.h | 1 + src/KOKKOS/modify_kokkos.h | 1 + src/KOKKOS/nbin_kokkos.h | 1 + src/KOKKOS/nbin_ssa_kokkos.h | 1 + src/KOKKOS/neigh_bond_kokkos.h | 1 + src/KOKKOS/neigh_list_kokkos.h | 1 + src/KOKKOS/neighbor_kokkos.h | 1 + src/KOKKOS/npair_copy_kokkos.h | 1 + src/KOKKOS/npair_halffull_kokkos.h | 1 + src/KOKKOS/npair_kokkos.h | 1 + src/KOKKOS/npair_skip_kokkos.h | 1 + src/KOKKOS/npair_ssa_kokkos.h | 1 + src/KOKKOS/pack_kokkos.h | 1 + src/KOKKOS/pair_buck_coul_cut_kokkos.h | 1 + src/KOKKOS/pair_buck_coul_long_kokkos.h | 1 + src/KOKKOS/pair_buck_kokkos.h | 1 + src/KOKKOS/pair_coul_cut_kokkos.h | 1 + src/KOKKOS/pair_coul_debye_kokkos.h | 1 + src/KOKKOS/pair_coul_dsf_kokkos.h | 1 + src/KOKKOS/pair_coul_long_kokkos.h | 1 + src/KOKKOS/pair_coul_wolf_kokkos.h | 1 + src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 1 + src/KOKKOS/pair_eam_alloy_kokkos.h | 1 + src/KOKKOS/pair_eam_fs_kokkos.h | 1 + src/KOKKOS/pair_eam_kokkos.h | 1 + src/KOKKOS/pair_exp6_rx_kokkos.h | 1 + src/KOKKOS/pair_gran_hooke_history_kokkos.h | 1 + src/KOKKOS/pair_hybrid_kokkos.h | 1 + src/KOKKOS/pair_hybrid_overlay_kokkos.h | 1 + src/KOKKOS/pair_kokkos.h | 1 + ...ir_lj_charmm_coul_charmm_implicit_kokkos.h | 1 + .../pair_lj_charmm_coul_charmm_kokkos.h | 1 + src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h | 1 + src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h | 1 + src/KOKKOS/pair_lj_class2_coul_long_kokkos.h | 1 + src/KOKKOS/pair_lj_class2_kokkos.h | 1 + src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h | 1 + src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h | 1 + src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h | 1 + src/KOKKOS/pair_lj_cut_coul_long_kokkos.h | 1 + src/KOKKOS/pair_lj_cut_kokkos.h | 1 + src/KOKKOS/pair_lj_expand_kokkos.h | 1 + .../pair_lj_gromacs_coul_gromacs_kokkos.h | 1 + src/KOKKOS/pair_lj_gromacs_kokkos.h | 1 + src/KOKKOS/pair_lj_sdk_kokkos.h | 1 + src/KOKKOS/pair_morse_kokkos.h | 1 + src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 1 + src/KOKKOS/pair_reaxc_kokkos.h | 1 + src/KOKKOS/pair_snap_kokkos.h | 1 + src/KOKKOS/pair_snap_kokkos_impl.h | 1 + src/KOKKOS/pair_sw_kokkos.h | 1 + src/KOKKOS/pair_table_kokkos.h | 1 + src/KOKKOS/pair_table_rx_kokkos.h | 1 + src/KOKKOS/pair_tersoff_kokkos.h | 1 + src/KOKKOS/pair_tersoff_mod_kokkos.h | 1 + src/KOKKOS/pair_tersoff_zbl_kokkos.h | 1 + src/KOKKOS/pair_vashishta_kokkos.h | 1 + src/KOKKOS/pair_yukawa_kokkos.h | 1 + src/KOKKOS/pair_zbl_kokkos.h | 1 + src/KOKKOS/pppm_kokkos.h | 1 + src/KOKKOS/rand_pool_wrap_kokkos.h | 1 + src/KOKKOS/region_block_kokkos.h | 1 + src/KOKKOS/remap_kokkos.h | 1 + src/KOKKOS/sna_kokkos.h | 1 + src/KOKKOS/sna_kokkos_impl.h | 1 + src/KOKKOS/verlet_kokkos.h | 1 + src/KSPACE/ewald.h | 24 +- src/KSPACE/ewald_dipole.h | 9 +- src/KSPACE/ewald_dipole_spin.h | 13 +- src/KSPACE/ewald_disp.h | 24 +- src/KSPACE/fft3d.h | 60 +- src/KSPACE/fft3d_wrap.h | 10 +- src/KSPACE/fix_tune_kspace.h | 33 +- src/KSPACE/gridcomm.h | 124 ++-- src/KSPACE/kissfft.h | 642 ++++++++-------- src/KSPACE/msm.h | 74 +- src/KSPACE/msm_cg.h | 2 +- src/KSPACE/pair_born_coul_long.h | 10 +- src/KSPACE/pair_born_coul_msm.h | 4 +- src/KSPACE/pair_buck_coul_long.h | 10 +- src/KSPACE/pair_buck_coul_msm.h | 3 +- src/KSPACE/pair_buck_long_coul_long.h | 2 +- src/KSPACE/pair_coul_long.h | 4 +- src/KSPACE/pair_coul_msm.h | 4 +- src/KSPACE/pair_lj_charmm_coul_long.h | 14 +- src/KSPACE/pair_lj_charmm_coul_msm.h | 3 +- src/KSPACE/pair_lj_charmmfsw_coul_long.h | 20 +- src/KSPACE/pair_lj_cut_coul_long.h | 12 +- src/KSPACE/pair_lj_cut_coul_msm.h | 3 +- src/KSPACE/pair_lj_cut_tip4p_long.h | 16 +- src/KSPACE/pair_lj_long_coul_long.h | 2 +- src/KSPACE/pair_lj_long_tip4p_long.h | 17 +- src/KSPACE/pair_tip4p_long.h | 16 +- src/KSPACE/pppm.h | 88 ++- src/KSPACE/pppm_cg.h | 2 +- src/KSPACE/pppm_dipole.h | 28 +- src/KSPACE/pppm_dipole_spin.h | 12 +- src/KSPACE/pppm_disp.h | 285 ++++--- src/KSPACE/pppm_disp_tip4p.h | 9 +- src/KSPACE/pppm_stagger.h | 23 +- src/KSPACE/pppm_tip4p.h | 4 +- src/KSPACE/remap.h | 59 +- src/KSPACE/remap_wrap.h | 6 +- src/LATTE/fix_latte.h | 6 +- src/MANYBODY/fix_qeq_comb.h | 12 +- src/MANYBODY/pair_adp.h | 28 +- src/MANYBODY/pair_airebo.h | 118 ++- src/MANYBODY/pair_airebo_morse.h | 2 +- src/MANYBODY/pair_atm.h | 8 +- src/MANYBODY/pair_bop.h | 13 +- src/MANYBODY/pair_comb.h | 104 ++- src/MANYBODY/pair_comb3.h | 165 ++--- src/MANYBODY/pair_eam.h | 41 +- src/MANYBODY/pair_eam_alloy.h | 2 +- src/MANYBODY/pair_eam_cd.h | 126 ++-- src/MANYBODY/pair_eam_fs.h | 2 +- src/MANYBODY/pair_eam_he.h | 2 +- src/MANYBODY/pair_eim.h | 49 +- src/MANYBODY/pair_gw.h | 71 +- src/MANYBODY/pair_gw_zbl.h | 8 +- src/MANYBODY/pair_lcbop.h | 99 ++- src/MANYBODY/pair_nb3b_harmonic.h | 14 +- src/MANYBODY/pair_polymorphic.h | 39 +- src/MANYBODY/pair_rebo.h | 2 +- src/MANYBODY/pair_sw.h | 30 +- src/MANYBODY/pair_tersoff.h | 71 +- src/MANYBODY/pair_tersoff_mod.h | 31 +- src/MANYBODY/pair_tersoff_mod_c.h | 4 +- src/MANYBODY/pair_tersoff_zbl.h | 8 +- src/MANYBODY/pair_vashishta.h | 33 +- src/MANYBODY/pair_vashishta_table.h | 6 +- src/MC/fix_atom_swap.h | 28 +- src/MC/fix_bond_break.h | 22 +- src/MC/fix_bond_create.h | 34 +- src/MC/fix_bond_create_angle.h | 2 +- src/MC/fix_bond_swap.h | 8 +- src/MC/fix_charge_regulation.h | 145 ++-- src/MC/fix_gcmc.h | 68 +- src/MC/fix_tfmc.h | 2 +- src/MC/fix_widom.h | 44 +- src/MC/pair_dsmc.h | 10 +- src/MESSAGE/fix_client_md.h | 6 +- src/MESSAGE/message.h | 4 +- src/MESSAGE/server.h | 4 +- src/MESSAGE/server_mc.h | 2 +- src/MESSAGE/server_md.h | 4 +- src/MISC/compute_msd_nongauss.h | 2 +- src/MISC/compute_ti.h | 6 +- src/MISC/dump_xtc.h | 12 +- src/MISC/fix_deposit.h | 24 +- src/MISC/fix_efield.h | 14 +- src/MISC/fix_evaporate.h | 6 +- src/MISC/fix_gld.h | 4 +- src/MISC/fix_oneway.h | 2 +- src/MISC/fix_orient_bcc.h | 50 +- src/MISC/fix_orient_fcc.h | 34 +- src/MISC/fix_thermal_conductivity.h | 14 +- src/MISC/fix_ttm.h | 18 +- src/MISC/fix_viscosity.h | 14 +- src/MISC/pair_nm_cut.h | 6 +- src/MISC/pair_nm_cut_coul_cut.h | 12 +- src/MISC/pair_nm_cut_coul_long.h | 12 +- src/MISC/xdr_compat.h | 164 ++--- src/MLIAP/compute_mliap.h | 11 +- src/MLIAP/mliap_data.h | 68 +- src/MLIAP/mliap_descriptor.h | 34 +- src/MLIAP/mliap_descriptor_snap.h | 29 +- src/MLIAP/mliap_model.h | 40 +- src/MLIAP/mliap_model_linear.h | 18 +- src/MLIAP/mliap_model_nn.h | 53 +- src/MLIAP/mliap_model_python.h | 27 +- src/MLIAP/mliap_model_quadratic.h | 17 +- src/MLIAP/pair_mliap.h | 17 +- src/MOLECULE/angle_charmm.h | 4 +- src/MOLECULE/angle_cosine.h | 2 +- src/MOLECULE/angle_cosine_delta.h | 2 +- src/MOLECULE/angle_cosine_periodic.h | 4 +- src/MOLECULE/angle_cosine_squared.h | 4 +- src/MOLECULE/angle_harmonic.h | 4 +- src/MOLECULE/angle_table.h | 16 +- src/MOLECULE/atom_vec_angle.h | 12 +- src/MOLECULE/atom_vec_bond.h | 2 +- src/MOLECULE/atom_vec_full.h | 13 +- src/MOLECULE/atom_vec_molecular.h | 13 +- src/MOLECULE/atom_vec_template.h | 4 +- src/MOLECULE/bond_gromos.h | 4 +- src/MOLECULE/bond_harmonic.h | 4 +- src/MOLECULE/bond_morse.h | 4 +- src/MOLECULE/bond_nonlinear.h | 4 +- src/MOLECULE/bond_quartic.h | 4 +- src/MOLECULE/bond_table.h | 18 +- src/MOLECULE/dihedral_charmm.h | 10 +- src/MOLECULE/dihedral_charmmfsw.h | 16 +- src/MOLECULE/dihedral_harmonic.h | 6 +- src/MOLECULE/dihedral_helix.h | 4 +- src/MOLECULE/dihedral_multi_harmonic.h | 4 +- src/MOLECULE/dihedral_opls.h | 4 +- src/MOLECULE/fix_cmap.h | 27 +- src/MOLECULE/improper_cvff.h | 4 +- src/MOLECULE/improper_harmonic.h | 4 +- src/MOLECULE/improper_umbrella.h | 2 +- src/MOLECULE/pair_hbond_dreiding_lj.h | 22 +- src/MOLECULE/pair_hbond_dreiding_morse.h | 4 +- src/MOLECULE/pair_lj_charmm_coul_charmm.h | 14 +- .../pair_lj_charmm_coul_charmm_implicit.h | 2 +- .../pair_lj_charmmfsw_coul_charmmfsh.h | 18 +- src/MOLECULE/pair_lj_cut_tip4p_cut.h | 28 +- src/MOLECULE/pair_tip4p_cut.h | 20 +- src/MPIIO/dump_atom_mpiio.h | 26 +- src/MPIIO/dump_cfg_mpiio.h | 17 +- src/MPIIO/dump_custom_mpiio.h | 20 +- src/MPIIO/dump_xyz_mpiio.h | 19 +- src/MPIIO/restart_mpiio.h | 8 +- src/MSCG/fix_mscg.h | 14 +- src/OPT/pair_eam_alloy_opt.h | 2 +- src/OPT/pair_eam_fs_opt.h | 2 +- src/OPT/pair_eam_opt.h | 4 +- src/OPT/pair_lj_charmm_coul_long_opt.h | 4 +- src/OPT/pair_lj_cut_coul_long_opt.h | 6 +- src/OPT/pair_lj_cut_opt.h | 4 +- src/OPT/pair_lj_cut_tip4p_long_opt.h | 14 +- src/OPT/pair_lj_long_coul_long_opt.h | 14 +- src/OPT/pair_morse_opt.h | 4 +- src/OPT/pair_ufm_opt.h | 4 +- src/PERI/atom_vec_peri.h | 5 +- src/PERI/compute_damage_atom.h | 2 +- src/PERI/compute_dilatation_atom.h | 5 +- src/PERI/compute_plasticity_atom.h | 2 +- src/PERI/fix_peri_neigh.h | 31 +- src/PERI/pair_peri_eps.h | 4 +- src/PERI/pair_peri_lps.h | 4 +- src/PERI/pair_peri_pmb.h | 2 +- src/PERI/pair_peri_ves.h | 3 +- src/PLUGIN/plugin.h | 33 +- src/POEMS/fix_poems.h | 53 +- src/PYTHON/fix_python_invoke.h | 7 +- src/PYTHON/fix_python_move.h | 4 +- src/PYTHON/pair_python.h | 8 +- src/PYTHON/python_impl.h | 12 +- src/PYTHON/python_utils.h | 29 +- src/QEQ/fix_qeq.h | 38 +- src/QEQ/fix_qeq_dynamic.h | 2 +- src/QEQ/fix_qeq_fire.h | 2 +- src/QEQ/fix_qeq_point.h | 3 +- src/QEQ/fix_qeq_shielded.h | 5 +- src/QEQ/fix_qeq_slater.h | 4 +- src/REPLICA/compute_event_displace.h | 3 +- src/REPLICA/fix_event.h | 18 +- src/REPLICA/fix_event_hyper.h | 14 +- src/REPLICA/fix_event_prd.h | 15 +- src/REPLICA/fix_event_tad.h | 11 +- src/REPLICA/fix_hyper.h | 2 +- src/REPLICA/fix_hyper_global.h | 48 +- src/REPLICA/fix_hyper_local.h | 152 ++-- src/REPLICA/fix_neb.h | 39 +- src/REPLICA/hyper.h | 16 +- src/REPLICA/neb.h | 34 +- src/REPLICA/prd.h | 24 +- src/REPLICA/tad.h | 50 +- src/REPLICA/temper.h | 34 +- src/REPLICA/verlet_split.h | 16 +- src/RIGID/compute_erotate_rigid.h | 2 +- src/RIGID/compute_ke_rigid.h | 2 +- src/RIGID/compute_rigid_local.h | 2 +- src/RIGID/fix_ehex.h | 35 +- src/RIGID/fix_rattle.h | 14 +- src/RIGID/fix_rigid.h | 119 ++- src/RIGID/fix_rigid_nh.h | 60 +- src/RIGID/fix_rigid_nh_small.h | 60 +- src/RIGID/fix_rigid_nph.h | 3 +- src/RIGID/fix_rigid_nph_small.h | 3 +- src/RIGID/fix_rigid_npt.h | 3 +- src/RIGID/fix_rigid_npt_small.h | 3 +- src/RIGID/fix_rigid_nve.h | 2 +- src/RIGID/fix_rigid_nve_small.h | 2 +- src/RIGID/fix_rigid_nvt.h | 2 +- src/RIGID/fix_rigid_nvt_small.h | 2 +- src/RIGID/fix_rigid_small.h | 134 ++-- src/RIGID/fix_shake.h | 100 +-- src/RIGID/rigid_const.h | 9 +- src/SHOCK/fix_append_atoms.h | 8 +- src/SHOCK/fix_msst.h | 86 +-- src/SHOCK/fix_nphug.h | 10 +- src/SHOCK/fix_wall_piston.h | 12 +- src/SNAP/compute_sna_atom.h | 6 +- src/SNAP/compute_snad_atom.h | 6 +- src/SNAP/compute_snap.h | 6 +- src/SNAP/compute_snav_atom.h | 6 +- src/SNAP/pair_snap.h | 32 +- src/SNAP/sna.h | 84 +-- src/SPIN/atom_vec_spin.h | 4 +- src/SPIN/compute_spin.h | 14 +- src/SPIN/fix_langevin_spin.h | 17 +- src/SPIN/fix_neb_spin.h | 49 +- src/SPIN/fix_nve_spin.h | 42 +- src/SPIN/fix_precession_spin.h | 35 +- src/SPIN/fix_setforce_spin.h | 2 +- src/SPIN/min_spin.h | 11 +- src/SPIN/min_spin_cg.h | 34 +- src/SPIN/min_spin_lbfgs.h | 36 +- src/SPIN/neb_spin.h | 34 +- src/SPIN/pair_spin.h | 19 +- src/SPIN/pair_spin_dipole_cut.h | 22 +- src/SPIN/pair_spin_dipole_long.h | 22 +- src/SPIN/pair_spin_dmi.h | 12 +- src/SPIN/pair_spin_exchange.h | 16 +- src/SPIN/pair_spin_exchange_biquadratic.h | 23 +- src/SPIN/pair_spin_magelec.h | 10 +- src/SPIN/pair_spin_neel.h | 15 +- src/SRD/fix_srd.h | 177 +++-- src/SRD/fix_wall_srd.h | 6 +- src/STUBS/mpi.cpp | 186 +++-- src/STUBS/mpi.h | 94 +-- src/USER-ADIOS/dump_atom_adios.h | 28 +- src/USER-ADIOS/dump_custom_adios.h | 28 +- src/USER-ADIOS/reader_adios.h | 53 +- src/USER-ATC/fix_atc.h | 146 ++-- src/USER-AWPMD/atom_vec_wavepacket.h | 6 +- src/USER-AWPMD/fix_nve_awpmd.h | 4 +- src/USER-AWPMD/pair_awpmd_cut.h | 22 +- src/USER-BOCS/compute_pressure_bocs.h | 35 +- src/USER-BOCS/fix_bocs.h | 127 ++-- src/USER-BROWNIAN/fix_brownian.h | 5 +- src/USER-BROWNIAN/fix_brownian_asphere.h | 2 +- src/USER-BROWNIAN/fix_brownian_sphere.h | 5 +- src/USER-BROWNIAN/fix_propel_self.h | 2 +- src/USER-CGDNA/bond_oxdna2_fene.h | 5 +- src/USER-CGDNA/bond_oxdna_fene.h | 7 +- src/USER-CGDNA/bond_oxrna2_fene.h | 5 +- src/USER-CGDNA/fix_nve_dot.h | 22 +- src/USER-CGDNA/fix_nve_dotc_langevin.h | 31 +- src/USER-CGDNA/mf_oxdna.h | 217 +++--- src/USER-CGDNA/pair_oxdna2_coaxstk.h | 2 +- src/USER-CGDNA/pair_oxdna2_dh.h | 11 +- src/USER-CGDNA/pair_oxdna2_excv.h | 5 +- src/USER-CGDNA/pair_oxdna_coaxstk.h | 2 +- src/USER-CGDNA/pair_oxdna_excv.h | 6 +- src/USER-CGDNA/pair_oxdna_hbond.h | 2 +- src/USER-CGDNA/pair_oxdna_stk.h | 2 +- src/USER-CGDNA/pair_oxdna_xstk.h | 2 +- src/USER-CGDNA/pair_oxrna2_dh.h | 6 +- src/USER-CGDNA/pair_oxrna2_excv.h | 5 +- src/USER-CGDNA/pair_oxrna2_hbond.h | 2 +- src/USER-CGDNA/pair_oxrna2_stk.h | 2 +- src/USER-CGDNA/pair_oxrna2_xstk.h | 2 +- src/USER-CGSDK/angle_sdk.h | 13 +- src/USER-CGSDK/lj_sdk_common.h | 23 +- src/USER-CGSDK/pair_lj_sdk.h | 9 +- src/USER-CGSDK/pair_lj_sdk_coul_long.h | 11 +- src/USER-CGSDK/pair_lj_sdk_coul_msm.h | 7 +- src/USER-COLVARS/colvarproxy_lammps.h | 46 +- src/USER-COLVARS/fix_colvars.h | 55 +- src/USER-COLVARS/group_ndx.h | 5 +- src/USER-COLVARS/ndx_group.h | 5 +- src/USER-DIFFRACTION/compute_saed.h | 41 +- src/USER-DIFFRACTION/compute_saed_consts.h | 619 ++++++---------- src/USER-DIFFRACTION/compute_xrd.h | 29 +- src/USER-DIFFRACTION/compute_xrd_consts.h | 696 ++++++------------ src/USER-DIFFRACTION/fix_saed_vtk.h | 40 +- src/USER-DPD/atom_vec_dpd.h | 10 +- src/USER-DPD/compute_dpd.h | 3 +- src/USER-DPD/compute_dpd_atom.h | 2 +- src/USER-DPD/fix_dpd_energy.h | 2 +- src/USER-DPD/fix_eos_cv.h | 2 +- src/USER-DPD/fix_eos_table.h | 17 +- src/USER-DPD/fix_eos_table_rx.h | 22 +- src/USER-DPD/fix_rx.h | 69 +- src/USER-DPD/fix_shardlow.h | 15 +- src/USER-DPD/nbin_ssa.h | 60 +- src/USER-DPD/npair_half_bin_newton_ssa.h | 3 +- src/USER-DPD/nstencil_half_bin_2d_ssa.h | 2 +- src/USER-DPD/nstencil_half_bin_3d_ssa.h | 2 +- src/USER-DPD/nstencil_ssa.h | 2 +- src/USER-DPD/pair_dpd_fdt.h | 3 +- src/USER-DPD/pair_dpd_fdt_energy.h | 7 +- src/USER-DPD/pair_exp6_rx.h | 30 +- src/USER-DPD/pair_multi_lucy.h | 19 +- src/USER-DPD/pair_multi_lucy_rx.h | 20 +- src/USER-DPD/pair_table_rx.h | 4 +- src/USER-DPD/random_external_state.h | 169 +++-- src/USER-DRUDE/compute_temp_drude.h | 5 +- src/USER-DRUDE/fix_drude.h | 13 +- src/USER-DRUDE/fix_drude_transform.h | 11 +- src/USER-DRUDE/fix_langevin_drude.h | 13 +- src/USER-DRUDE/fix_tgnh_drude.h | 110 +-- src/USER-DRUDE/fix_tgnpt_drude.h | 2 +- src/USER-DRUDE/fix_tgnvt_drude.h | 4 +- src/USER-DRUDE/pair_coul_tt.h | 10 +- src/USER-DRUDE/pair_lj_cut_thole_long.h | 16 +- src/USER-DRUDE/pair_thole.h | 8 +- src/USER-EFF/atom_vec_electron.h | 6 +- src/USER-EFF/compute_ke_atom_eff.h | 3 +- src/USER-EFF/compute_ke_eff.h | 4 +- src/USER-EFF/compute_temp_deform_eff.h | 8 +- src/USER-EFF/compute_temp_eff.h | 2 +- src/USER-EFF/compute_temp_region_eff.h | 2 +- src/USER-EFF/fix_langevin_eff.h | 2 +- src/USER-EFF/fix_nh_eff.h | 2 +- src/USER-EFF/fix_nph_eff.h | 2 +- src/USER-EFF/fix_npt_eff.h | 2 +- src/USER-EFF/fix_nve_eff.h | 4 +- src/USER-EFF/fix_nvt_eff.h | 2 +- src/USER-EFF/fix_nvt_sllod_eff.h | 2 +- src/USER-EFF/fix_temp_rescale_eff.h | 6 +- src/USER-EFF/pair_eff_cut.h | 8 +- src/USER-EFF/pair_eff_inline.h | 485 ++++++------ src/USER-FEP/compute_fep.h | 16 +- src/USER-FEP/fix_adapt_fep.h | 24 +- src/USER-FEP/pair_coul_cut_soft.h | 2 +- src/USER-FEP/pair_coul_long_soft.h | 6 +- src/USER-FEP/pair_lj_charmm_coul_long_soft.h | 14 +- src/USER-FEP/pair_lj_class2_coul_cut_soft.h | 12 +- src/USER-FEP/pair_lj_class2_coul_long_soft.h | 10 +- src/USER-FEP/pair_lj_class2_soft.h | 4 +- src/USER-FEP/pair_lj_cut_coul_cut_soft.h | 12 +- src/USER-FEP/pair_lj_cut_coul_long_soft.h | 12 +- src/USER-FEP/pair_lj_cut_soft.h | 6 +- src/USER-FEP/pair_lj_cut_tip4p_long_soft.h | 16 +- src/USER-FEP/pair_morse_soft.h | 4 +- src/USER-FEP/pair_tip4p_long_soft.h | 16 +- src/USER-H5MD/dump_h5md.h | 10 +- src/USER-INTEL/angle_charmm_intel.h | 1 + src/USER-INTEL/angle_harmonic_intel.h | 1 + src/USER-INTEL/bond_fene_intel.h | 1 + src/USER-INTEL/bond_harmonic_intel.h | 1 + src/USER-INTEL/dihedral_charmm_intel.h | 1 + src/USER-INTEL/dihedral_fourier_intel.h | 1 + src/USER-INTEL/dihedral_harmonic_intel.h | 1 + src/USER-INTEL/dihedral_opls_intel.h | 1 + src/USER-INTEL/fix_intel.h | 1 + src/USER-INTEL/fix_nh_intel.h | 1 + src/USER-INTEL/fix_npt_intel.h | 1 + src/USER-INTEL/fix_nve_asphere_intel.h | 1 + src/USER-INTEL/fix_nve_intel.h | 1 + src/USER-INTEL/fix_nvt_intel.h | 1 + src/USER-INTEL/fix_nvt_sllod_intel.h | 1 + src/USER-INTEL/improper_cvff_intel.h | 1 + src/USER-INTEL/improper_harmonic_intel.h | 1 + src/USER-INTEL/intel_buffers.h | 1 + src/USER-INTEL/intel_intrinsics.h | 1 + src/USER-INTEL/intel_intrinsics_airebo.h | 1 + src/USER-INTEL/intel_preprocess.h | 1 + src/USER-INTEL/intel_simd.h | 1 + src/USER-INTEL/math_extra_intel.h | 1 + src/USER-INTEL/nbin_intel.h | 1 + src/USER-INTEL/npair_full_bin_ghost_intel.h | 1 + src/USER-INTEL/npair_full_bin_intel.h | 1 + src/USER-INTEL/npair_half_bin_newton_intel.h | 1 + .../npair_half_bin_newton_tri_intel.h | 1 + src/USER-INTEL/npair_halffull_newtoff_intel.h | 1 + src/USER-INTEL/npair_halffull_newton_intel.h | 1 + src/USER-INTEL/npair_intel.h | 1 + src/USER-INTEL/npair_skip_intel.h | 1 + src/USER-INTEL/pair_airebo_intel.h | 1 + src/USER-INTEL/pair_airebo_morse_intel.h | 1 + src/USER-INTEL/pair_buck_coul_cut_intel.h | 1 + src/USER-INTEL/pair_buck_coul_long_intel.h | 1 + src/USER-INTEL/pair_buck_intel.h | 1 + src/USER-INTEL/pair_dpd_intel.h | 1 + src/USER-INTEL/pair_eam_alloy_intel.h | 1 + src/USER-INTEL/pair_eam_fs_intel.h | 1 + src/USER-INTEL/pair_eam_intel.h | 1 + src/USER-INTEL/pair_gayberne_intel.h | 1 + .../pair_lj_charmm_coul_charmm_intel.h | 1 + .../pair_lj_charmm_coul_long_intel.h | 1 + src/USER-INTEL/pair_lj_cut_coul_long_intel.h | 1 + src/USER-INTEL/pair_lj_cut_intel.h | 1 + src/USER-INTEL/pair_lj_long_coul_long_intel.h | 1 + src/USER-INTEL/pair_rebo_intel.h | 1 + src/USER-INTEL/pair_sw_intel.h | 1 + src/USER-INTEL/pair_tersoff_intel.h | 1 + src/USER-INTEL/pppm_disp_intel.h | 1 + src/USER-INTEL/pppm_intel.h | 1 + src/USER-INTEL/verlet_lrt_intel.h | 1 + src/USER-LB/fix_lb_fluid.h | 226 +++--- src/USER-LB/fix_lb_momentum.h | 4 +- src/USER-LB/fix_lb_pc.h | 7 +- src/USER-LB/fix_lb_rigid_pc_sphere.h | 51 +- src/USER-LB/fix_lb_viscous.h | 2 +- src/USER-MANIFOLD/fix_manifoldforce.h | 9 +- src/USER-MANIFOLD/fix_nve_manifold_rattle.h | 126 ++-- src/USER-MANIFOLD/fix_nvt_manifold_rattle.h | 73 +- src/USER-MANIFOLD/manifold.h | 38 +- src/USER-MANIFOLD/manifold_cylinder.h | 17 +- src/USER-MANIFOLD/manifold_cylinder_dent.h | 15 +- src/USER-MANIFOLD/manifold_dumbbell.h | 18 +- src/USER-MANIFOLD/manifold_ellipsoid.h | 15 +- src/USER-MANIFOLD/manifold_factory.h | 65 +- src/USER-MANIFOLD/manifold_gaussian_bump.h | 37 +- src/USER-MANIFOLD/manifold_plane.h | 17 +- src/USER-MANIFOLD/manifold_plane_wiggle.h | 15 +- src/USER-MANIFOLD/manifold_sphere.h | 40 +- src/USER-MANIFOLD/manifold_spine.h | 26 +- src/USER-MANIFOLD/manifold_supersphere.h | 28 +- src/USER-MANIFOLD/manifold_thylakoid.cpp | 115 +-- src/USER-MANIFOLD/manifold_thylakoid.h | 42 +- src/USER-MANIFOLD/manifold_thylakoid_shared.h | 28 +- src/USER-MANIFOLD/manifold_torus.h | 18 +- src/USER-MEAMC/meam.h | 135 ++-- src/USER-MEAMC/pair_meamc.h | 12 +- src/USER-MESODPD/atom_vec_edpd.h | 4 +- src/USER-MESODPD/atom_vec_mdpd.h | 4 +- src/USER-MESODPD/atom_vec_tdpd.h | 2 +- src/USER-MESODPD/compute_edpd_temp_atom.h | 2 +- src/USER-MESODPD/compute_tdpd_cc_atom.h | 2 +- src/USER-MESODPD/fix_edpd_source.h | 2 +- src/USER-MESODPD/fix_mvv_dpd.h | 2 +- src/USER-MESODPD/fix_mvv_edpd.h | 2 +- src/USER-MESODPD/fix_mvv_tdpd.h | 2 +- src/USER-MESODPD/fix_tdpd_source.h | 2 +- src/USER-MESODPD/pair_edpd.h | 8 +- src/USER-MESODPD/pair_mdpd.h | 8 +- src/USER-MESODPD/pair_mdpd_rhosum.h | 2 +- src/USER-MESODPD/pair_tdpd.h | 12 +- src/USER-MESONT/atom_vec_mesont.h | 2 +- src/USER-MESONT/compute_mesont.h | 4 +- src/USER-MESONT/export_mesont.h | 41 +- src/USER-MESONT/pair_mesocnt.h | 86 ++- src/USER-MESONT/pair_mesont_tpm.h | 12 +- src/USER-MGPT/mgpt_bgmul_7.c.h | 1 + src/USER-MGPT/mgpt_linalg.h | 1 + src/USER-MGPT/mgpt_mmul3_538.c.h | 1 + src/USER-MGPT/mgpt_mmul3_748.c.h | 1 + src/USER-MGPT/mgpt_mmul3d_526.c.h | 1 + src/USER-MGPT/mgpt_mmul3d_744.c.h | 1 + src/USER-MGPT/mgpt_mmul_bg_552.c.h | 1 + src/USER-MGPT/mgpt_mmul_bg_722.c.h | 1 + src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h | 1 + src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h | 1 + src/USER-MGPT/mgpt_readpot.h | 1 + src/USER-MGPT/mgpt_splinetab.h | 1 + src/USER-MGPT/mgpt_ttr_5022.c.h | 1 + src/USER-MGPT/mgpt_ttr_5042.c.h | 1 + src/USER-MGPT/mgpt_ttr_5123.c.h | 1 + src/USER-MGPT/mgpt_ttr_5141.c.h | 1 + src/USER-MGPT/mgpt_ttr_7022.c.h | 1 + src/USER-MGPT/mgpt_ttr_7042.c.h | 1 + src/USER-MGPT/mgpt_ttr_7123.c.h | 1 + src/USER-MGPT/mgpt_ttr_7141.c.h | 1 + src/USER-MGPT/pair_mgpt.h | 1 + src/USER-MISC/angle_cosine_shift.h | 2 +- src/USER-MISC/angle_cosine_shift_exp.h | 4 +- src/USER-MISC/angle_dipole.h | 4 +- src/USER-MISC/angle_fourier.h | 4 +- src/USER-MISC/angle_fourier_simple.h | 4 +- src/USER-MISC/angle_gaussian.h | 4 +- src/USER-MISC/angle_quartic.h | 2 +- src/USER-MISC/bond_gaussian.h | 4 +- src/USER-MISC/bond_harmonic_shift.h | 4 +- src/USER-MISC/bond_harmonic_shift_cut.h | 4 +- src/USER-MISC/bond_special.h | 6 +- src/USER-MISC/compute_ackland_atom.h | 4 +- src/USER-MISC/compute_basal_atom.h | 4 +- src/USER-MISC/compute_cnp_atom.h | 16 +- src/USER-MISC/compute_entropy_atom.h | 4 +- src/USER-MISC/compute_gyration_shape.h | 4 +- src/USER-MISC/compute_gyration_shape_chunk.h | 5 +- src/USER-MISC/compute_hma.h | 11 +- src/USER-MISC/compute_momentum.h | 2 +- src/USER-MISC/compute_pressure_cylinder.h | 18 +- src/USER-MISC/compute_pressure_grem.h | 4 +- src/USER-MISC/compute_stress_mop.h | 37 +- src/USER-MISC/compute_stress_mop_profile.h | 47 +- src/USER-MISC/compute_temp_rotate.h | 11 +- src/USER-MISC/compute_viscosity_cos.h | 2 +- src/USER-MISC/dihedral_cosine_shift_exp.h | 4 +- src/USER-MISC/dihedral_fourier.h | 6 +- src/USER-MISC/dihedral_nharmonic.h | 2 +- src/USER-MISC/dihedral_quadratic.h | 6 +- src/USER-MISC/dihedral_spherical.h | 7 +- src/USER-MISC/dihedral_table.h | 66 +- src/USER-MISC/dihedral_table_cut.h | 4 +- src/USER-MISC/fix_accelerate_cos.h | 8 +- src/USER-MISC/fix_addtorque.h | 10 +- src/USER-MISC/fix_ave_correlate_long.h | 31 +- src/USER-MISC/fix_electron_stopping.h | 21 +- src/USER-MISC/fix_electron_stopping_fit.h | 11 +- src/USER-MISC/fix_ffl.h | 3 +- src/USER-MISC/fix_filter_corotate.h | 156 ++-- src/USER-MISC/fix_flow_gauss.h | 47 +- src/USER-MISC/fix_gle.h | 6 +- src/USER-MISC/fix_grem.h | 10 +- src/USER-MISC/fix_imd.h | 64 +- src/USER-MISC/fix_ipi.h | 10 +- src/USER-MISC/fix_momentum_chunk.h | 11 +- src/USER-MISC/fix_npt_cauchy.h | 160 ++-- src/USER-MISC/fix_nvk.h | 4 +- src/USER-MISC/fix_orient_eco.h | 83 ++- src/USER-MISC/fix_pafi.h | 18 +- src/USER-MISC/fix_pimd.h | 21 +- src/USER-MISC/fix_rhok.h | 44 +- src/USER-MISC/fix_smd.h | 16 +- src/USER-MISC/fix_srp.h | 4 +- src/USER-MISC/fix_ti_spring.h | 60 +- src/USER-MISC/fix_ttm_mod.h | 32 +- src/USER-MISC/fix_wall_ees.h | 4 +- src/USER-MISC/fix_wall_reflect_stochastic.h | 6 +- src/USER-MISC/fix_wall_region_ees.h | 11 +- src/USER-MISC/improper_cossq.h | 2 +- src/USER-MISC/improper_distance.h | 5 +- src/USER-MISC/improper_fourier.h | 9 +- src/USER-MISC/improper_ring.h | 4 +- src/USER-MISC/pair_agni.h | 17 +- src/USER-MISC/pair_buck_mdf.h | 10 +- src/USER-MISC/pair_cosine_squared.h | 5 +- src/USER-MISC/pair_coul_diel.h | 2 +- src/USER-MISC/pair_coul_shield.h | 54 +- src/USER-MISC/pair_coul_slater_cut.h | 2 +- src/USER-MISC/pair_coul_slater_long.h | 4 +- src/USER-MISC/pair_dpd_ext.h | 10 +- src/USER-MISC/pair_dpd_ext_tstat.h | 4 +- src/USER-MISC/pair_drip.h | 68 +- src/USER-MISC/pair_e3b.h | 34 +- src/USER-MISC/pair_edip.h | 8 +- src/USER-MISC/pair_edip_multi.h | 30 +- src/USER-MISC/pair_extep.h | 91 +-- src/USER-MISC/pair_gauss_cut.h | 6 +- src/USER-MISC/pair_ilp_graphene_hbn.h | 89 +-- src/USER-MISC/pair_kolmogorov_crespi_full.h | 89 +-- src/USER-MISC/pair_kolmogorov_crespi_z.h | 13 +- src/USER-MISC/pair_lebedeva_z.h | 13 +- src/USER-MISC/pair_lennard_mdf.h | 10 +- src/USER-MISC/pair_list.h | 34 +- src/USER-MISC/pair_lj_expand_coul_long.h | 12 +- src/USER-MISC/pair_lj_mdf.h | 10 +- src/USER-MISC/pair_lj_sf_dipole_sf.h | 12 +- src/USER-MISC/pair_local_density.h | 81 +- src/USER-MISC/pair_meam_spline.h | 179 ++--- src/USER-MISC/pair_meam_sw_spline.h | 362 ++++----- src/USER-MISC/pair_momb.h | 6 +- src/USER-MISC/pair_morse_smooth_linear.h | 4 +- src/USER-MISC/pair_srp.h | 10 +- src/USER-MISC/pair_tersoff_table.h | 21 +- src/USER-MISC/pair_wf_cut.h | 8 +- src/USER-MISC/temper_grem.h | 36 +- src/USER-MISC/temper_npt.h | 34 +- src/USER-MOFFF/angle_class2_p6.h | 10 +- src/USER-MOFFF/angle_cosine_buck6d.h | 10 +- src/USER-MOFFF/improper_inversion_harmonic.h | 16 +- src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h | 12 +- src/USER-MOFFF/pair_buck6d_coul_gauss_long.h | 10 +- src/USER-MOLFILE/dump_molfile.h | 20 +- src/USER-MOLFILE/molfile_interface.h | 109 +-- src/USER-MOLFILE/reader_molfile.h | 26 +- src/USER-NETCDF/dump_netcdf.h | 40 +- src/USER-NETCDF/dump_netcdf_mpiio.h | 36 +- src/USER-OMP/angle_charmm_omp.h | 4 +- src/USER-OMP/angle_class2_omp.h | 4 +- src/USER-OMP/angle_cosine_delta_omp.h | 4 +- src/USER-OMP/angle_cosine_omp.h | 4 +- src/USER-OMP/angle_cosine_periodic_omp.h | 4 +- src/USER-OMP/angle_cosine_shift_exp_omp.h | 4 +- src/USER-OMP/angle_cosine_shift_omp.h | 4 +- src/USER-OMP/angle_cosine_squared_omp.h | 4 +- src/USER-OMP/angle_dipole_omp.h | 5 +- src/USER-OMP/angle_fourier_omp.h | 4 +- src/USER-OMP/angle_fourier_simple_omp.h | 4 +- src/USER-OMP/angle_harmonic_omp.h | 4 +- src/USER-OMP/angle_quartic_omp.h | 4 +- src/USER-OMP/angle_sdk_omp.h | 4 +- src/USER-OMP/angle_table_omp.h | 4 +- src/USER-OMP/bond_class2_omp.h | 4 +- src/USER-OMP/bond_fene_expand_omp.h | 4 +- src/USER-OMP/bond_fene_omp.h | 4 +- src/USER-OMP/bond_gromos_omp.h | 4 +- src/USER-OMP/bond_harmonic_omp.h | 4 +- src/USER-OMP/bond_harmonic_shift_cut_omp.h | 4 +- src/USER-OMP/bond_harmonic_shift_omp.h | 4 +- src/USER-OMP/bond_morse_omp.h | 4 +- src/USER-OMP/bond_nonlinear_omp.h | 4 +- src/USER-OMP/bond_quartic_omp.h | 4 +- src/USER-OMP/bond_table_omp.h | 4 +- src/USER-OMP/dihedral_charmm_omp.h | 4 +- src/USER-OMP/dihedral_class2_omp.h | 4 +- src/USER-OMP/dihedral_cosine_shift_exp_omp.h | 4 +- src/USER-OMP/dihedral_fourier_omp.h | 4 +- src/USER-OMP/dihedral_harmonic_omp.h | 4 +- src/USER-OMP/dihedral_helix_omp.h | 4 +- src/USER-OMP/dihedral_multi_harmonic_omp.h | 4 +- src/USER-OMP/dihedral_nharmonic_omp.h | 4 +- src/USER-OMP/dihedral_opls_omp.h | 4 +- src/USER-OMP/dihedral_quadratic_omp.h | 4 +- src/USER-OMP/dihedral_table_omp.h | 4 +- src/USER-OMP/ewald_omp.h | 6 +- src/USER-OMP/fix_gravity_omp.h | 2 +- src/USER-OMP/fix_neigh_history_omp.h | 2 +- src/USER-OMP/fix_nh_asphere_omp.h | 2 +- src/USER-OMP/fix_nh_omp.h | 6 +- src/USER-OMP/fix_nh_sphere_omp.h | 2 +- src/USER-OMP/fix_nph_asphere_omp.h | 2 +- src/USER-OMP/fix_nph_omp.h | 2 +- src/USER-OMP/fix_nph_sphere_omp.h | 2 +- src/USER-OMP/fix_npt_asphere_omp.h | 2 +- src/USER-OMP/fix_npt_omp.h | 2 +- src/USER-OMP/fix_npt_sphere_omp.h | 2 +- src/USER-OMP/fix_nve_omp.h | 2 +- src/USER-OMP/fix_nve_sphere_omp.h | 5 +- src/USER-OMP/fix_nvt_asphere_omp.h | 2 +- src/USER-OMP/fix_nvt_omp.h | 2 +- src/USER-OMP/fix_nvt_sllod_omp.h | 2 +- src/USER-OMP/fix_nvt_sphere_omp.h | 2 +- src/USER-OMP/fix_omp.h | 43 +- src/USER-OMP/fix_peri_neigh_omp.h | 5 +- src/USER-OMP/fix_qeq_comb_omp.h | 2 +- src/USER-OMP/fix_qeq_reax_omp.h | 18 +- src/USER-OMP/fix_rigid_nh_omp.h | 7 +- src/USER-OMP/fix_rigid_nph_omp.h | 3 +- src/USER-OMP/fix_rigid_npt_omp.h | 3 +- src/USER-OMP/fix_rigid_nve_omp.h | 2 +- src/USER-OMP/fix_rigid_nvt_omp.h | 2 +- src/USER-OMP/fix_rigid_omp.h | 5 +- src/USER-OMP/fix_rigid_small_omp.h | 7 +- src/USER-OMP/improper_class2_omp.h | 7 +- src/USER-OMP/improper_cossq_omp.h | 4 +- src/USER-OMP/improper_cvff_omp.h | 4 +- src/USER-OMP/improper_fourier_omp.h | 12 +- src/USER-OMP/improper_harmonic_omp.h | 4 +- src/USER-OMP/improper_ring_omp.h | 4 +- src/USER-OMP/improper_umbrella_omp.h | 4 +- src/USER-OMP/msm_cg_omp.h | 2 +- src/USER-OMP/msm_omp.h | 9 +- src/USER-OMP/npair_full_bin_atomonly_omp.h | 2 +- src/USER-OMP/npair_full_bin_ghost_omp.h | 2 +- src/USER-OMP/npair_full_bin_omp.h | 2 +- src/USER-OMP/npair_full_multi_old_omp.cpp | 50 +- src/USER-OMP/npair_full_multi_old_omp.h | 2 +- src/USER-OMP/npair_full_multi_omp.h | 2 +- src/USER-OMP/npair_full_nsq_ghost_omp.h | 2 +- src/USER-OMP/npair_full_nsq_omp.h | 2 +- .../npair_half_bin_atomonly_newton_omp.h | 2 +- .../npair_half_bin_newtoff_ghost_omp.h | 2 +- src/USER-OMP/npair_half_bin_newtoff_omp.h | 2 +- src/USER-OMP/npair_half_bin_newton_omp.h | 2 +- src/USER-OMP/npair_half_bin_newton_tri_omp.h | 2 +- src/USER-OMP/npair_half_multi_newtoff_omp.h | 2 +- src/USER-OMP/npair_half_multi_newton_omp.h | 2 +- .../npair_half_multi_newton_tri_omp.h | 2 +- .../npair_half_multi_old_newtoff_omp.h | 2 +- .../npair_half_multi_old_newton_omp.h | 2 +- .../npair_half_multi_old_newton_tri_omp.h | 2 +- .../npair_half_nsq_newtoff_ghost_omp.h | 2 +- src/USER-OMP/npair_half_nsq_newtoff_omp.h | 2 +- src/USER-OMP/npair_half_nsq_newton_omp.h | 2 +- .../npair_half_respa_bin_newtoff_omp.h | 2 +- .../npair_half_respa_bin_newton_omp.h | 2 +- .../npair_half_respa_bin_newton_tri_omp.h | 2 +- .../npair_half_respa_nsq_newtoff_omp.h | 2 +- .../npair_half_respa_nsq_newton_omp.h | 2 +- .../npair_half_size_bin_newtoff_omp.h | 2 +- src/USER-OMP/npair_half_size_bin_newton_omp.h | 2 +- .../npair_half_size_bin_newton_tri_omp.h | 2 +- .../npair_half_size_multi_newtoff_omp.h | 2 +- .../npair_half_size_multi_newton_omp.h | 2 +- .../npair_half_size_multi_newton_tri_omp.h | 2 +- .../npair_half_size_multi_old_newtoff_omp.h | 2 +- .../npair_half_size_multi_old_newton_omp.h | 2 +- ...npair_half_size_multi_old_newton_tri_omp.h | 2 +- .../npair_half_size_nsq_newtoff_omp.h | 2 +- src/USER-OMP/npair_half_size_nsq_newton_omp.h | 2 +- src/USER-OMP/npair_halffull_newtoff_omp.h | 2 +- src/USER-OMP/npair_halffull_newton_omp.h | 2 +- src/USER-OMP/npair_omp.h | 39 +- src/USER-OMP/pair_adp_omp.h | 4 +- src/USER-OMP/pair_agni_omp.h | 4 +- src/USER-OMP/pair_airebo_morse_omp.h | 2 +- src/USER-OMP/pair_airebo_omp.h | 22 +- src/USER-OMP/pair_beck_omp.h | 4 +- src/USER-OMP/pair_born_coul_long_omp.h | 4 +- src/USER-OMP/pair_born_coul_msm_omp.h | 4 +- src/USER-OMP/pair_born_coul_wolf_omp.h | 4 +- src/USER-OMP/pair_born_omp.h | 4 +- src/USER-OMP/pair_brownian_omp.h | 4 +- src/USER-OMP/pair_brownian_poly_omp.h | 5 +- src/USER-OMP/pair_buck_coul_cut_omp.h | 4 +- src/USER-OMP/pair_buck_coul_long_omp.h | 4 +- src/USER-OMP/pair_buck_coul_msm_omp.h | 4 +- src/USER-OMP/pair_buck_long_coul_long_omp.h | 17 +- src/USER-OMP/pair_buck_omp.h | 4 +- src/USER-OMP/pair_colloid_omp.h | 4 +- src/USER-OMP/pair_comb_omp.h | 4 +- src/USER-OMP/pair_coul_cut_global_omp.h | 2 +- src/USER-OMP/pair_coul_cut_omp.h | 4 +- src/USER-OMP/pair_coul_cut_soft_omp.h | 4 +- src/USER-OMP/pair_coul_debye_omp.h | 4 +- src/USER-OMP/pair_coul_diel_omp.h | 4 +- src/USER-OMP/pair_coul_dsf_omp.h | 4 +- src/USER-OMP/pair_coul_long_omp.h | 4 +- src/USER-OMP/pair_coul_long_soft_omp.h | 4 +- src/USER-OMP/pair_coul_msm_omp.h | 4 +- src/USER-OMP/pair_coul_wolf_omp.h | 4 +- src/USER-OMP/pair_dpd_omp.h | 4 +- src/USER-OMP/pair_dpd_tstat_omp.h | 4 +- src/USER-OMP/pair_eam_alloy_omp.h | 2 +- src/USER-OMP/pair_eam_fs_omp.h | 2 +- src/USER-OMP/pair_eam_omp.h | 4 +- src/USER-OMP/pair_edip_omp.h | 4 +- src/USER-OMP/pair_eim_omp.h | 4 +- src/USER-OMP/pair_gauss_cut_omp.h | 4 +- src/USER-OMP/pair_gauss_omp.h | 4 +- src/USER-OMP/pair_gayberne_omp.h | 4 +- src/USER-OMP/pair_gran_hertz_history_omp.h | 4 +- src/USER-OMP/pair_gran_hooke_history_omp.h | 4 +- src/USER-OMP/pair_gran_hooke_omp.h | 5 +- src/USER-OMP/pair_hbond_dreiding_lj_omp.h | 4 +- src/USER-OMP/pair_hbond_dreiding_morse_omp.h | 4 +- src/USER-OMP/pair_lj96_cut_omp.h | 4 +- .../pair_lj_charmm_coul_charmm_implicit_omp.h | 4 +- src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h | 4 +- src/USER-OMP/pair_lj_charmm_coul_long_omp.h | 4 +- .../pair_lj_charmm_coul_long_soft_omp.h | 4 +- src/USER-OMP/pair_lj_charmm_coul_msm_omp.h | 4 +- src/USER-OMP/pair_lj_class2_coul_cut_omp.h | 4 +- src/USER-OMP/pair_lj_class2_coul_long_omp.h | 4 +- src/USER-OMP/pair_lj_class2_omp.h | 4 +- src/USER-OMP/pair_lj_cubic_omp.h | 4 +- src/USER-OMP/pair_lj_cut_coul_cut_omp.h | 4 +- src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h | 4 +- src/USER-OMP/pair_lj_cut_coul_debye_omp.h | 4 +- src/USER-OMP/pair_lj_cut_coul_dsf_omp.h | 4 +- src/USER-OMP/pair_lj_cut_coul_long_omp.h | 4 +- src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h | 4 +- src/USER-OMP/pair_lj_cut_coul_msm_omp.h | 4 +- src/USER-OMP/pair_lj_cut_coul_wolf_omp.h | 4 +- src/USER-OMP/pair_lj_cut_dipole_cut_omp.h | 4 +- src/USER-OMP/pair_lj_cut_omp.h | 4 +- src/USER-OMP/pair_lj_cut_soft_omp.h | 4 +- src/USER-OMP/pair_lj_cut_thole_long_omp.h | 4 +- src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h | 7 +- src/USER-OMP/pair_lj_cut_tip4p_long_omp.h | 7 +- .../pair_lj_cut_tip4p_long_soft_omp.h | 7 +- src/USER-OMP/pair_lj_expand_omp.h | 4 +- .../pair_lj_gromacs_coul_gromacs_omp.h | 4 +- src/USER-OMP/pair_lj_gromacs_omp.h | 4 +- src/USER-OMP/pair_lj_long_coul_long_omp.h | 20 +- src/USER-OMP/pair_lj_long_tip4p_long_omp.h | 23 +- src/USER-OMP/pair_lj_relres_omp.h | 4 +- src/USER-OMP/pair_lj_sdk_coul_long_omp.h | 4 +- src/USER-OMP/pair_lj_sdk_coul_msm_omp.h | 4 +- src/USER-OMP/pair_lj_sdk_omp.h | 4 +- src/USER-OMP/pair_lj_sf_dipole_sf_omp.h | 4 +- src/USER-OMP/pair_lj_smooth_linear_omp.h | 4 +- src/USER-OMP/pair_lj_smooth_omp.h | 4 +- src/USER-OMP/pair_lubricate_omp.h | 4 +- src/USER-OMP/pair_lubricate_poly_omp.h | 4 +- src/USER-OMP/pair_meam_spline_omp.h | 5 +- src/USER-OMP/pair_morse_omp.h | 4 +- src/USER-OMP/pair_morse_smooth_linear_omp.h | 4 +- src/USER-OMP/pair_nm_cut_coul_cut_omp.h | 4 +- src/USER-OMP/pair_nm_cut_coul_long_omp.h | 4 +- src/USER-OMP/pair_nm_cut_omp.h | 4 +- src/USER-OMP/pair_peri_lps_omp.h | 5 +- src/USER-OMP/pair_peri_pmb_omp.h | 4 +- src/USER-OMP/pair_reaxc_omp.h | 48 +- src/USER-OMP/pair_rebo_omp.h | 3 +- src/USER-OMP/pair_resquared_omp.h | 4 +- src/USER-OMP/pair_soft_omp.h | 4 +- src/USER-OMP/pair_sw_omp.h | 5 +- src/USER-OMP/pair_table_omp.h | 4 +- src/USER-OMP/pair_tersoff_mod_c_omp.h | 4 +- src/USER-OMP/pair_tersoff_mod_omp.h | 4 +- src/USER-OMP/pair_tersoff_omp.h | 4 +- src/USER-OMP/pair_tersoff_table_omp.h | 6 +- src/USER-OMP/pair_tersoff_zbl_omp.h | 9 +- src/USER-OMP/pair_tip4p_cut_omp.h | 7 +- src/USER-OMP/pair_tip4p_long_omp.h | 7 +- src/USER-OMP/pair_tip4p_long_soft_omp.h | 7 +- src/USER-OMP/pair_ufm_omp.h | 4 +- src/USER-OMP/pair_vashishta_omp.h | 5 +- src/USER-OMP/pair_vashishta_table_omp.h | 5 +- src/USER-OMP/pair_yukawa_colloid_omp.h | 4 +- src/USER-OMP/pair_yukawa_omp.h | 4 +- src/USER-OMP/pair_zbl_omp.h | 4 +- src/USER-OMP/pppm_cg_omp.h | 12 +- src/USER-OMP/pppm_disp_omp.h | 27 +- src/USER-OMP/pppm_disp_tip4p_omp.h | 33 +- src/USER-OMP/pppm_omp.h | 15 +- src/USER-OMP/pppm_tip4p_omp.h | 17 +- src/USER-OMP/reaxc_bond_orders_omp.h | 16 +- src/USER-OMP/reaxc_bonds_omp.h | 4 +- src/USER-OMP/reaxc_forces_omp.h | 6 +- src/USER-OMP/reaxc_hydrogen_bonds_omp.h | 4 +- src/USER-OMP/reaxc_init_md_omp.h | 4 +- src/USER-OMP/reaxc_multi_body_omp.h | 4 +- src/USER-OMP/reaxc_nonbonded_omp.h | 9 +- src/USER-OMP/reaxc_torsion_angles_omp.h | 6 +- src/USER-OMP/reaxc_valence_angles_omp.h | 6 +- src/USER-OMP/respa_omp.h | 2 +- src/USER-OMP/thr_data.h | 61 +- src/USER-OMP/thr_omp.h | 185 ++--- src/USER-PACE/pair_pace.h | 6 +- src/USER-PHONON/dynamical_matrix.h | 34 +- src/USER-PHONON/fix_phonon.h | 80 +- src/USER-PHONON/third_order.h | 91 ++- src/USER-PLUMED/fix_plumed.h | 31 +- src/USER-QMMM/fix_qmmm.h | 53 +- src/USER-QTB/fix_qbmsst.h | 99 +-- src/USER-QTB/fix_qtb.h | 26 +- src/USER-QUIP/pair_quip.h | 25 +- src/USER-REACTION/fix_bond_react.h | 144 ++-- src/USER-REACTION/superpose3d.h | 334 ++++----- src/USER-REAXC/compute_spec_atom.h | 1 + src/USER-REAXC/fix_qeq_reax.h | 1 + src/USER-REAXC/fix_reaxc.h | 1 + src/USER-REAXC/fix_reaxc_bonds.h | 1 + src/USER-REAXC/fix_reaxc_species.h | 1 + src/USER-REAXC/pair_reaxc.h | 1 + src/USER-REAXC/reaxc_allocate.h | 1 + src/USER-REAXC/reaxc_bond_orders.h | 1 + src/USER-REAXC/reaxc_bonds.h | 1 + src/USER-REAXC/reaxc_control.h | 1 + src/USER-REAXC/reaxc_defs.h | 1 + src/USER-REAXC/reaxc_ffield.h | 1 + src/USER-REAXC/reaxc_forces.h | 1 + src/USER-REAXC/reaxc_hydrogen_bonds.h | 1 + src/USER-REAXC/reaxc_init_md.h | 1 + src/USER-REAXC/reaxc_io_tools.h | 1 + src/USER-REAXC/reaxc_list.h | 1 + src/USER-REAXC/reaxc_lookup.h | 1 + src/USER-REAXC/reaxc_multi_body.h | 1 + src/USER-REAXC/reaxc_nonbonded.h | 1 + src/USER-REAXC/reaxc_reset_tools.h | 1 + src/USER-REAXC/reaxc_system_props.h | 1 + src/USER-REAXC/reaxc_tool_box.h | 1 + src/USER-REAXC/reaxc_torsion_angles.h | 1 + src/USER-REAXC/reaxc_traj.h | 1 + src/USER-REAXC/reaxc_types.h | 1 + src/USER-REAXC/reaxc_valence_angles.h | 1 + src/USER-REAXC/reaxc_vector.h | 1 + src/USER-SCAFACOS/scafacos.h | 12 +- src/USER-SDPD/fix_meso_move.h | 64 +- src/USER-SDPD/fix_rigid_meso.h | 24 +- .../pair_sdpd_taitwater_isothermal.h | 20 +- src/USER-SMD/atom_vec_smd.h | 8 +- src/USER-SMD/compute_smd_contact_radius.h | 3 +- src/USER-SMD/compute_smd_damage.h | 3 +- src/USER-SMD/compute_smd_hourglass_error.h | 3 +- src/USER-SMD/compute_smd_internal_energy.h | 3 +- src/USER-SMD/compute_smd_plastic_strain.h | 3 +- .../compute_smd_plastic_strain_rate.h | 3 +- src/USER-SMD/compute_smd_rho.h | 3 +- src/USER-SMD/compute_smd_tlsph_defgrad.h | 3 +- src/USER-SMD/compute_smd_tlsph_dt.h | 3 +- src/USER-SMD/compute_smd_tlsph_num_neighs.h | 3 +- src/USER-SMD/compute_smd_tlsph_shape.h | 3 +- src/USER-SMD/compute_smd_tlsph_strain.h | 3 +- src/USER-SMD/compute_smd_tlsph_strain_rate.h | 3 +- src/USER-SMD/compute_smd_tlsph_stress.h | 3 +- src/USER-SMD/compute_smd_triangle_vertices.h | 3 +- src/USER-SMD/compute_smd_ulsph_effm.h | 3 +- src/USER-SMD/compute_smd_ulsph_num_neighs.h | 3 +- src/USER-SMD/compute_smd_ulsph_strain.h | 3 +- src/USER-SMD/compute_smd_ulsph_strain_rate.h | 3 +- src/USER-SMD/compute_smd_ulsph_stress.h | 3 +- src/USER-SMD/compute_smd_vol.h | 3 +- src/USER-SMD/fix_smd_adjust_dt.h | 33 +- src/USER-SMD/fix_smd_integrate_tlsph.h | 37 +- src/USER-SMD/fix_smd_integrate_ulsph.h | 8 +- .../fix_smd_move_triangulated_surface.h | 40 +- src/USER-SMD/fix_smd_setvel.h | 12 +- .../fix_smd_tlsph_reference_configuration.h | 69 +- src/USER-SMD/fix_smd_wall_surface.h | 33 +- src/USER-SMD/pair_smd_hertz.h | 10 +- src/USER-SMD/pair_smd_tlsph.h | 292 ++++---- src/USER-SMD/pair_smd_triangulated_surface.h | 15 +- src/USER-SMD/pair_smd_ulsph.h | 159 ++-- src/USER-SMD/smd_kernels.h | 198 ++--- src/USER-SMD/smd_material_models.h | 45 +- src/USER-SMD/smd_math.h | 335 +++++---- src/USER-SMTBQ/pair_smtbq.h | 211 +++--- src/USER-SPH/atom_vec_sph.h | 4 +- src/USER-SPH/compute_sph_e_atom.h | 2 +- src/USER-SPH/compute_sph_rho_atom.h | 2 +- src/USER-SPH/compute_sph_t_atom.h | 2 +- src/USER-SPH/fix_sph.h | 5 +- src/USER-SPH/fix_sph_stationary.h | 5 +- src/USER-SPH/pair_sph_heatconduction.h | 2 +- src/USER-SPH/pair_sph_idealgas.h | 4 +- src/USER-SPH/pair_sph_lj.h | 4 +- src/USER-SPH/pair_sph_rhosum.h | 2 +- src/USER-SPH/pair_sph_taitwater.h | 4 +- src/USER-SPH/pair_sph_taitwater_morris.h | 4 +- src/USER-TALLY/compute_force_tally.h | 9 +- src/USER-TALLY/compute_heat_flux_tally.h | 10 +- src/USER-TALLY/compute_pe_mol_tally.h | 8 +- src/USER-TALLY/compute_pe_tally.h | 8 +- src/USER-TALLY/compute_stress_tally.h | 8 +- src/USER-UEF/compute_pressure_uef.h | 10 +- src/USER-UEF/compute_temp_uef.h | 6 +- src/USER-UEF/dump_cfg_uef.h | 5 +- src/USER-UEF/fix_nh_uef.h | 31 +- src/USER-UEF/fix_npt_uef.h | 2 +- src/USER-UEF/fix_nvt_uef.h | 2 +- src/USER-UEF/uef_utils.h | 193 +++-- src/USER-VTK/dump_vtk.h | 36 +- src/USER-YAFF/angle_cross.h | 4 +- src/USER-YAFF/angle_mm3.h | 4 +- src/USER-YAFF/bond_mm3.h | 4 +- src/USER-YAFF/improper_distharm.h | 5 +- src/USER-YAFF/improper_sqdistharm.h | 5 +- .../pair_lj_switch3_coulgauss_long.h | 12 +- .../pair_mm3_switch3_coulgauss_long.h | 12 +- src/VORONOI/compute_voronoi_atom.h | 12 +- src/accelerator_kokkos.h | 30 +- src/accelerator_omp.h | 6 +- src/angle.h | 53 +- src/angle_deprecated.h | 2 +- src/angle_hybrid.h | 16 +- src/angle_zero.h | 2 +- src/arg_info.h | 105 +-- src/atom.h | 224 +++--- src/atom_masks.h | 1 + src/atom_vec.h | 150 ++-- src/atom_vec_atomic.h | 2 +- src/atom_vec_body.h | 12 +- src/atom_vec_charge.h | 2 +- src/atom_vec_ellipsoid.h | 4 +- src/atom_vec_hybrid.h | 2 +- src/atom_vec_line.h | 8 +- src/atom_vec_sphere.h | 6 +- src/atom_vec_tri.h | 10 +- src/balance.h | 58 +- src/body.h | 25 +- src/bond.h | 43 +- src/bond_deprecated.h | 2 +- src/bond_hybrid.h | 18 +- src/bond_zero.h | 2 +- src/change_box.h | 14 +- src/citeme.h | 22 +- src/comm.h | 150 ++-- src/comm_brick.h | 98 +-- src/comm_tiled.h | 133 ++-- src/command.h | 4 +- src/compute.h | 149 ++-- src/compute_adf.h | 46 +- src/compute_aggregate_atom.h | 4 +- src/compute_angle.h | 2 +- src/compute_angle_local.h | 6 +- src/compute_angmom_chunk.h | 10 +- src/compute_bond.h | 2 +- src/compute_bond_local.h | 8 +- src/compute_centro_atom.h | 4 +- src/compute_centroid_stress_atom.h | 6 +- src/compute_chunk_atom.h | 56 +- src/compute_chunk_spread_atom.h | 6 +- src/compute_cluster_atom.h | 4 +- src/compute_cna_atom.h | 2 +- src/compute_com.h | 2 +- src/compute_com_chunk.h | 10 +- src/compute_contact_atom.h | 2 +- src/compute_coord_atom.h | 12 +- src/compute_deprecated.h | 2 +- src/compute_dihedral.h | 2 +- src/compute_dihedral_local.h | 6 +- src/compute_dipole_chunk.h | 12 +- src/compute_displace_atom.h | 6 +- src/compute_erotate_sphere.h | 2 +- src/compute_erotate_sphere_atom.h | 2 +- src/compute_fragment_atom.h | 6 +- src/compute_global_atom.h | 8 +- src/compute_group_group.h | 8 +- src/compute_gyration.h | 2 +- src/compute_gyration_chunk.h | 12 +- src/compute_heat_flux.h | 6 +- src/compute_hexorder_atom.h | 8 +- src/compute_improper.h | 2 +- src/compute_improper_local.h | 4 +- src/compute_inertia_chunk.h | 10 +- src/compute_ke.h | 2 +- src/compute_ke_atom.h | 2 +- src/compute_msd.h | 8 +- src/compute_msd_chunk.h | 6 +- src/compute_omega_chunk.h | 12 +- src/compute_orientorder_atom.h | 9 +- src/compute_pair.h | 4 +- src/compute_pair_local.h | 8 +- src/compute_pe.h | 4 +- src/compute_pe_atom.h | 6 +- src/compute_pressure.h | 12 +- src/compute_property_atom.h | 4 +- src/compute_property_chunk.h | 10 +- src/compute_property_local.h | 6 +- src/compute_rdf.h | 28 +- src/compute_reduce.h | 16 +- src/compute_reduce_chunk.h | 12 +- src/compute_reduce_region.h | 2 +- src/compute_slice.h | 6 +- src/compute_stress_atom.h | 6 +- src/compute_temp.h | 2 +- src/compute_temp_chunk.h | 16 +- src/compute_temp_com.h | 5 +- src/compute_temp_deform.h | 2 +- src/compute_temp_partial.h | 4 +- src/compute_temp_profile.h | 16 +- src/compute_temp_ramp.h | 8 +- src/compute_temp_region.h | 2 +- src/compute_temp_sphere.h | 4 +- src/compute_torque_chunk.h | 10 +- src/compute_vacf.h | 2 +- src/compute_vcm_chunk.h | 10 +- src/create_atoms.h | 26 +- src/create_bonds.h | 10 +- src/create_box.h | 2 +- src/delete_atoms.h | 10 +- src/delete_bonds.h | 2 +- src/deprecated.h | 4 +- src/dihedral.h | 53 +- src/dihedral_deprecated.h | 2 +- src/dihedral_hybrid.h | 16 +- src/dihedral_zero.h | 2 +- src/displace_atoms.h | 4 +- src/domain.h | 133 ++-- src/dump.h | 152 ++-- src/dump_atom.h | 24 +- src/dump_cfg.h | 10 +- src/dump_custom.h | 106 +-- src/dump_dcd.h | 12 +- src/dump_deprecated.h | 4 +- src/dump_image.h | 84 +-- src/dump_local.h | 38 +- src/dump_movie.h | 8 +- src/dump_xyz.h | 6 +- src/error.h | 32 +- src/exceptions.h | 30 +- src/file_writer.h | 31 +- src/finish.h | 2 +- src/fix.h | 300 ++++---- src/fix_adapt.h | 32 +- src/fix_addforce.h | 12 +- src/fix_ave_atom.h | 8 +- src/fix_ave_chunk.h | 38 +- src/fix_ave_correlate.h | 26 +- src/fix_ave_histo.h | 26 +- src/fix_ave_histo_weight.h | 2 +- src/fix_ave_time.h | 24 +- src/fix_aveforce.h | 10 +- src/fix_balance.h | 22 +- src/fix_box_relax.h | 52 +- src/fix_controller.h | 12 +- src/fix_deform.h | 48 +- src/fix_deprecated.h | 4 +- src/fix_drag.h | 8 +- src/fix_dt_reset.h | 10 +- src/fix_dummy.h | 8 +- src/fix_enforce2d.h | 2 +- src/fix_external.h | 6 +- src/fix_gravity.h | 18 +- src/fix_group.h | 14 +- src/fix_halt.h | 8 +- src/fix_heat.h | 4 +- src/fix_indent.h | 18 +- src/fix_langevin.h | 21 +- src/fix_lineforce.h | 4 +- src/fix_minimize.h | 4 +- src/fix_momentum.h | 6 +- src/fix_move.h | 36 +- src/fix_neigh_history.h | 44 +- src/fix_nh.h | 120 +-- src/fix_nh_sphere.h | 2 +- src/fix_nph.h | 2 +- src/fix_nph_sphere.h | 2 +- src/fix_npt.h | 2 +- src/fix_npt_sphere.h | 2 +- src/fix_numdiff.h | 14 +- src/fix_nve.h | 4 +- src/fix_nve_limit.h | 6 +- src/fix_nve_noforce.h | 2 +- src/fix_nve_sphere.h | 2 +- src/fix_nvt.h | 2 +- src/fix_nvt_sllod.h | 2 +- src/fix_nvt_sphere.h | 2 +- src/fix_planeforce.h | 4 +- src/fix_press_berendsen.h | 26 +- src/fix_print.h | 8 +- src/fix_property_atom.h | 10 +- src/fix_read_restart.h | 4 +- src/fix_recenter.h | 10 +- src/fix_respa.h | 8 +- src/fix_restrain.h | 18 +- src/fix_setforce.h | 14 +- src/fix_spring.h | 12 +- src/fix_spring_chunk.h | 6 +- src/fix_spring_rg.h | 6 +- src/fix_spring_self.h | 6 +- src/fix_store.h | 16 +- src/fix_store_force.h | 4 +- src/fix_store_state.h | 16 +- src/fix_temp_berendsen.h | 6 +- src/fix_temp_csld.h | 8 +- src/fix_temp_csvr.h | 8 +- src/fix_temp_rescale.h | 8 +- src/fix_tmd.h | 12 +- src/fix_vector.h | 12 +- src/fix_viscous.h | 2 +- src/fix_wall.h | 20 +- src/fix_wall_harmonic.h | 2 +- src/fix_wall_lj1043.h | 6 +- src/fix_wall_lj126.h | 4 +- src/fix_wall_lj93.h | 4 +- src/fix_wall_morse.h | 4 +- src/fix_wall_reflect.h | 10 +- src/fix_wall_region.h | 14 +- src/fmt/.clang-format | 2 + src/force.h | 88 ++- src/group.h | 56 +- src/hashlittle.h | 2 +- src/image.h | 84 ++- src/imbalance.h | 8 +- src/imbalance_group.h | 8 +- src/imbalance_neigh.h | 6 +- src/imbalance_store.h | 4 +- src/imbalance_time.h | 6 +- src/imbalance_var.h | 6 +- src/improper.h | 52 +- src/improper_deprecated.h | 2 +- src/improper_hybrid.h | 16 +- src/improper_zero.h | 2 +- src/info.h | 41 +- src/input.h | 58 +- src/integrate.h | 20 +- src/irregular.h | 66 +- src/kspace.h | 195 ++--- src/kspace_deprecated.h | 4 +- src/lammps.h | 88 +-- src/lammpsplugin.h | 38 +- src/lattice.h | 32 +- src/library.h | 101 +-- src/lmppython.h | 12 +- src/lmprestart.h | 2 +- src/lmptype.h | 78 +- src/lmpwindows.h | 26 +- src/main.cpp | 1 - src/math_const.h | 28 +- src/math_eigen.h | 7 +- src/math_eigen_impl.h | 1 + src/math_extra.h | 652 ++++++++-------- src/math_special.h | 36 +- src/memory.h | 430 +++++------ src/min.h | 122 +-- src/min_cg.h | 2 +- src/min_fire.h | 8 +- src/min_fire_old.h | 4 +- src/min_hftn.h | 130 ++-- src/min_linesearch.h | 12 +- src/min_quickmin.h | 2 +- src/min_sd.h | 2 +- src/minimize.h | 2 +- src/modify.h | 91 ++- src/molecule.h | 72 +- src/mpiio.h | 10 +- src/my_page.h | 48 +- src/my_pool_chunk.h | 41 +- src/nbin.h | 41 +- src/nbin_multi.h | 3 +- src/nbin_standard.h | 2 +- src/neigh_list.h | 102 +-- src/neigh_request.h | 90 +-- src/neighbor.h | 280 +++---- src/npair.h | 93 +-- src/npair_copy.h | 2 +- src/npair_full_bin.h | 2 +- src/npair_full_bin_atomonly.h | 2 +- src/npair_full_bin_ghost.h | 2 +- src/npair_full_multi.h | 2 +- src/npair_full_multi_old.h | 2 +- src/npair_full_nsq.h | 2 +- src/npair_full_nsq_ghost.h | 2 +- src/npair_half_bin_atomonly_newton.h | 2 +- src/npair_half_bin_newtoff.h | 2 +- src/npair_half_bin_newtoff_ghost.h | 2 +- src/npair_half_bin_newton.h | 2 +- src/npair_half_bin_newton_tri.h | 2 +- src/npair_half_multi_newtoff.h | 2 +- src/npair_half_multi_newton.h | 2 +- src/npair_half_multi_newton_tri.h | 2 +- src/npair_half_multi_old_newtoff.h | 2 +- src/npair_half_multi_old_newton.h | 2 +- src/npair_half_multi_old_newton_tri.h | 2 +- src/npair_half_nsq_newtoff.h | 2 +- src/npair_half_nsq_newtoff_ghost.h | 2 +- src/npair_half_nsq_newton.h | 2 +- src/npair_half_respa_bin_newtoff.h | 2 +- src/npair_half_respa_bin_newton.h | 2 +- src/npair_half_respa_bin_newton_tri.h | 2 +- src/npair_half_respa_nsq_newtoff.h | 2 +- src/npair_half_respa_nsq_newton.h | 2 +- src/npair_half_size_bin_newtoff.h | 2 +- src/npair_half_size_bin_newton.h | 2 +- src/npair_half_size_bin_newton_tri.h | 2 +- src/npair_half_size_multi_newtoff.h | 2 +- src/npair_half_size_multi_newton.h | 2 +- src/npair_half_size_multi_newton_tri.h | 2 +- src/npair_half_size_multi_old_newtoff.h | 2 +- src/npair_half_size_multi_old_newton.h | 2 +- src/npair_half_size_multi_old_newton_tri.h | 2 +- src/npair_half_size_nsq_newtoff.h | 2 +- src/npair_half_size_nsq_newton.h | 2 +- src/npair_halffull_newtoff.h | 2 +- src/npair_halffull_newton.h | 2 +- src/npair_skip.h | 2 +- src/npair_skip_respa.h | 2 +- src/npair_skip_size.h | 2 +- src/npair_skip_size_off2on.h | 2 +- src/npair_skip_size_off2on_oneside.h | 2 +- src/nstencil.h | 66 +- src/nstencil_full_bin_2d.h | 2 +- src/nstencil_full_bin_3d.h | 2 +- src/nstencil_full_ghost_bin_2d.h | 2 +- src/nstencil_full_ghost_bin_3d.h | 2 +- src/nstencil_full_multi_2d.h | 3 +- src/nstencil_full_multi_3d.h | 5 +- src/nstencil_full_multi_old_2d.h | 2 +- src/nstencil_full_multi_old_3d.h | 2 +- src/nstencil_half_bin_2d.h | 2 +- src/nstencil_half_bin_2d_tri.h | 2 +- src/nstencil_half_bin_3d.h | 2 +- src/nstencil_half_bin_3d_tri.h | 2 +- src/nstencil_half_multi_2d.h | 3 +- src/nstencil_half_multi_2d_tri.h | 2 +- src/nstencil_half_multi_3d.h | 3 +- src/nstencil_half_multi_3d_tri.h | 2 +- src/nstencil_half_multi_old_2d.h | 2 +- src/nstencil_half_multi_old_2d_tri.h | 2 +- src/nstencil_half_multi_old_3d.h | 2 +- src/nstencil_half_multi_old_3d_tri.h | 2 +- src/ntopo.h | 12 +- src/ntopo_angle_all.h | 2 +- src/ntopo_angle_partial.h | 2 +- src/ntopo_angle_template.h | 2 +- src/ntopo_bond_all.h | 2 +- src/ntopo_bond_partial.h | 2 +- src/ntopo_bond_template.h | 2 +- src/ntopo_dihedral_all.h | 2 +- src/ntopo_dihedral_partial.h | 2 +- src/ntopo_dihedral_template.h | 2 +- src/ntopo_improper_all.h | 2 +- src/ntopo_improper_partial.h | 2 +- src/ntopo_improper_template.h | 2 +- src/omp_compat.h | 1 + src/output.h | 91 ++- src/pack.h | 298 ++++---- src/pair.h | 231 +++--- src/pair_beck.h | 6 +- src/pair_born.h | 6 +- src/pair_born_coul_dsf.h | 14 +- src/pair_born_coul_wolf.h | 12 +- src/pair_buck.h | 6 +- src/pair_buck_coul_cut.h | 12 +- src/pair_coul_cut.h | 4 +- src/pair_coul_cut_global.h | 2 +- src/pair_coul_debye.h | 2 +- src/pair_coul_dsf.h | 6 +- src/pair_coul_streitz.h | 18 +- src/pair_coul_wolf.h | 4 +- src/pair_deprecated.h | 3 +- src/pair_dpd.h | 6 +- src/pair_dpd_tstat.h | 4 +- src/pair_gauss.h | 6 +- src/pair_hybrid.h | 33 +- src/pair_hybrid_overlay.h | 4 +- src/pair_hybrid_scaled.h | 6 +- src/pair_lj96_cut.h | 6 +- src/pair_lj_cubic.h | 8 +- src/pair_lj_cubic_const.h | 16 +- src/pair_lj_cut.h | 6 +- src/pair_lj_cut_coul_cut.h | 12 +- src/pair_lj_cut_coul_debye.h | 2 +- src/pair_lj_cut_coul_dsf.h | 12 +- src/pair_lj_cut_coul_wolf.h | 10 +- src/pair_lj_expand.h | 6 +- src/pair_lj_gromacs.h | 12 +- src/pair_lj_gromacs_coul_gromacs.h | 14 +- src/pair_lj_relres.h | 18 +- src/pair_lj_smooth.h | 12 +- src/pair_lj_smooth_linear.h | 10 +- src/pair_mie_cut.h | 8 +- src/pair_morse.h | 4 +- src/pair_soft.h | 2 +- src/pair_table.h | 20 +- src/pair_ufm.h | 8 +- src/pair_yukawa.h | 4 +- src/pair_zbl.h | 6 +- src/pair_zbl_const.h | 4 +- src/pair_zero.h | 2 +- src/pointers.h | 3 +- src/potential_file_reader.h | 68 +- src/procmap.h | 25 +- src/random_mars.h | 6 +- src/random_park.h | 4 +- src/rcb.h | 94 +-- src/read_data.h | 26 +- src/read_dump.h | 88 +-- src/read_restart.h | 20 +- src/reader.h | 12 +- src/reader_native.h | 16 +- src/reader_xyz.h | 18 +- src/region.h | 80 +- src/region_block.h | 4 +- src/region_cone.h | 8 +- src/region_cylinder.h | 15 +- src/region_deprecated.h | 4 +- src/region_intersect.h | 6 +- src/region_plane.h | 4 +- src/region_prism.h | 18 +- src/region_sphere.h | 15 +- src/region_union.h | 7 +- src/replicate.h | 2 +- src/rerun.h | 2 +- src/reset_atom_ids.h | 6 +- src/reset_mol_ids.h | 10 +- src/respa.h | 32 +- src/run.h | 2 +- src/set.h | 16 +- src/special.h | 8 +- src/suffix.h | 11 +- src/table_file_reader.h | 19 +- src/text_file_reader.h | 66 +- src/thermo.h | 82 +-- src/timer.h | 68 +- src/tokenizer.h | 108 +-- src/universe.h | 26 +- src/update.h | 44 +- src/utils.h | 235 +++--- src/variable.h | 108 +-- src/velocity.h | 10 +- src/verlet.h | 6 +- src/write_coeff.h | 4 +- src/write_data.h | 12 +- src/write_dump.h | 4 +- src/write_restart.h | 22 +- 1651 files changed, 15108 insertions(+), 15948 deletions(-) create mode 100644 src/fmt/.clang-format diff --git a/src/ASPHERE/compute_erotate_asphere.h b/src/ASPHERE/compute_erotate_asphere.h index 998c1d43c7..ac3c3f120c 100644 --- a/src/ASPHERE/compute_erotate_asphere.h +++ b/src/ASPHERE/compute_erotate_asphere.h @@ -37,7 +37,7 @@ class ComputeERotateAsphere : public Compute { class AtomVecTri *avec_tri; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h index 3365cf9562..52c97a7b0d 100644 --- a/src/ASPHERE/compute_temp_asphere.h +++ b/src/ASPHERE/compute_temp_asphere.h @@ -42,13 +42,13 @@ class ComputeTempAsphere : public Compute { int mode; double tfactor; char *id_bias; - class Compute *tbias; // ptr to additional bias compute + class Compute *tbias; // ptr to additional bias compute class AtomVecEllipsoid *avec; void dof_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/fix_nh_asphere.h b/src/ASPHERE/fix_nh_asphere.h index 4c82a1b83c..83508f327e 100644 --- a/src/ASPHERE/fix_nh_asphere.h +++ b/src/ASPHERE/fix_nh_asphere.h @@ -33,7 +33,7 @@ class FixNHAsphere : public FixNH { void nh_v_temp(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/ASPHERE/fix_nph_asphere.h b/src/ASPHERE/fix_nph_asphere.h index 5591181cf1..c0ba3d6bb5 100644 --- a/src/ASPHERE/fix_nph_asphere.h +++ b/src/ASPHERE/fix_nph_asphere.h @@ -30,7 +30,7 @@ class FixNPHAsphere : public FixNHAsphere { ~FixNPHAsphere() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/fix_npt_asphere.h b/src/ASPHERE/fix_npt_asphere.h index ea1cecd3c5..63538b8607 100644 --- a/src/ASPHERE/fix_npt_asphere.h +++ b/src/ASPHERE/fix_npt_asphere.h @@ -30,7 +30,7 @@ class FixNPTAsphere : public FixNHAsphere { ~FixNPTAsphere() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/fix_nve_asphere.h b/src/ASPHERE/fix_nve_asphere.h index 1b53f61999..5dc9b75e5c 100644 --- a/src/ASPHERE/fix_nve_asphere.h +++ b/src/ASPHERE/fix_nve_asphere.h @@ -36,7 +36,7 @@ class FixNVEAsphere : public FixNVE { class AtomVecEllipsoid *avec; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h index 3d65740725..c6b0f7119f 100644 --- a/src/ASPHERE/fix_nve_asphere_noforce.h +++ b/src/ASPHERE/fix_nve_asphere_noforce.h @@ -35,7 +35,7 @@ class FixNVEAsphereNoforce : public FixNVENoforce { class AtomVecEllipsoid *avec; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/fix_nve_line.h b/src/ASPHERE/fix_nve_line.h index 215d91947b..ee084e99a9 100644 --- a/src/ASPHERE/fix_nve_line.h +++ b/src/ASPHERE/fix_nve_line.h @@ -34,11 +34,11 @@ class FixNVELine : public FixNVE { void final_integrate(); private: - double MINUSPI,TWOPI; + double MINUSPI, TWOPI; class AtomVecLine *avec; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/fix_nve_tri.h b/src/ASPHERE/fix_nve_tri.h index 24e7243029..3122f18b14 100644 --- a/src/ASPHERE/fix_nve_tri.h +++ b/src/ASPHERE/fix_nve_tri.h @@ -38,7 +38,7 @@ class FixNVETri : public FixNVE { class AtomVecTri *avec; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/fix_nvt_asphere.h b/src/ASPHERE/fix_nvt_asphere.h index 4f315932a2..8e40314294 100644 --- a/src/ASPHERE/fix_nvt_asphere.h +++ b/src/ASPHERE/fix_nvt_asphere.h @@ -30,7 +30,7 @@ class FixNVTAsphere : public FixNHAsphere { ~FixNVTAsphere() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h index 00329d38f1..98006b36af 100644 --- a/src/ASPHERE/pair_gayberne.h +++ b/src/ASPHERE/pair_gayberne.h @@ -41,38 +41,35 @@ class PairGayBerne : public Pair { void write_data_all(FILE *); protected: - enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE}; + enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE }; double cut_global; double **cut; - double gamma,upsilon,mu; // Gay-Berne parameters - double **shape1; // per-type radii in x, y and z - double **shape2; // per-type radii in x, y and z SQUARED - double *lshape; // precalculation based on the shape - double **well; // well depth scaling along each axis ^ -1.0/mu - double **epsilon,**sigma; // epsilon and sigma values for atom-type pairs + double gamma, upsilon, mu; // Gay-Berne parameters + double **shape1; // per-type radii in x, y and z + double **shape2; // per-type radii in x, y and z SQUARED + double *lshape; // precalculation based on the shape + double **well; // well depth scaling along each axis ^ -1.0/mu + double **epsilon, **sigma; // epsilon and sigma values for atom-type pairs int **form; - double **lj1,**lj2,**lj3,**lj4; + double **lj1, **lj2, **lj3, **lj4; double **offset; int *setwell; class AtomVecEllipsoid *avec; void allocate(); - double gayberne_analytic(const int i, const int j, double a1[3][3], - double a2[3][3], double b1[3][3], double b2[3][3], - double g1[3][3], double g2[3][3], double *r12, - const double rsq, double *fforce, double *ttor, + double gayberne_analytic(const int i, const int j, double a1[3][3], double a2[3][3], + double b1[3][3], double b2[3][3], double g1[3][3], double g2[3][3], + double *r12, const double rsq, double *fforce, double *ttor, double *rtor); - double gayberne_lj(const int i, const int j, double a1[3][3], - double b1[3][3],double g1[3][3],double *r12, - const double rsq, double *fforce, double *ttor); - void compute_eta_torque(double m[3][3], double m2[3][3], - double *s, double ans[3][3]); + double gayberne_lj(const int i, const int j, double a1[3][3], double b1[3][3], double g1[3][3], + double *r12, const double rsq, double *fforce, double *ttor); + void compute_eta_torque(double m[3][3], double m2[3][3], double *s, double ans[3][3]); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h index 1e22a95434..042f39d13c 100644 --- a/src/ASPHERE/pair_line_lj.h +++ b/src/ASPHERE/pair_line_lj.h @@ -37,28 +37,28 @@ class PairLineLJ : public Pair { protected: double cut_global; double *subsize; - double **epsilon,**sigma,**cutsub,**cutsubsq; + double **epsilon, **sigma, **cutsub, **cutsubsq; double **cut; - double **lj1,**lj2,**lj3,**lj4; // for sphere/sphere interactions + double **lj1, **lj2, **lj3, **lj4; // for sphere/sphere interactions class AtomVecLine *avec; - double *size; // per-type size of sub-particles to tile line segment + double *size; // per-type size of sub-particles to tile line segment struct Discrete { - double dx,dy; + double dx, dy; }; - Discrete *discrete; // list of all discretes for all lines - int ndiscrete; // number of discretes in list - int dmax; // allocated size of discrete list - int *dnum; // number of discretes per line, 0 if uninit - int *dfirst; // index of first discrete per each line - int nmax; // allocated size of dnum,dfirst vectors + Discrete *discrete; // list of all discretes for all lines + int ndiscrete; // number of discretes in list + int dmax; // allocated size of discrete list + int *dnum; // number of discretes per line, 0 if uninit + int *dfirst; // index of first discrete per each line + int nmax; // allocated size of dnum,dfirst vectors void allocate(); void discretize(int, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h index f0c0319628..9bd883c4be 100644 --- a/src/ASPHERE/pair_resquared.h +++ b/src/ASPHERE/pair_resquared.h @@ -39,19 +39,19 @@ class PairRESquared : public Pair { void read_restart_settings(FILE *); protected: - enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE}; + enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE }; double cut_global; double **cut; - double **shape1; // per-type radii in x, y and z - double **shape2; // per-type radii in x, y and z SQUARED - double *lshape; // product of the radii - double **well; // well depth scaling along each axis - double **epsilon,**sigma; // epsilon and sigma values for atom-type pairs + double **shape1; // per-type radii in x, y and z + double **shape2; // per-type radii in x, y and z SQUARED + double *lshape; // product of the radii + double **well; // well depth scaling along each axis + double **epsilon, **sigma; // epsilon and sigma values for atom-type pairs int **form; - double **lj1,**lj2,**lj3,**lj4; + double **lj1, **lj2, **lj3, **lj4; double **offset; int *setwell; class AtomVecEllipsoid *avec; @@ -61,38 +61,35 @@ class PairRESquared : public Pair { struct RE2Vars { // per particle precomputations for energy, force, torque - double A[3][3]; // Rotation matrix (lab->body) - double aTe[3][3]; // A'*E - double gamma[3][3]; // A'*S^2*A + double A[3][3]; // Rotation matrix (lab->body) + double aTe[3][3]; // A'*E + double gamma[3][3]; // A'*S^2*A // per particle precomputations for torque - double sa[3][3]; // S^2*A; - double lA[3][3][3]; // -A*rotation generator (x,y, or z) - double lAtwo[3][3][3]; // A'*S^2*lA - double lAsa[3][3][3]; // lAtwo+lA'*sa + double sa[3][3]; // S^2*A; + double lA[3][3][3]; // -A*rotation generator (x,y, or z) + double lAtwo[3][3][3]; // A'*S^2*lA + double lAsa[3][3][3]; // lAtwo+lA'*sa }; void allocate(); - void precompute_i(const int i,RE2Vars &ws); + void precompute_i(const int i, RE2Vars &ws); double det_prime(const double m[3][3], const double m2[3][3]); - double resquared_analytic(const int i, const int j, - const RE2Vars &wi, const RE2Vars &wj, - const double *r, const double rsq, - double *fforce, double *ttor, + double resquared_analytic(const int i, const int j, const RE2Vars &wi, const RE2Vars &wj, + const double *r, const double rsq, double *fforce, double *ttor, double *rtor); - double resquared_lj(const int i, const int j, const RE2Vars &wi, - const double *r, const double rsq, double *fforce, - double *ttor, bool calc_torque); + double resquared_lj(const int i, const int j, const RE2Vars &wi, const double *r, + const double rsq, double *fforce, double *ttor, bool calc_torque); - double cr60; // 60^1/3 - double b_alpha; // 45/56 - double solv_f_a; // 3.0/(4.0*PI*-36) - double solv_f_r; // 3.0/(4.0*PI*2025) + double cr60; // 60^1/3 + double b_alpha; // 45/56 + double solv_f_a; // 3.0/(4.0*PI*-36) + double solv_f_r; // 3.0/(4.0*PI*2025) }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ASPHERE/pair_tri_lj.h b/src/ASPHERE/pair_tri_lj.h index 1246ae6b18..ea59e86329 100644 --- a/src/ASPHERE/pair_tri_lj.h +++ b/src/ASPHERE/pair_tri_lj.h @@ -37,26 +37,26 @@ class PairTriLJ : public Pair { protected: double cut_global; double **cut; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4; class AtomVecTri *avec; struct Discrete { - double dx,dy,dz; + double dx, dy, dz; double sigma; }; - Discrete *discrete; // list of all discretes for all lines - int ndiscrete; // number of discretes in list - int dmax; // allocated size of discrete list - int *dnum; // number of discretes per line, 0 if uninit - int *dfirst; // index of first discrete per each line - int nmax; // allocated size of dnum,dfirst vectors + Discrete *discrete; // list of all discretes for all lines + int ndiscrete; // number of discretes in list + int dmax; // allocated size of discrete list + int *dnum; // number of discretes per line, 0 if uninit + int *dfirst; // index of first discrete per each line + int nmax; // allocated size of dnum,dfirst vectors void allocate(); void discretize(int, double, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/body_nparticle.h b/src/BODY/body_nparticle.h index 822b920c74..670a185534 100644 --- a/src/BODY/body_nparticle.h +++ b/src/BODY/body_nparticle.h @@ -20,8 +20,8 @@ BodyStyle(nparticle,BodyNparticle); #ifndef LMP_BODY_NPARTICLE_H #define LMP_BODY_NPARTICLE_H -#include "body.h" #include "atom_vec_body.h" +#include "body.h" namespace LAMMPS_NS { @@ -49,7 +49,7 @@ class BodyNparticle : public Body { double **imdata; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/body_rounded_polygon.h b/src/BODY/body_rounded_polygon.h index d10135f641..27890848c7 100644 --- a/src/BODY/body_rounded_polygon.h +++ b/src/BODY/body_rounded_polygon.h @@ -20,8 +20,8 @@ BodyStyle(rounded/polygon,BodyRoundedPolygon); #ifndef LMP_BODY_ROUNDED_POLYGON_H #define LMP_BODY_ROUNDED_POLYGON_H -#include "body.h" #include "atom_vec_body.h" +#include "body.h" namespace LAMMPS_NS { @@ -53,7 +53,7 @@ class BodyRoundedPolygon : public Body { double **imdata; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/body_rounded_polyhedron.h b/src/BODY/body_rounded_polyhedron.h index f2c5a770fb..f73aa96aff 100644 --- a/src/BODY/body_rounded_polyhedron.h +++ b/src/BODY/body_rounded_polyhedron.h @@ -20,8 +20,8 @@ BodyStyle(rounded/polyhedron,BodyRoundedPolyhedron); #ifndef LMP_BODY_ROUNDED_POLYHEDRON_H #define LMP_BODY_ROUNDED_POLYHEDRON_H -#include "body.h" #include "atom_vec_body.h" +#include "body.h" namespace LAMMPS_NS { @@ -55,7 +55,7 @@ class BodyRoundedPolyhedron : public Body { double **imdata; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/compute_body_local.h b/src/BODY/compute_body_local.h index 72dddb4b80..b59c6357d2 100644 --- a/src/BODY/compute_body_local.h +++ b/src/BODY/compute_body_local.h @@ -34,7 +34,7 @@ class ComputeBodyLocal : public Compute { private: int nvalues; - int *which,*index; + int *which, *index; int nmax; @@ -45,7 +45,7 @@ class ComputeBodyLocal : public Compute { void reallocate(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/compute_temp_body.h b/src/BODY/compute_temp_body.h index 0847eb33f5..9931a99be7 100644 --- a/src/BODY/compute_temp_body.h +++ b/src/BODY/compute_temp_body.h @@ -40,13 +40,13 @@ class ComputeTempBody : public Compute { int mode; double tfactor; char *id_bias; - class Compute *tbias; // ptr to additional bias compute + class Compute *tbias; // ptr to additional bias compute class AtomVecBody *avec; void dof_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/fix_nh_body.h b/src/BODY/fix_nh_body.h index 8a80dd4148..577f4410ac 100644 --- a/src/BODY/fix_nh_body.h +++ b/src/BODY/fix_nh_body.h @@ -33,7 +33,7 @@ class FixNHBody : public FixNH { void nh_v_temp(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/BODY/fix_nph_body.h b/src/BODY/fix_nph_body.h index ead72561e9..2737bc2ca8 100644 --- a/src/BODY/fix_nph_body.h +++ b/src/BODY/fix_nph_body.h @@ -30,7 +30,7 @@ class FixNPHBody : public FixNHBody { ~FixNPHBody() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/fix_npt_body.h b/src/BODY/fix_npt_body.h index 665362b291..52d8ef8a02 100644 --- a/src/BODY/fix_npt_body.h +++ b/src/BODY/fix_npt_body.h @@ -30,7 +30,7 @@ class FixNPTBody : public FixNHBody { ~FixNPTBody() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/fix_nve_body.h b/src/BODY/fix_nve_body.h index b28f2cd399..ec2b905eab 100644 --- a/src/BODY/fix_nve_body.h +++ b/src/BODY/fix_nve_body.h @@ -36,7 +36,7 @@ class FixNVEBody : public FixNVE { class AtomVecBody *avec; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/fix_nvt_body.h b/src/BODY/fix_nvt_body.h index ab45cf8fad..fc0b718e12 100644 --- a/src/BODY/fix_nvt_body.h +++ b/src/BODY/fix_nvt_body.h @@ -30,7 +30,7 @@ class FixNVTBody : public FixNHBody { ~FixNVTBody() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/fix_wall_body_polygon.h b/src/BODY/fix_wall_body_polygon.h index 0cb3e05e21..09ac962b57 100644 --- a/src/BODY/fix_wall_body_polygon.h +++ b/src/BODY/fix_wall_body_polygon.h @@ -35,66 +35,61 @@ class FixWallBodyPolygon : public Fix { void reset_dt(); struct Contact { - int ibody, jbody; // body (i.e. atom) indices (not tags) - int vertex; // vertex of the first polygon - int edge; // edge of the second polygon - double xv[3]; // coordinates of the vertex - double xe[3]; // coordinates of the projection of the vertex on the edge - double separation;// separation at contact + int ibody, jbody; // body (i.e. atom) indices (not tags) + int vertex; // vertex of the first polygon + int edge; // edge of the second polygon + double xv[3]; // coordinates of the vertex + double xe[3]; // coordinates of the projection of the vertex on the edge + double separation; // separation at contact }; protected: - int wallstyle,pairstyle,wiggle,axis; - double kn; // normal repulsion strength - double c_n; // normal damping coefficient - double c_t; // tangential damping coefficient - double lo,hi,cylradius; - double amplitude,period,omega; + int wallstyle, pairstyle, wiggle, axis; + double kn; // normal repulsion strength + double c_n; // normal damping coefficient + double c_t; // tangential damping coefficient + double lo, hi, cylradius; + double amplitude, period, omega; double dt; int time_origin; class AtomVecBody *avec; class BodyRoundedPolygon *bptr; - double **discrete; // list of all sub-particles for all bodies - int ndiscrete; // number of discretes in list - int dmax; // allocated size of discrete list - int *dnum; // number of discretes per line, 0 if uninit - int *dfirst; // index of first discrete per each line - int nmax; // allocated size of dnum,dfirst vectors + double **discrete; // list of all sub-particles for all bodies + int ndiscrete; // number of discretes in list + int dmax; // allocated size of discrete list + int *dnum; // number of discretes per line, 0 if uninit + int *dfirst; // index of first discrete per each line + int nmax; // allocated size of dnum,dfirst vectors - double **edge; // list of all edge for all bodies - int nedge; // number of edge in list - int edmax; // allocated size of edge list - int *ednum; // number of edges per line, 0 if uninit - int *edfirst; // index of first edge per each line - int ednummax; // allocated size of ednum,edfirst vectors + double **edge; // list of all edge for all bodies + int nedge; // number of edge in list + int edmax; // allocated size of edge list + int *ednum; // number of edges per line, 0 if uninit + int *edfirst; // index of first edge per each line + int ednummax; // allocated size of ednum,edfirst vectors - double *enclosing_radius; // enclosing radii for all bodies - double *rounded_radius; // rounded radii for all bodies + double *enclosing_radius; // enclosing radii for all bodies + double *rounded_radius; // rounded radii for all bodies void body2space(int); - int vertex_against_wall(int ibody, double wall_pos, double** x, - double** f, double** torque, int side, - Contact* contact_list, int &num_contacts, - double* facc); - - int compute_distance_to_wall(double* x0, double rradi, double wall_pos, - int side, double &d, double hi[3], int &contact); - double contact_separation(const Contact& c1, const Contact& c2); - void contact_forces(Contact& contact, double j_a, double** x, - double** v, double** angmom, double** f, double** torque, - double* vwall, double* facc); - void sum_torque(double* xm, double *x, double fx, - double fy, double fz, double* torque); - void total_velocity(double* p, double *xcm, double* vcm, double *angmom, - double *inertia, double *quat, double* vi); - void distance(const double* x2, const double* x1, double& r); + int vertex_against_wall(int ibody, double wall_pos, double **x, double **f, double **torque, + int side, Contact *contact_list, int &num_contacts, double *facc); + int compute_distance_to_wall(double *x0, double rradi, double wall_pos, int side, double &d, + double hi[3], int &contact); + double contact_separation(const Contact &c1, const Contact &c2); + void contact_forces(Contact &contact, double j_a, double **x, double **v, double **angmom, + double **f, double **torque, double *vwall, double *facc); + void sum_torque(double *xm, double *x, double fx, double fy, double fz, double *torque); + void total_velocity(double *p, double *xcm, double *vcm, double *angmom, double *inertia, + double *quat, double *vi); + void distance(const double *x2, const double *x1, double &r); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/fix_wall_body_polyhedron.h b/src/BODY/fix_wall_body_polyhedron.h index 193f333511..8e1e7b7a44 100644 --- a/src/BODY/fix_wall_body_polyhedron.h +++ b/src/BODY/fix_wall_body_polyhedron.h @@ -35,78 +35,72 @@ class FixWallBodyPolyhedron : public Fix { void reset_dt(); struct Contact { - int ibody, jbody; // body (i.e. atom) indices (not tags) - int vertex; // vertex of the first polygon - int edge; // edge of the second polygon - double xv[3]; // coordinates of the vertex - double xe[3]; // coordinates of the projection of the vertex on the edge - double separation;// separation at contact + int ibody, jbody; // body (i.e. atom) indices (not tags) + int vertex; // vertex of the first polygon + int edge; // edge of the second polygon + double xv[3]; // coordinates of the vertex + double xe[3]; // coordinates of the projection of the vertex on the edge + double separation; // separation at contact }; protected: - int wallstyle,pairstyle,wiggle,axis; - double kn,c_n,c_t; - double lo,hi,cylradius; - double amplitude,period,omega; + int wallstyle, pairstyle, wiggle, axis; + double kn, c_n, c_t; + double lo, hi, cylradius; + double amplitude, period, omega; double dt; int time_origin; class AtomVecBody *avec; class BodyRoundedPolyhedron *bptr; - double **discrete; // list of all sub-particles for all bodies - int ndiscrete; // number of discretes in list - int dmax; // allocated size of discrete list - int *dnum; // number of discretes per line, 0 if uninit - int *dfirst; // index of first discrete per each line - int nmax; // allocated size of dnum,dfirst vectors + double **discrete; // list of all sub-particles for all bodies + int ndiscrete; // number of discretes in list + int dmax; // allocated size of discrete list + int *dnum; // number of discretes per line, 0 if uninit + int *dfirst; // index of first discrete per each line + int nmax; // allocated size of dnum,dfirst vectors - double **edge; // list of all edge for all bodies - int nedge; // number of edge in list - int edmax; // allocated size of edge list - int *ednum; // number of edges per line, 0 if uninit - int *edfirst; // index of first edge per each line - int ednummax; // allocated size of ednum,edfirst vectors + double **edge; // list of all edge for all bodies + int nedge; // number of edge in list + int edmax; // allocated size of edge list + int *ednum; // number of edges per line, 0 if uninit + int *edfirst; // index of first edge per each line + int ednummax; // allocated size of ednum,edfirst vectors - double **face; // list of all edge for all bodies - int nface; // number of faces in list - int facmax; // allocated size of face list - int *facnum; // number of faces per line, 0 if uninit - int *facfirst; // index of first face per each line - int facnummax; // allocated size of facnum,facfirst vectors + double **face; // list of all edge for all bodies + int nface; // number of faces in list + int facmax; // allocated size of face list + int *facnum; // number of faces per line, 0 if uninit + int *facfirst; // index of first face per each line + int facnummax; // allocated size of facnum,facfirst vectors - double *enclosing_radius; // enclosing radii for all bodies - double *rounded_radius; // rounded radii for all bodies + double *enclosing_radius; // enclosing radii for all bodies + double *rounded_radius; // rounded radii for all bodies void body2space(int); - int edge_against_wall(int ibody, double wall_pos, int side, double* vwall, - double** x, double** f, double** torque, Contact* contact_list, - int &num_contacts, double* facc); - int sphere_against_wall(int i, double wall_pos, int side, double* vwall, - double** x, double** v, double** f, double** angmom, double** torque); + int edge_against_wall(int ibody, double wall_pos, int side, double *vwall, double **x, double **f, + double **torque, Contact *contact_list, int &num_contacts, double *facc); + int sphere_against_wall(int i, double wall_pos, int side, double *vwall, double **x, double **v, + double **f, double **angmom, double **torque); - int compute_distance_to_wall(int ibody, int edge_index, double *xmi, - double rounded_radius_i, double wall_pos, int side, - double* vwall, int &contact); - double contact_separation(const Contact& c1, const Contact& c2); - void contact_forces(int ibody, double j_a, double *xi, double *xj, - double delx, double dely, double delz, - double fx, double fy, double fz, double** x, double** v, - double** angmom, double** f, double** torque, double* vwall); - - void contact_forces(Contact& contact, double j_a, double** x, - double** v, double** angmom, double** f, double** torque, - double* vwall, double* facc); - void sum_torque(double* xm, double *x, double fx, - double fy, double fz, double* torque); - void total_velocity(double* p, double *xcm, double* vcm, double *angmom, - double *inertia, double *quat, double* vi); - void distance(const double* x2, const double* x1, double& r); + int compute_distance_to_wall(int ibody, int edge_index, double *xmi, double rounded_radius_i, + double wall_pos, int side, double *vwall, int &contact); + double contact_separation(const Contact &c1, const Contact &c2); + void contact_forces(int ibody, double j_a, double *xi, double *xj, double delx, double dely, + double delz, double fx, double fy, double fz, double **x, double **v, + double **angmom, double **f, double **torque, double *vwall); + void contact_forces(Contact &contact, double j_a, double **x, double **v, double **angmom, + double **f, double **torque, double *vwall, double *facc); + void sum_torque(double *xm, double *x, double fx, double fy, double fz, double *torque); + void total_velocity(double *p, double *xcm, double *vcm, double *angmom, double *inertia, + double *quat, double *vi); + void distance(const double *x2, const double *x1, double &r); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/pair_body_nparticle.h b/src/BODY/pair_body_nparticle.h index b228553ab7..052454d236 100644 --- a/src/BODY/pair_body_nparticle.h +++ b/src/BODY/pair_body_nparticle.h @@ -37,24 +37,24 @@ class PairBodyNparticle : public Pair { protected: double cut_global; double **cut; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4; class AtomVecBody *avec; class BodyNparticle *bptr; - double **discrete; // list of all sub-particles for all bodies - int ndiscrete; // number of discretes in list - int dmax; // allocated size of discrete list - int *dnum; // number of discretes per line, 0 if uninit - int *dfirst; // index of first discrete per each line - int nmax; // allocated size of dnum,dfirst vectors + double **discrete; // list of all sub-particles for all bodies + int ndiscrete; // number of discretes in list + int dmax; // allocated size of discrete list + int *dnum; // number of discretes per line, 0 if uninit + int *dfirst; // index of first discrete per each line + int nmax; // allocated size of dnum,dfirst vectors void allocate(); void body2space(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/pair_body_rounded_polygon.h b/src/BODY/pair_body_rounded_polygon.h index 8bda39982b..4bc92bb048 100644 --- a/src/BODY/pair_body_rounded_polygon.h +++ b/src/BODY/pair_body_rounded_polygon.h @@ -35,81 +35,76 @@ class PairBodyRoundedPolygon : public Pair { double init_one(int, int); struct Contact { - int ibody, jbody; // body (i.e. atom) indices (not tags) - int vertex; // vertex of the first polygon - int edge; // edge of the second polygon - double xv[3]; // coordinates of the vertex - double xe[3]; // coordinates of the projection of the vertex on the edge - double separation;// separation at contact + int ibody, jbody; // body (i.e. atom) indices (not tags) + int vertex; // vertex of the first polygon + int edge; // edge of the second polygon + double xv[3]; // coordinates of the vertex + double xe[3]; // coordinates of the projection of the vertex on the edge + double separation; // separation at contact }; protected: - double **k_n; // normal repulsion strength - double **k_na; // normal attraction strength - double c_n; // normal damping coefficient - double c_t; // tangential damping coefficient - double mu; // normal friction coefficient during gross sliding - double delta_ua; // contact line (area for 3D models) modification factor - double cut_inner; // cutoff for interaction between vertex-edge surfaces + double **k_n; // normal repulsion strength + double **k_na; // normal attraction strength + double c_n; // normal damping coefficient + double c_t; // tangential damping coefficient + double mu; // normal friction coefficient during gross sliding + double delta_ua; // contact line (area for 3D models) modification factor + double cut_inner; // cutoff for interaction between vertex-edge surfaces class AtomVecBody *avec; class BodyRoundedPolygon *bptr; - double **discrete; // list of all sub-particles for all bodies - int ndiscrete; // number of discretes in list - int dmax; // allocated size of discrete list - int *dnum; // number of discretes per line, 0 if uninit - int *dfirst; // index of first discrete per each line - int nmax; // allocated size of dnum,dfirst vectors + double **discrete; // list of all sub-particles for all bodies + int ndiscrete; // number of discretes in list + int dmax; // allocated size of discrete list + int *dnum; // number of discretes per line, 0 if uninit + int *dfirst; // index of first discrete per each line + int nmax; // allocated size of dnum,dfirst vectors - double **edge; // list of all edge for all bodies - int nedge; // number of edge in list - int edmax; // allocated size of edge list - int *ednum; // number of edges per line, 0 if uninit - int *edfirst; // index of first edge per each line - int ednummax; // allocated size of ednum,edfirst vectors + double **edge; // list of all edge for all bodies + int nedge; // number of edge in list + int edmax; // allocated size of edge list + int *ednum; // number of edges per line, 0 if uninit + int *edfirst; // index of first edge per each line + int ednummax; // allocated size of ednum,edfirst vectors - double *enclosing_radius; // enclosing radii for all bodies - double *rounded_radius; // rounded radii for all bodies - double *maxerad; // per-type maximum enclosing radius + double *enclosing_radius; // enclosing radii for all bodies + double *rounded_radius; // rounded radii for all bodies + double *maxerad; // per-type maximum enclosing radius void allocate(); void body2space(int); // sphere-sphere interaction - void sphere_against_sphere(int i, int j, double delx, double dely, double delz, - double rsq, double k_n, double k_na, - double** x, double** v, double** f, int evflag); + void sphere_against_sphere(int i, int j, double delx, double dely, double delz, double rsq, + double k_n, double k_na, double **x, double **v, double **f, + int evflag); // vertex-edge interaction - int vertex_against_edge(int i, int j, double k_n, double k_na, - double** x, double** f, double** torque, - tagint* tag, Contact* contact_list, - int &num_contacts, double &evdwl, double* facc); + int vertex_against_edge(int i, int j, double k_n, double k_na, double **x, double **f, + double **torque, tagint *tag, Contact *contact_list, int &num_contacts, + double &evdwl, double *facc); // compute distance between a point and an edge from another body - int compute_distance_to_vertex(int ibody, int edge_index, double* xmi, - double rounded_radius, double* x0, - double x0_rounded_radius, double cut_inner, - double &d, double hi[3], double &t, - int &contact); + int compute_distance_to_vertex(int ibody, int edge_index, double *xmi, double rounded_radius, + double *x0, double x0_rounded_radius, double cut_inner, double &d, + double hi[3], double &t, int &contact); // compute contact forces if contact points are detected - void contact_forces(Contact& contact, double j_a, - double** x, double** v, double** angmom, double** f, - double** torque, double &evdwl, double* facc); + void contact_forces(Contact &contact, double j_a, double **x, double **v, double **angmom, + double **f, double **torque, double &evdwl, double *facc); // compute the separation between two contacts - double contact_separation(const Contact& c1, const Contact& c2); + double contact_separation(const Contact &c1, const Contact &c2); // accumulate torque to a body given a force at a given point - void sum_torque(double* xm, double *x, double fx, - double fy, double fz, double* torque); + void sum_torque(double *xm, double *x, double fx, double fy, double fz, double *torque); // helper functions - int opposite_sides(double* x1, double* x2, double* a, double* b); - void total_velocity(double* p, double *xcm, double* vcm, double *angmom, - double *inertia, double *quat, double* vi); - inline void distance(const double* x2, const double* x1, double& r); + int opposite_sides(double *x1, double *x2, double *a, double *b); + void total_velocity(double *p, double *xcm, double *vcm, double *angmom, double *inertia, + double *quat, double *vi); + inline void distance(const double *x2, const double *x1, double &r); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/BODY/pair_body_rounded_polyhedron.h b/src/BODY/pair_body_rounded_polyhedron.h index 58a3c5e7f9..3acf0987d3 100644 --- a/src/BODY/pair_body_rounded_polyhedron.h +++ b/src/BODY/pair_body_rounded_polyhedron.h @@ -34,145 +34,131 @@ class PairBodyRoundedPolyhedron : public Pair { void init_style(); double init_one(int, int); - virtual void kernel_force(double R, int itype, int jtype, - double& energy, double& fpair); + virtual void kernel_force(double R, int itype, int jtype, double &energy, double &fpair); struct Contact { - int ibody, jbody; // body (i.e. atom) indices (not tags) - int type; // 0 = VERTEX-FACE; 1 = EDGE-EDGE - double fx,fy,fz; // unscaled cohesive forces at contact - double xi[3]; // coordinates of the contact point on ibody - double xj[3]; // coordinates of the contact point on jbody - double separation; // contact surface separation + int ibody, jbody; // body (i.e. atom) indices (not tags) + int type; // 0 = VERTEX-FACE; 1 = EDGE-EDGE + double fx, fy, fz; // unscaled cohesive forces at contact + double xi[3]; // coordinates of the contact point on ibody + double xj[3]; // coordinates of the contact point on jbody + double separation; // contact surface separation int unique; }; protected: - double **k_n; // normal repulsion strength - double **k_na; // normal attraction strength - double c_n; // normal damping coefficient - double c_t; // tangential damping coefficient - double mu; // normal friction coefficient during gross sliding - double A_ua; // characteristic contact area - double cut_inner; // cutoff for interaction between vertex-edge surfaces + double **k_n; // normal repulsion strength + double **k_na; // normal attraction strength + double c_n; // normal damping coefficient + double c_t; // tangential damping coefficient + double mu; // normal friction coefficient during gross sliding + double A_ua; // characteristic contact area + double cut_inner; // cutoff for interaction between vertex-edge surfaces class AtomVecBody *avec; class BodyRoundedPolyhedron *bptr; - double **discrete; // list of all sub-particles for all bodies - int ndiscrete; // number of discretes in list - int dmax; // allocated size of discrete list - int *dnum; // number of discretes per line, 0 if uninit - int *dfirst; // index of first discrete per each line - int nmax; // allocated size of dnum,dfirst vectors + double **discrete; // list of all sub-particles for all bodies + int ndiscrete; // number of discretes in list + int dmax; // allocated size of discrete list + int *dnum; // number of discretes per line, 0 if uninit + int *dfirst; // index of first discrete per each line + int nmax; // allocated size of dnum,dfirst vectors - double **edge; // list of all edge for all bodies - int nedge; // number of edge in list - int edmax; // allocated size of edge list - int *ednum; // number of edges per line, 0 if uninit - int *edfirst; // index of first edge per each line - int ednummax; // allocated size of ednum,edfirst vectors + double **edge; // list of all edge for all bodies + int nedge; // number of edge in list + int edmax; // allocated size of edge list + int *ednum; // number of edges per line, 0 if uninit + int *edfirst; // index of first edge per each line + int ednummax; // allocated size of ednum,edfirst vectors - double **face; // list of all edge for all bodies - int nface; // number of faces in list - int facmax; // allocated size of face list - int *facnum; // number of faces per line, 0 if uninit - int *facfirst; // index of first face per each line - int facnummax; // allocated size of facnum,facfirst vectors + double **face; // list of all edge for all bodies + int nface; // number of faces in list + int facmax; // allocated size of face list + int *facnum; // number of faces per line, 0 if uninit + int *facfirst; // index of first face per each line + int facnummax; // allocated size of facnum,facfirst vectors - double *enclosing_radius; // enclosing radii for all bodies - double *rounded_radius; // rounded radii for all bodies - double *maxerad; // per-type maximum enclosing radius + double *enclosing_radius; // enclosing radii for all bodies + double *rounded_radius; // rounded radii for all bodies + double *maxerad; // per-type maximum enclosing radius void allocate(); void body2space(int); // sphere-sphere interaction - void sphere_against_sphere(int ibody, int jbody, int itype, int jtype, - double delx, double dely, double delz, double rsq, - double** v, double** f, int evflag); + void sphere_against_sphere(int ibody, int jbody, int itype, int jtype, double delx, double dely, + double delz, double rsq, double **v, double **f, int evflag); // sphere-edge interaction - void sphere_against_edge(int ibody, int jbody, int itype, int jtype, - double** x, double** v, double** f, double** torque, - double** angmom, int evflag); + void sphere_against_edge(int ibody, int jbody, int itype, int jtype, double **x, double **v, + double **f, double **torque, double **angmom, int evflag); // sphere-face interaction - void sphere_against_face(int ibody, int jbody, int itype, int jtype, - double** x, double** v, double** f, double** torque, - double** angmom, int evflag); + void sphere_against_face(int ibody, int jbody, int itype, int jtype, double **x, double **v, + double **f, double **torque, double **angmom, int evflag); // edge-edge interactions - int edge_against_edge(int ibody, int jbody, int itype, int jtype, - double** x,Contact* contact_list, int &num_contacts, - double &evdwl, double* facc); + int edge_against_edge(int ibody, int jbody, int itype, int jtype, double **x, + Contact *contact_list, int &num_contacts, double &evdwl, double *facc); // edge-face interactions - int edge_against_face(int ibody, int jbody, int itype, int jtype, - double** x, Contact* contact_list, int &num_contacts, - double &evdwl, double* facc); + int edge_against_face(int ibody, int jbody, int itype, int jtype, double **x, + Contact *contact_list, int &num_contacts, double &evdwl, double *facc); // a face vs. a single edge - int interaction_face_to_edge(int ibody, int face_index, double* xmi, - double rounded_radius_i, int jbody, int edge_index, - double* xmj, double rounded_radius_j, - int itype, int jtype, double cut_inner, - Contact* contact_list, int &num_contacts, - double& energy, double* facc); + int interaction_face_to_edge(int ibody, int face_index, double *xmi, double rounded_radius_i, + int jbody, int edge_index, double *xmj, double rounded_radius_j, + int itype, int jtype, double cut_inner, Contact *contact_list, + int &num_contacts, double &energy, double *facc); // an edge vs. an edge from another body - int interaction_edge_to_edge(int ibody, int edge_index_i, double* xmi, - double rounded_radius_i, int jbody, int edge_index_j, - double* xmj, double rounded_radius_j, - int itype, int jtype, double cut_inner, - Contact* contact_list, int &num_contacts, - double& energy, double* facc); + int interaction_edge_to_edge(int ibody, int edge_index_i, double *xmi, double rounded_radius_i, + int jbody, int edge_index_j, double *xmj, double rounded_radius_j, + int itype, int jtype, double cut_inner, Contact *contact_list, + int &num_contacts, double &energy, double *facc); // compute contact forces if contact points are detected - void contact_forces(int ibody, int jbody, double *xi, double *xj, - double delx, double dely, double delz, double fx, double fy, double fz, - double** x, double** v, double** angmom, double** f, double** torque, - double* facc); + void contact_forces(int ibody, int jbody, double *xi, double *xj, double delx, double dely, + double delz, double fx, double fy, double fz, double **x, double **v, + double **angmom, double **f, double **torque, double *facc); // compute force and torque between two bodies given a pair of interacting points - void pair_force_and_torque(int ibody, int jbody, double* pi, double* pj, - double r, double contact_dist, int itype, int jtype, - double** x, double** v, double** f, double** torque, - double** angmom, int jflag, double& energy, double* facc); + void pair_force_and_torque(int ibody, int jbody, double *pi, double *pj, double r, + double contact_dist, int itype, int jtype, double **x, double **v, + double **f, double **torque, double **angmom, int jflag, + double &energy, double *facc); // rescale the cohesive forces if a contact area is detected - void rescale_cohesive_forces(double** x, double** f, double** torque, - Contact* contact_list, int &num_contacts, - int itype, int jtype, double* facc); + void rescale_cohesive_forces(double **x, double **f, double **torque, Contact *contact_list, + int &num_contacts, int itype, int jtype, double *facc); // compute the separation between two contacts - double contact_separation(const Contact& c1, const Contact& c2); + double contact_separation(const Contact &c1, const Contact &c2); // detect the unique contact points (as there may be double counts) - void find_unique_contacts(Contact* contact_list, int& num_contacts); + void find_unique_contacts(Contact *contact_list, int &num_contacts); // accumulate torque to a body given a force at a given point - void sum_torque(double* xm, double *x, double fx, double fy, double fz, double* torque); + void sum_torque(double *xm, double *x, double fx, double fy, double fz, double *torque); // find the intersection point (if any) between an edge and a face - int edge_face_intersect(double* x1, double* x2, double* x3, double* a, double* b, - double* hi1, double* hi2, double& d1, double& d2, - int& inside_a, int& inside_b); + int edge_face_intersect(double *x1, double *x2, double *x3, double *a, double *b, double *hi1, + double *hi2, double &d1, double &d2, int &inside_a, int &inside_b); // helper functions - int opposite_sides(double* n, double* x0, double* a, double* b); - void project_pt_plane(const double* q, const double* p, - const double* n, double* q_proj, double &d); - void project_pt_plane(const double* q, const double* x1, const double* x2, - const double* x3, double* q_proj, double &d, int& inside); - void project_pt_line(const double* q, const double* xi1, const double* xi2, - double* h, double& d, double& t); - void inside_polygon(int ibody, int face_index, double* xmi, - const double* q1, const double* q2, int& inside1, int& inside2); + int opposite_sides(double *n, double *x0, double *a, double *b); + void project_pt_plane(const double *q, const double *p, const double *n, double *q_proj, + double &d); + void project_pt_plane(const double *q, const double *x1, const double *x2, const double *x3, + double *q_proj, double &d, int &inside); + void project_pt_line(const double *q, const double *xi1, const double *xi2, double *h, double &d, + double &t); + void inside_polygon(int ibody, int face_index, double *xmi, const double *q1, const double *q2, + int &inside1, int &inside2); - void distance_bt_edges(const double* x1, const double* x2, - const double* x3, const double* x4, - double* h1, double* h2, double& t1, double& t2, double& r); - void total_velocity(double* p, double *xcm, double* vcm, double *angmom, - double *inertia, double *quat, double* vi); + void distance_bt_edges(const double *x1, const double *x2, const double *x3, const double *x4, + double *h1, double *h2, double &t1, double &t2, double &r); + void total_velocity(double *p, double *xcm, double *vcm, double *angmom, double *inertia, + double *quat, double *vi); void sanity_check(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h index 94f997f32d..169bcdde59 100644 --- a/src/CLASS2/angle_class2.h +++ b/src/CLASS2/angle_class2.h @@ -37,15 +37,15 @@ class AngleClass2 : public Angle { double single(int, int, int, int); protected: - double *theta0,*k2,*k3,*k4; - double *bb_k,*bb_r1,*bb_r2; - double *ba_k1,*ba_k2,*ba_r1,*ba_r2; - int *setflag_a,*setflag_bb,*setflag_ba; + double *theta0, *k2, *k3, *k4; + double *bb_k, *bb_r1, *bb_r2; + double *ba_k1, *ba_k2, *ba_r1, *ba_r2; + int *setflag_a, *setflag_bb, *setflag_ba; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h index a39d2adcf7..14c35086c8 100644 --- a/src/CLASS2/bond_class2.h +++ b/src/CLASS2/bond_class2.h @@ -38,12 +38,12 @@ class BondClass2 : public Bond { virtual void *extract(const char *, int &); protected: - double *r0,*k2,*k3,*k4; + double *r0, *k2, *k3, *k4; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index edfe37b4b9..e49839660e 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -35,22 +35,22 @@ class DihedralClass2 : public Dihedral { void write_data(FILE *); protected: - double *k1,*k2,*k3; - double *phi1,*phi2,*phi3; - double *mbt_f1,*mbt_f2,*mbt_f3,*mbt_r0; - double *ebt_f1_1,*ebt_f2_1,*ebt_f3_1,*ebt_r0_1; - double *ebt_f1_2,*ebt_f2_2,*ebt_f3_2,*ebt_r0_2; - double *at_f1_1,*at_f2_1,*at_f3_1,*at_theta0_1; - double *at_f1_2,*at_f2_2,*at_f3_2,*at_theta0_2; - double *aat_k,*aat_theta0_1,*aat_theta0_2; - double *bb13t_k,*bb13t_r10,*bb13t_r30; - int *setflag_d,*setflag_mbt,*setflag_ebt; - int *setflag_at,*setflag_aat,*setflag_bb13t; + double *k1, *k2, *k3; + double *phi1, *phi2, *phi3; + double *mbt_f1, *mbt_f2, *mbt_f3, *mbt_r0; + double *ebt_f1_1, *ebt_f2_1, *ebt_f3_1, *ebt_r0_1; + double *ebt_f1_2, *ebt_f2_2, *ebt_f3_2, *ebt_r0_2; + double *at_f1_1, *at_f2_1, *at_f3_1, *at_theta0_1; + double *at_f1_2, *at_f2_2, *at_f3_2, *at_theta0_2; + double *aat_k, *aat_theta0_1, *aat_theta0_2; + double *bb13t_k, *bb13t_r10, *bb13t_r30; + int *setflag_d, *setflag_mbt, *setflag_ebt; + int *setflag_at, *setflag_aat, *setflag_bb13t; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index 30242e6b16..4b271d9071 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -35,9 +35,9 @@ class ImproperClass2 : public Improper { void write_data(FILE *); protected: - double *k0,*chi0; - double *aa_k1,*aa_k2,*aa_k3,*aa_theta0_1,*aa_theta0_2,*aa_theta0_3; - int *setflag_i,*setflag_aa; + double *k0, *chi0; + double *aa_k1, *aa_k2, *aa_k3, *aa_theta0_1, *aa_theta0_2, *aa_theta0_3; + int *setflag_i, *setflag_aa; void allocate(); void angleangle(int, int); @@ -45,7 +45,7 @@ class ImproperClass2 : public Improper { double dot(double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h index 585a82e17d..877f36308b 100644 --- a/src/CLASS2/pair_lj_class2.h +++ b/src/CLASS2/pair_lj_class2.h @@ -47,14 +47,14 @@ class PairLJClass2 : public Pair { protected: double cut_global; double **cut; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; double *cut_respa; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index 06452260f0..5ef5bd1169 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -43,16 +43,16 @@ class PairLJClass2CoulCut : public Pair { void *extract(const char *, int &); protected: - double cut_lj_global,cut_coul_global; - double **cut_lj,**cut_ljsq; - double **cut_coul,**cut_coulsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double cut_lj_global, cut_coul_global; + double **cut_lj, **cut_ljsq; + double **cut_coul, **cut_coulsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index 30291ce7a4..9ef27e0228 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -48,17 +48,17 @@ class PairLJClass2CoulLong : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; double g_ewald; double *cut_respa; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COLLOID/fix_wall_colloid.h b/src/COLLOID/fix_wall_colloid.h index b35b96995e..49df4fad6d 100644 --- a/src/COLLOID/fix_wall_colloid.h +++ b/src/COLLOID/fix_wall_colloid.h @@ -32,10 +32,10 @@ class FixWallColloid : public FixWall { void wall_particle(int, int, double); private: - double coeff1[6],coeff2[6],coeff3[6],coeff4[6]; + double coeff1[6], coeff2[6], coeff3[6], coeff4[6]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COLLOID/pair_brownian.h b/src/COLLOID/pair_brownian.h index eb08ce5412..b88bb04621 100644 --- a/src/COLLOID/pair_brownian.h +++ b/src/COLLOID/pair_brownian.h @@ -39,9 +39,9 @@ class PairBrownian : public Pair { void read_restart_settings(FILE *); protected: - double cut_inner_global,cut_global; - double t_target,mu; - int flaglog,flagfld; + double cut_inner_global, cut_global; + double t_target, mu; + int flaglog, flagfld; int flagHI, flagVF; int flagdeform, flagwall; double vol_P; @@ -49,16 +49,16 @@ class PairBrownian : public Pair { class FixWall *wallfix; int seed; - double **cut_inner,**cut; - double R0,RT0; + double **cut_inner, **cut; + double R0, RT0; class RanMars *random; - void set_3_orthogonal_vectors(double*,double*,double*); + void set_3_orthogonal_vectors(double *, double *, double *); void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COLLOID/pair_brownian_poly.h b/src/COLLOID/pair_brownian_poly.h index a52d394b55..3a963e70c4 100644 --- a/src/COLLOID/pair_brownian_poly.h +++ b/src/COLLOID/pair_brownian_poly.h @@ -33,7 +33,7 @@ class PairBrownianPoly : public PairBrownian { void init_style(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COLLOID/pair_colloid.h b/src/COLLOID/pair_colloid.h index 75ac2c4165..2702de0978 100644 --- a/src/COLLOID/pair_colloid.h +++ b/src/COLLOID/pair_colloid.h @@ -41,19 +41,19 @@ class PairColloid : public Pair { double single(int, int, int, int, double, double, double, double &); protected: - enum {SMALL_SMALL,SMALL_LARGE,LARGE_LARGE}; + enum { SMALL_SMALL, SMALL_LARGE, LARGE_LARGE }; double cut_global; double **cut; - double **a12,**d1,**d2,**diameter,**a1,**a2,**offset; - double **sigma,**sigma3,**sigma6; - double **lj1,**lj2,**lj3,**lj4; + double **a12, **d1, **d2, **diameter, **a1, **a2, **offset; + double **sigma, **sigma3, **sigma6; + double **lj1, **lj2, **lj3, **lj4; int **form; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COLLOID/pair_lubricate.h b/src/COLLOID/pair_lubricate.h index 5e83808889..89b96cc522 100644 --- a/src/COLLOID/pair_lubricate.h +++ b/src/COLLOID/pair_lubricate.h @@ -44,22 +44,22 @@ class PairLubricate : public Pair { void unpack_forward_comm(int, int, double *); protected: - double mu,cut_inner_global,cut_global; + double mu, cut_inner_global, cut_global; double rad; - int flaglog,flagfld,shearing; + int flaglog, flagfld, shearing; int flagdeform, flagwall; double vol_P; class FixWall *wallfix; int flagVF, flagHI; double Ef[3][3]; - double R0,RT0,RS0; - double **cut_inner,**cut; + double R0, RT0, RS0; + double **cut_inner, **cut; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COLLOID/pair_lubricateU.h b/src/COLLOID/pair_lubricateU.h index ee9e9465b8..5515a7d6e8 100644 --- a/src/COLLOID/pair_lubricateU.h +++ b/src/COLLOID/pair_lubricateU.h @@ -41,7 +41,7 @@ class PairLubricateU : public Pair { void unpack_forward_comm(int, int, double *); protected: - double cut_inner_global,cut_global; + double cut_inner_global, cut_global; double mu; double rad; int flaglog; @@ -50,16 +50,16 @@ class PairLubricateU : public Pair { double vol_P; class FixWall *wallfix; - double gdot,Ef[3][3]; - double **cut_inner,**cut; + double gdot, Ef[3][3]; + double **cut_inner, **cut; void allocate(); - double R0,RT0,RS0; + double R0, RT0, RS0; int nmax; - double **fl,**Tl,**xl; + double **fl, **Tl, **xl; int cgmax; - double *bcg,*xcg,*rcg,*rcg1,*pcg,*RU; + double *bcg, *xcg, *rcg, *rcg1, *pcg, *RU; void compute_RE(); virtual void compute_RE(double **); @@ -71,10 +71,10 @@ class PairLubricateU : public Pair { void stage_two(double **); void copy_vec_uo(int, double *, double **, double **); void copy_uo_vec(int, double **, double **, double *); - double dot_vec_vec(int , double *, double *); + double dot_vec_vec(int, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COLLOID/pair_lubricateU_poly.h b/src/COLLOID/pair_lubricateU_poly.h index 9f18708c9b..37fe83dd28 100644 --- a/src/COLLOID/pair_lubricateU_poly.h +++ b/src/COLLOID/pair_lubricateU_poly.h @@ -43,7 +43,7 @@ class PairLubricateUPoly : public PairLubricateU { void compute_Fh(double **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COLLOID/pair_lubricate_poly.h b/src/COLLOID/pair_lubricate_poly.h index b76f28a557..814591505b 100644 --- a/src/COLLOID/pair_lubricate_poly.h +++ b/src/COLLOID/pair_lubricate_poly.h @@ -32,7 +32,7 @@ class PairLubricatePoly : public PairLubricate { void init_style(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COLLOID/pair_yukawa_colloid.h b/src/COLLOID/pair_yukawa_colloid.h index 7e379c07d9..4372a4ce6d 100644 --- a/src/COLLOID/pair_yukawa_colloid.h +++ b/src/COLLOID/pair_yukawa_colloid.h @@ -34,7 +34,7 @@ class PairYukawaColloid : public PairYukawa { double single(int, int, int, int, double, double, double, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/dump_atom_gz.h b/src/COMPRESS/dump_atom_gz.h index 4a255dba13..226283b4ef 100644 --- a/src/COMPRESS/dump_atom_gz.h +++ b/src/COMPRESS/dump_atom_gz.h @@ -41,7 +41,7 @@ class DumpAtomGZ : public DumpAtom { virtual int modify_param(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/dump_atom_zstd.h b/src/COMPRESS/dump_atom_zstd.h index 827fefce36..214e8209f9 100644 --- a/src/COMPRESS/dump_atom_zstd.h +++ b/src/COMPRESS/dump_atom_zstd.h @@ -47,7 +47,7 @@ class DumpAtomZstd : public DumpAtom { virtual int modify_param(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/dump_cfg_gz.h b/src/COMPRESS/dump_cfg_gz.h index 2c4ef3bffa..02cbc61a47 100644 --- a/src/COMPRESS/dump_cfg_gz.h +++ b/src/COMPRESS/dump_cfg_gz.h @@ -41,7 +41,7 @@ class DumpCFGGZ : public DumpCFG { virtual int modify_param(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/dump_cfg_zstd.h b/src/COMPRESS/dump_cfg_zstd.h index 3c56c321d2..d80b10c268 100644 --- a/src/COMPRESS/dump_cfg_zstd.h +++ b/src/COMPRESS/dump_cfg_zstd.h @@ -46,7 +46,7 @@ class DumpCFGZstd : public DumpCFG { virtual int modify_param(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/dump_custom_gz.h b/src/COMPRESS/dump_custom_gz.h index 9c172df09a..ce208e107d 100644 --- a/src/COMPRESS/dump_custom_gz.h +++ b/src/COMPRESS/dump_custom_gz.h @@ -41,7 +41,7 @@ class DumpCustomGZ : public DumpCustom { virtual int modify_param(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/dump_custom_zstd.h b/src/COMPRESS/dump_custom_zstd.h index 053bf52935..ad5bd7ccbf 100644 --- a/src/COMPRESS/dump_custom_zstd.h +++ b/src/COMPRESS/dump_custom_zstd.h @@ -48,7 +48,7 @@ class DumpCustomZstd : public DumpCustom { virtual int modify_param(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/dump_local_gz.h b/src/COMPRESS/dump_local_gz.h index f5d29f0d3f..e7be36915f 100644 --- a/src/COMPRESS/dump_local_gz.h +++ b/src/COMPRESS/dump_local_gz.h @@ -41,7 +41,7 @@ class DumpLocalGZ : public DumpLocal { virtual int modify_param(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/dump_local_zstd.h b/src/COMPRESS/dump_local_zstd.h index 6aaca15495..0c8e4e74f4 100644 --- a/src/COMPRESS/dump_local_zstd.h +++ b/src/COMPRESS/dump_local_zstd.h @@ -47,7 +47,7 @@ class DumpLocalZstd : public DumpLocal { virtual int modify_param(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/dump_xyz_gz.h b/src/COMPRESS/dump_xyz_gz.h index 5588ad3d10..fab79c616b 100644 --- a/src/COMPRESS/dump_xyz_gz.h +++ b/src/COMPRESS/dump_xyz_gz.h @@ -41,7 +41,7 @@ class DumpXYZGZ : public DumpXYZ { virtual int modify_param(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/dump_xyz_zstd.h b/src/COMPRESS/dump_xyz_zstd.h index e5db9e763d..c358d35a84 100644 --- a/src/COMPRESS/dump_xyz_zstd.h +++ b/src/COMPRESS/dump_xyz_zstd.h @@ -47,7 +47,7 @@ class DumpXYZZstd : public DumpXYZ { virtual int modify_param(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/COMPRESS/gz_file_writer.h b/src/COMPRESS/gz_file_writer.h index 669931399b..7e65fd1792 100644 --- a/src/COMPRESS/gz_file_writer.h +++ b/src/COMPRESS/gz_file_writer.h @@ -29,18 +29,18 @@ namespace LAMMPS_NS { class GzFileWriter : public FileWriter { int compression_level; - gzFile gzFp; // file pointer for the compressed output stream -public: - GzFileWriter(); - virtual ~GzFileWriter(); - virtual void open(const std::string &path, bool append = false) override; - virtual void close() override; - virtual void flush() override; - virtual size_t write(const void * buffer, size_t length) override; - virtual bool isopen() const override; + gzFile gzFp; // file pointer for the compressed output stream + public: + GzFileWriter(); + virtual ~GzFileWriter(); + virtual void open(const std::string &path, bool append = false) override; + virtual void close() override; + virtual void flush() override; + virtual size_t write(const void *buffer, size_t length) override; + virtual bool isopen() const override; - void setCompressionLevel(int level); + void setCompressionLevel(int level); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/COMPRESS/zstd_file_writer.h b/src/COMPRESS/zstd_file_writer.h index 030a01690a..739482e6b9 100644 --- a/src/COMPRESS/zstd_file_writer.h +++ b/src/COMPRESS/zstd_file_writer.h @@ -31,23 +31,24 @@ class ZstdFileWriter : public FileWriter { int compression_level; int checksum_flag; - ZSTD_CCtx * cctx; - FILE * fp; - char * out_buffer; + ZSTD_CCtx *cctx; + FILE *fp; + char *out_buffer; size_t out_buffer_size; -public: - ZstdFileWriter(); - virtual ~ZstdFileWriter(); - virtual void open(const std::string &path, bool append = false) override; - virtual void close() override; - virtual void flush() override; - virtual size_t write(const void * buffer, size_t length) override; - virtual bool isopen() const override; - void setCompressionLevel(int level); - void setChecksum(bool enabled); + public: + ZstdFileWriter(); + virtual ~ZstdFileWriter(); + virtual void open(const std::string &path, bool append = false) override; + virtual void close() override; + virtual void flush() override; + virtual size_t write(const void *buffer, size_t length) override; + virtual bool isopen() const override; + + void setCompressionLevel(int level); + void setChecksum(bool enabled); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h index 47da61a79b..059f1023db 100644 --- a/src/CORESHELL/compute_temp_cs.h +++ b/src/CORESHELL/compute_temp_cs.h @@ -44,11 +44,11 @@ class ComputeTempCS : public Compute { void unpack_reverse_comm(int, int *, double *); private: - int groupbit_c,groupbit_s; + int groupbit_c, groupbit_s; int nshells; int firstflag; int maxatom; - int cgroup,sgroup; + int cgroup, sgroup; double tfactor; double **vint; @@ -60,7 +60,7 @@ class ComputeTempCS : public Compute { void vcm_pairs(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.h b/src/CORESHELL/pair_born_coul_dsf_cs.h index 2666445d44..39c51301b4 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.h +++ b/src/CORESHELL/pair_born_coul_dsf_cs.h @@ -30,7 +30,7 @@ class PairBornCoulDSFCS : public PairBornCoulDSF { virtual void compute(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CORESHELL/pair_born_coul_long_cs.h b/src/CORESHELL/pair_born_coul_long_cs.h index f239c11d15..54e13a1edf 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.h +++ b/src/CORESHELL/pair_born_coul_long_cs.h @@ -30,7 +30,7 @@ class PairBornCoulLongCS : public PairBornCoulLong { virtual void compute(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.h b/src/CORESHELL/pair_born_coul_wolf_cs.h index 72bc3d2037..ce3e134f9b 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.h +++ b/src/CORESHELL/pair_born_coul_wolf_cs.h @@ -30,7 +30,7 @@ class PairBornCoulWolfCS : public PairBornCoulWolf { virtual void compute(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CORESHELL/pair_buck_coul_long_cs.h b/src/CORESHELL/pair_buck_coul_long_cs.h index 49a4bbc2f8..548c290a7f 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.h +++ b/src/CORESHELL/pair_buck_coul_long_cs.h @@ -30,7 +30,7 @@ class PairBuckCoulLongCS : public PairBuckCoulLong { virtual void compute(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CORESHELL/pair_coul_long_cs.h b/src/CORESHELL/pair_coul_long_cs.h index 8a58936e2b..e427eaa47d 100644 --- a/src/CORESHELL/pair_coul_long_cs.h +++ b/src/CORESHELL/pair_coul_long_cs.h @@ -30,7 +30,7 @@ class PairCoulLongCS : public PairCoulLong { virtual void compute(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CORESHELL/pair_coul_wolf_cs.h b/src/CORESHELL/pair_coul_wolf_cs.h index 2049ff4b64..8803bf21f7 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.h +++ b/src/CORESHELL/pair_coul_wolf_cs.h @@ -26,11 +26,11 @@ namespace LAMMPS_NS { class PairCoulWolfCS : public PairCoulWolf { public: - PairCoulWolfCS( class LAMMPS *); - virtual void compute( int, int); + PairCoulWolfCS(class LAMMPS *); + virtual void compute(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif /* LMP_PAIR_COUL_WOLF_CS_H_ */ diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.h b/src/CORESHELL/pair_lj_class2_coul_long_cs.h index 0152d8e724..8fa8df8586 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.h @@ -34,7 +34,7 @@ class PairLJClass2CoulLongCS : public PairLJClass2CoulLong { void compute_outer(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.h b/src/CORESHELL/pair_lj_cut_coul_long_cs.h index f0dc27b8a1..77be113f69 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.h @@ -34,7 +34,7 @@ class PairLJCutCoulLongCS : public PairLJCutCoulLong { virtual void compute_outer(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index b238343f6d..913ac626d4 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -35,7 +35,7 @@ class AtomVecDipole : public AtomVec { double **mu; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.h b/src/DIPOLE/pair_lj_cut_dipole_cut.h index b73d36dfc5..e6b34635df 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.h +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.h @@ -39,16 +39,16 @@ class PairLJCutDipoleCut : public Pair { void read_restart_settings(FILE *); protected: - double cut_lj_global,cut_coul_global; - double **cut_lj,**cut_ljsq; - double **cut_coul,**cut_coulsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double cut_lj_global, cut_coul_global; + double **cut_lj, **cut_ljsq; + double **cut_coul, **cut_coulsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.h b/src/DIPOLE/pair_lj_cut_dipole_long.h index 1aa2d9215b..26ff54f73e 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_long.h +++ b/src/DIPOLE/pair_lj_cut_dipole_long.h @@ -43,10 +43,10 @@ class PairLJCutDipoleLong : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; + double **cut_lj, **cut_ljsq; double cut_coulsq; double **epsilon; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **lj1, **lj2, **lj3, **lj4, **offset; double g_ewald; int ewald_order; virtual void *extract(const char *, int &); @@ -54,7 +54,7 @@ class PairLJCutDipoleLong : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h index b39eabdd6c..b5130ee33f 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.h +++ b/src/DIPOLE/pair_lj_long_dipole_long.h @@ -56,7 +56,7 @@ class PairLJLongDipoleLong : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index 804eb3fba7..a89c15c1d9 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -37,8 +37,8 @@ class FixGPU : public Fix { void post_force_respa(int, int, int); double memory_usage(); - double binsize(const double subx, const double suby, - const double subz, const int nlocal, const double cut); + double binsize(const double subx, const double suby, const double subz, const int nlocal, + const double cut); private: int _gpu_mode; @@ -47,7 +47,7 @@ class FixGPU : public Fix { double _binsize; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/fix_nh_gpu.h b/src/GPU/fix_nh_gpu.h index 6c764b7687..da966aa629 100644 --- a/src/GPU/fix_nh_gpu.h +++ b/src/GPU/fix_nh_gpu.h @@ -42,7 +42,7 @@ class FixNHGPU : public FixNH { virtual void nh_v_temp(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/GPU/fix_npt_gpu.h b/src/GPU/fix_npt_gpu.h index 0b28b5d14c..e9cf98539b 100644 --- a/src/GPU/fix_npt_gpu.h +++ b/src/GPU/fix_npt_gpu.h @@ -34,7 +34,7 @@ class FixNPTGPU : public FixNHGPU { ~FixNPTGPU() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/fix_nve_asphere_gpu.h b/src/GPU/fix_nve_asphere_gpu.h index ba37dd7673..21934f8caf 100644 --- a/src/GPU/fix_nve_asphere_gpu.h +++ b/src/GPU/fix_nve_asphere_gpu.h @@ -46,7 +46,7 @@ class FixNVEAsphereGPU : public FixNVE { class AtomVecEllipsoid *avec; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/fix_nve_gpu.h b/src/GPU/fix_nve_gpu.h index 3ed88d87a4..8066aecdc6 100644 --- a/src/GPU/fix_nve_gpu.h +++ b/src/GPU/fix_nve_gpu.h @@ -44,7 +44,7 @@ class FixNVEGPU : public FixNVE { int _nlocal_max, _respa_on; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/fix_nvt_gpu.h b/src/GPU/fix_nvt_gpu.h index af1a45e116..a912f2bdd2 100644 --- a/src/GPU/fix_nvt_gpu.h +++ b/src/GPU/fix_nvt_gpu.h @@ -34,7 +34,7 @@ class FixNVTGPU : public FixNHGPU { ~FixNVTGPU() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/gpu_extra.h b/src/GPU/gpu_extra.h index 81d2a6a511..9115135b1b 100644 --- a/src/GPU/gpu_extra.h +++ b/src/GPU/gpu_extra.h @@ -18,90 +18,79 @@ #ifndef LMP_GPU_EXTRA_H #define LMP_GPU_EXTRA_H -#include "modify.h" #include "error.h" +#include "modify.h" // ---------------------- OPENMP PREPROCESSOR STUFF ------------------ #if defined(_OPENMP) - #if !defined(LAL_USE_OMP) - #define LAL_USE_OMP 1 - #endif +#if !defined(LAL_USE_OMP) +#define LAL_USE_OMP 1 +#endif - #if !defined(LAL_USE_OMP_SIMD) - #if (_OPENMP >= 201307) - #define LAL_USE_OMP_SIMD 1 - #else - #define LAL_USE_OMP_SIMD 0 - #endif - #endif +#if !defined(LAL_USE_OMP_SIMD) +#if (_OPENMP >= 201307) +#define LAL_USE_OMP_SIMD 1 #else - #if !defined(LAL_USE_OMP) - #define LAL_USE_OMP 0 - #endif +#define LAL_USE_OMP_SIMD 0 +#endif +#endif +#else +#if !defined(LAL_USE_OMP) +#define LAL_USE_OMP 0 +#endif - #if !defined(LAL_USE_OMP_SIMD) - #define LAL_USE_OMP_SIMD 0 - #endif +#if !defined(LAL_USE_OMP_SIMD) +#define LAL_USE_OMP_SIMD 0 +#endif #endif namespace GPU_EXTRA { - inline void check_flag(int error_flag, LAMMPS_NS::Error *error, - MPI_Comm &world) { - int all_success; - MPI_Allreduce(&error_flag, &all_success, 1, MPI_INT, MPI_MIN, world); - if (all_success != 0) { - if (all_success == -1) - error->all(FLERR, - "The package gpu command is required for gpu styles"); - else if (all_success == -2) - error->all(FLERR, - "Could not find/initialize a specified accelerator device"); - else if (all_success == -3) - error->all(FLERR,"Insufficient memory on accelerator"); - else if (all_success == -4) - error->all(FLERR,"GPU library not compiled for this accelerator"); - else if (all_success == -5) - error->all(FLERR, - "Double precision is not supported on this accelerator"); - else if (all_success == -6) - error->all(FLERR,"Unable to initialize accelerator for use"); - else if (all_success == -7) - error->all(FLERR, - "Accelerator sharing is not currently supported on system"); - else if (all_success == -8) - error->all(FLERR, - "GPU particle split must be set to 1 for this pair style."); - else if (all_success == -9) - error->all(FLERR, - "CPU neighbor lists must be used for ellipsoid/sphere mix."); - else if (all_success == -10) - error->all(FLERR, - "Invalid threads_per_atom specified."); - else if (all_success == -11) - error->all(FLERR, - "Invalid custom OpenCL parameter string."); - else if (all_success == -12) - error->all(FLERR, - "Invalid OpenCL platform ID."); - else if (all_success == -13) - error->all(FLERR, - "Invalid device configuration."); - else if (all_success == -15) - error->all(FLERR, - "P3M built for FP64 and GPU device is FP32 only."); - else - error->all(FLERR,"Unknown error in GPU library"); - } - } - - inline void gpu_ready(LAMMPS_NS::Modify *modify, LAMMPS_NS::Error *error) { - int ifix = modify->find_fix("package_gpu"); - if (ifix < 0) - error->all(FLERR,"The package gpu command is required for gpu styles"); +inline void check_flag(int error_flag, LAMMPS_NS::Error *error, MPI_Comm &world) +{ + int all_success; + MPI_Allreduce(&error_flag, &all_success, 1, MPI_INT, MPI_MIN, world); + if (all_success != 0) { + if (all_success == -1) + error->all(FLERR, "The package gpu command is required for gpu styles"); + else if (all_success == -2) + error->all(FLERR, "Could not find/initialize a specified accelerator device"); + else if (all_success == -3) + error->all(FLERR, "Insufficient memory on accelerator"); + else if (all_success == -4) + error->all(FLERR, "GPU library not compiled for this accelerator"); + else if (all_success == -5) + error->all(FLERR, "Double precision is not supported on this accelerator"); + else if (all_success == -6) + error->all(FLERR, "Unable to initialize accelerator for use"); + else if (all_success == -7) + error->all(FLERR, "Accelerator sharing is not currently supported on system"); + else if (all_success == -8) + error->all(FLERR, "GPU particle split must be set to 1 for this pair style."); + else if (all_success == -9) + error->all(FLERR, "CPU neighbor lists must be used for ellipsoid/sphere mix."); + else if (all_success == -10) + error->all(FLERR, "Invalid threads_per_atom specified."); + else if (all_success == -11) + error->all(FLERR, "Invalid custom OpenCL parameter string."); + else if (all_success == -12) + error->all(FLERR, "Invalid OpenCL platform ID."); + else if (all_success == -13) + error->all(FLERR, "Invalid device configuration."); + else if (all_success == -15) + error->all(FLERR, "P3M built for FP64 and GPU device is FP32 only."); + else + error->all(FLERR, "Unknown error in GPU library"); } } +inline void gpu_ready(LAMMPS_NS::Modify *modify, LAMMPS_NS::Error *error) +{ + int ifix = modify->find_fix("package_gpu"); + if (ifix < 0) error->all(FLERR, "The package gpu command is required for gpu styles"); +} +} // namespace GPU_EXTRA + #endif /* ERROR/WARNING messages: diff --git a/src/GPU/pair_beck_gpu.h b/src/GPU/pair_beck_gpu.h index 4c4d172387..875a1c8881 100644 --- a/src/GPU/pair_beck_gpu.h +++ b/src/GPU/pair_beck_gpu.h @@ -33,14 +33,14 @@ class PairBeckGPU : public PairBeck { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_born_coul_long_cs_gpu.h b/src/GPU/pair_born_coul_long_cs_gpu.h index 5c197691db..858049bf52 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.h +++ b/src/GPU/pair_born_coul_long_cs_gpu.h @@ -33,14 +33,14 @@ class PairBornCoulLongCSGPU : public PairBornCoulLongCS { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_born_coul_long_gpu.h b/src/GPU/pair_born_coul_long_gpu.h index 010677011d..bf15e7b936 100644 --- a/src/GPU/pair_born_coul_long_gpu.h +++ b/src/GPU/pair_born_coul_long_gpu.h @@ -33,14 +33,14 @@ class PairBornCoulLongGPU : public PairBornCoulLong { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.h b/src/GPU/pair_born_coul_wolf_cs_gpu.h index 27bc387f99..1ed5bf330b 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.h +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.h @@ -33,14 +33,14 @@ class PairBornCoulWolfCSGPU : public PairBornCoulWolfCS { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_born_coul_wolf_gpu.h b/src/GPU/pair_born_coul_wolf_gpu.h index ab0580e8a3..df02d65fa3 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.h +++ b/src/GPU/pair_born_coul_wolf_gpu.h @@ -33,14 +33,14 @@ class PairBornCoulWolfGPU : public PairBornCoulWolf { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_born_gpu.h b/src/GPU/pair_born_gpu.h index 27a21a3159..3cd9e9e8d9 100644 --- a/src/GPU/pair_born_gpu.h +++ b/src/GPU/pair_born_gpu.h @@ -34,14 +34,14 @@ class PairBornGPU : public PairBorn { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_buck_coul_cut_gpu.h b/src/GPU/pair_buck_coul_cut_gpu.h index 2fae4d4e3d..369f399b54 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.h +++ b/src/GPU/pair_buck_coul_cut_gpu.h @@ -33,14 +33,14 @@ class PairBuckCoulCutGPU : public PairBuckCoulCut { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_buck_coul_long_gpu.h b/src/GPU/pair_buck_coul_long_gpu.h index 8809d07497..f8b9994662 100644 --- a/src/GPU/pair_buck_coul_long_gpu.h +++ b/src/GPU/pair_buck_coul_long_gpu.h @@ -33,14 +33,14 @@ class PairBuckCoulLongGPU : public PairBuckCoulLong { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_buck_gpu.h b/src/GPU/pair_buck_gpu.h index 79cd545987..66caf5a606 100644 --- a/src/GPU/pair_buck_gpu.h +++ b/src/GPU/pair_buck_gpu.h @@ -34,14 +34,14 @@ class PairBuckGPU : public PairBuck { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_colloid_gpu.h b/src/GPU/pair_colloid_gpu.h index 7bcdbaa6b9..a7d463f918 100644 --- a/src/GPU/pair_colloid_gpu.h +++ b/src/GPU/pair_colloid_gpu.h @@ -33,14 +33,14 @@ class PairColloidGPU : public PairColloid { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_coul_cut_gpu.h b/src/GPU/pair_coul_cut_gpu.h index b50814b897..4255c78751 100644 --- a/src/GPU/pair_coul_cut_gpu.h +++ b/src/GPU/pair_coul_cut_gpu.h @@ -34,14 +34,14 @@ class PairCoulCutGPU : public PairCoulCut { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_coul_debye_gpu.h b/src/GPU/pair_coul_debye_gpu.h index 70c48a5f62..6d8c44e92b 100644 --- a/src/GPU/pair_coul_debye_gpu.h +++ b/src/GPU/pair_coul_debye_gpu.h @@ -34,14 +34,14 @@ class PairCoulDebyeGPU : public PairCoulDebye { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_coul_dsf_gpu.h b/src/GPU/pair_coul_dsf_gpu.h index 629f9c3c39..5db16fd3bb 100644 --- a/src/GPU/pair_coul_dsf_gpu.h +++ b/src/GPU/pair_coul_dsf_gpu.h @@ -33,14 +33,14 @@ class PairCoulDSFGPU : public PairCoulDSF { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_coul_long_cs_gpu.h b/src/GPU/pair_coul_long_cs_gpu.h index 500ef5e44b..9c73bb7c68 100644 --- a/src/GPU/pair_coul_long_cs_gpu.h +++ b/src/GPU/pair_coul_long_cs_gpu.h @@ -34,14 +34,14 @@ class PairCoulLongCSGPU : public PairCoulLongCS { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h index 3089d15db6..335cd82540 100644 --- a/src/GPU/pair_coul_long_gpu.h +++ b/src/GPU/pair_coul_long_gpu.h @@ -34,14 +34,14 @@ class PairCoulLongGPU : public PairCoulLong { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_dpd_gpu.h b/src/GPU/pair_dpd_gpu.h index be19d5a06d..222e3b5387 100644 --- a/src/GPU/pair_dpd_gpu.h +++ b/src/GPU/pair_dpd_gpu.h @@ -33,14 +33,14 @@ class PairDPDGPU : public PairDPD { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_dpd_tstat_gpu.h b/src/GPU/pair_dpd_tstat_gpu.h index cbca8d1828..c830cf9c12 100644 --- a/src/GPU/pair_dpd_tstat_gpu.h +++ b/src/GPU/pair_dpd_tstat_gpu.h @@ -33,14 +33,14 @@ class PairDPDTstatGPU : public PairDPDTstat { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_eam_alloy_gpu.h b/src/GPU/pair_eam_alloy_gpu.h index 1f5c905157..4c8616bd0c 100644 --- a/src/GPU/pair_eam_alloy_gpu.h +++ b/src/GPU/pair_eam_alloy_gpu.h @@ -25,7 +25,7 @@ PairStyle(eam/alloy/gpu,PairEAMAlloyGPU); namespace LAMMPS_NS { class PairEAMAlloyGPU : public PairEAM { -public: + public: PairEAMAlloyGPU(class LAMMPS *); virtual ~PairEAMAlloyGPU(); void coeff(int, char **); @@ -38,7 +38,7 @@ public: int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; protected: void read_file(char *); @@ -50,7 +50,7 @@ public: bool fp_single; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_eam_fs_gpu.h b/src/GPU/pair_eam_fs_gpu.h index eadd283139..39c101ff66 100644 --- a/src/GPU/pair_eam_fs_gpu.h +++ b/src/GPU/pair_eam_fs_gpu.h @@ -25,7 +25,7 @@ PairStyle(eam/fs/gpu,PairEAMFSGPU); namespace LAMMPS_NS { class PairEAMFSGPU : public PairEAM { -public: + public: PairEAMFSGPU(class LAMMPS *); virtual ~PairEAMFSGPU(); void coeff(int, char **); @@ -38,7 +38,7 @@ public: int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; protected: void read_file(char *); @@ -50,7 +50,7 @@ public: bool fp_single; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_eam_gpu.h b/src/GPU/pair_eam_gpu.h index 91476440a2..fb99241c4d 100644 --- a/src/GPU/pair_eam_gpu.h +++ b/src/GPU/pair_eam_gpu.h @@ -26,7 +26,6 @@ namespace LAMMPS_NS { class PairEAMGPU : public PairEAM { public: - PairEAMGPU(class LAMMPS *); virtual ~PairEAMGPU(); void compute(int, int); @@ -38,7 +37,7 @@ class PairEAMGPU : public PairEAM { int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; protected: int gpu_mode; @@ -47,7 +46,7 @@ class PairEAMGPU : public PairEAM { bool fp_single; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_gauss_gpu.h b/src/GPU/pair_gauss_gpu.h index fa4fbb642d..2f80ca5cc1 100644 --- a/src/GPU/pair_gauss_gpu.h +++ b/src/GPU/pair_gauss_gpu.h @@ -34,14 +34,14 @@ class PairGaussGPU : public PairGauss { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_gayberne_gpu.h b/src/GPU/pair_gayberne_gpu.h index c8aba590a4..289234a62b 100644 --- a/src/GPU/pair_gayberne_gpu.h +++ b/src/GPU/pair_gayberne_gpu.h @@ -42,7 +42,7 @@ class PairGayBerneGPU : public PairGayBerne { double **quat; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj96_cut_gpu.h b/src/GPU/pair_lj96_cut_gpu.h index 6acc333e2e..1629d300f7 100644 --- a/src/GPU/pair_lj96_cut_gpu.h +++ b/src/GPU/pair_lj96_cut_gpu.h @@ -33,14 +33,14 @@ class PairLJ96CutGPU : public PairLJ96Cut { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h index 8746d3e9e6..92048ad088 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h @@ -33,14 +33,14 @@ class PairLJCharmmCoulCharmmGPU : public PairLJCharmmCoulCharmm { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h index 7531273553..df742bad10 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h @@ -33,14 +33,14 @@ class PairLJCharmmCoulLongGPU : public PairLJCharmmCoulLong { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h index ac89c1c431..c0917e0c59 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.h +++ b/src/GPU/pair_lj_class2_coul_long_gpu.h @@ -33,14 +33,14 @@ class PairLJClass2CoulLongGPU : public PairLJClass2CoulLong { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_class2_gpu.h b/src/GPU/pair_lj_class2_gpu.h index 3a73d2916c..0ebbf841d9 100644 --- a/src/GPU/pair_lj_class2_gpu.h +++ b/src/GPU/pair_lj_class2_gpu.h @@ -33,14 +33,14 @@ class PairLJClass2GPU : public PairLJClass2 { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_cubic_gpu.h b/src/GPU/pair_lj_cubic_gpu.h index 4fca08f677..d8f4bbf34b 100644 --- a/src/GPU/pair_lj_cubic_gpu.h +++ b/src/GPU/pair_lj_cubic_gpu.h @@ -33,14 +33,14 @@ class PairLJCubicGPU : public PairLJCubic { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.h b/src/GPU/pair_lj_cut_coul_cut_gpu.h index 71fda8a9ed..353b288941 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.h +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.h @@ -33,14 +33,14 @@ class PairLJCutCoulCutGPU : public PairLJCutCoulCut { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.h b/src/GPU/pair_lj_cut_coul_debye_gpu.h index e048cbe16d..af1a488784 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.h +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.h @@ -33,14 +33,14 @@ class PairLJCutCoulDebyeGPU : public PairLJCutCoulDebye { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.h b/src/GPU/pair_lj_cut_coul_dsf_gpu.h index 49fa37cd46..eabfaf4bc9 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.h +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.h @@ -33,14 +33,14 @@ class PairLJCutCoulDSFGPU : public PairLJCutCoulDSF { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h index 46ad42967e..bd283d546f 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.h +++ b/src/GPU/pair_lj_cut_coul_long_gpu.h @@ -34,14 +34,14 @@ class PairLJCutCoulLongGPU : public PairLJCutCoulLong { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.h b/src/GPU/pair_lj_cut_coul_msm_gpu.h index 0869ab47b5..b4aeaedbd4 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.h +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.h @@ -33,14 +33,14 @@ class PairLJCutCoulMSMGPU : public PairLJCutCoulMSM { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.h b/src/GPU/pair_lj_cut_dipole_cut_gpu.h index ef0f69a4ee..6284da8ae4 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.h @@ -33,14 +33,14 @@ class PairLJCutDipoleCutGPU : public PairLJCutDipoleCut { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.h b/src/GPU/pair_lj_cut_dipole_long_gpu.h index f2b280ab35..e484593dd9 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.h @@ -33,14 +33,14 @@ class PairLJCutDipoleLongGPU : public PairLJCutDipoleLong { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_cut_gpu.h b/src/GPU/pair_lj_cut_gpu.h index 57ac0a3721..5cc8ab5c6a 100644 --- a/src/GPU/pair_lj_cut_gpu.h +++ b/src/GPU/pair_lj_cut_gpu.h @@ -34,14 +34,14 @@ class PairLJCutGPU : public PairLJCut { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h index b7d9ce2bb1..6fdeccbffe 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.h +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h @@ -36,13 +36,13 @@ class PairLJCutTIP4PLongGPU : public PairLJCutTIP4PLong { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.h b/src/GPU/pair_lj_expand_coul_long_gpu.h index 11d8e5a974..9307b468c5 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.h +++ b/src/GPU/pair_lj_expand_coul_long_gpu.h @@ -34,14 +34,14 @@ class PairLJExpandCoulLongGPU : public PairLJExpandCoulLong { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_expand_gpu.h b/src/GPU/pair_lj_expand_gpu.h index 8bfa59cf2b..66bcbb3e82 100644 --- a/src/GPU/pair_lj_expand_gpu.h +++ b/src/GPU/pair_lj_expand_gpu.h @@ -34,14 +34,14 @@ class PairLJExpandGPU : public PairLJExpand { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_gromacs_gpu.h b/src/GPU/pair_lj_gromacs_gpu.h index f5a487059c..d625fa8d00 100644 --- a/src/GPU/pair_lj_gromacs_gpu.h +++ b/src/GPU/pair_lj_gromacs_gpu.h @@ -33,14 +33,14 @@ class PairLJGromacsGPU : public PairLJGromacs { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.h b/src/GPU/pair_lj_sdk_coul_long_gpu.h index 7027449535..ff71268ec6 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.h +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.h @@ -28,20 +28,19 @@ class PairLJSDKCoulLongGPU : public PairLJSDKCoulLong { public: PairLJSDKCoulLongGPU(LAMMPS *lmp); ~PairLJSDKCoulLongGPU(); - template - void cpu_compute(int, int, int *, int *, int **); + template void cpu_compute(int, int, int *, int *, int **); void compute(int, int); void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_sdk_gpu.h b/src/GPU/pair_lj_sdk_gpu.h index c654cb59fa..acbc2b042b 100644 --- a/src/GPU/pair_lj_sdk_gpu.h +++ b/src/GPU/pair_lj_sdk_gpu.h @@ -28,20 +28,19 @@ class PairLJSDKGPU : public PairLJSDK { public: PairLJSDKGPU(LAMMPS *lmp); ~PairLJSDKGPU(); - template - void cpu_compute(int, int, int *, int *, int **); + template void cpu_compute(int, int, int *, int *, int **); void compute(int, int); void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.h b/src/GPU/pair_lj_sf_dipole_sf_gpu.h index e710ef8b95..dac80487d8 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.h +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.h @@ -33,14 +33,14 @@ class PairLJSFDipoleSFGPU : public PairLJSFDipoleSF { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_mie_cut_gpu.h b/src/GPU/pair_mie_cut_gpu.h index efe85c3538..21d5d18e78 100644 --- a/src/GPU/pair_mie_cut_gpu.h +++ b/src/GPU/pair_mie_cut_gpu.h @@ -33,14 +33,14 @@ class PairMIECutGPU : public PairMIECut { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_morse_gpu.h b/src/GPU/pair_morse_gpu.h index ad14ea49bf..5aa484697d 100644 --- a/src/GPU/pair_morse_gpu.h +++ b/src/GPU/pair_morse_gpu.h @@ -33,14 +33,14 @@ class PairMorseGPU : public PairMorse { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_resquared_gpu.h b/src/GPU/pair_resquared_gpu.h index 033432fae5..fa0d645fe2 100644 --- a/src/GPU/pair_resquared_gpu.h +++ b/src/GPU/pair_resquared_gpu.h @@ -42,7 +42,7 @@ class PairRESquaredGPU : public PairRESquared { double **quat; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_soft_gpu.h b/src/GPU/pair_soft_gpu.h index 23d9b8e384..d5f247d65b 100644 --- a/src/GPU/pair_soft_gpu.h +++ b/src/GPU/pair_soft_gpu.h @@ -34,14 +34,14 @@ class PairSoftGPU : public PairSoft { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_sw_gpu.h b/src/GPU/pair_sw_gpu.h index 842dfbf690..13d5fad3c8 100644 --- a/src/GPU/pair_sw_gpu.h +++ b/src/GPU/pair_sw_gpu.h @@ -32,7 +32,7 @@ class PairSWGPU : public PairSW { double init_one(int, int); void init_style(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; protected: void allocate(); @@ -41,7 +41,7 @@ class PairSWGPU : public PairSW { double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_table_gpu.h b/src/GPU/pair_table_gpu.h index dbc033669f..64b72a8459 100644 --- a/src/GPU/pair_table_gpu.h +++ b/src/GPU/pair_table_gpu.h @@ -33,14 +33,14 @@ class PairTableGPU : public PairTable { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_tersoff_gpu.h b/src/GPU/pair_tersoff_gpu.h index 143d24ad55..a8b1f67189 100644 --- a/src/GPU/pair_tersoff_gpu.h +++ b/src/GPU/pair_tersoff_gpu.h @@ -32,7 +32,7 @@ class PairTersoffGPU : public PairTersoff { double init_one(int, int); void init_style(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; protected: void allocate(); @@ -42,7 +42,7 @@ class PairTersoffGPU : public PairTersoff { int *gpulist; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_tersoff_mod_gpu.h b/src/GPU/pair_tersoff_mod_gpu.h index 989e2a1d6f..d594160176 100644 --- a/src/GPU/pair_tersoff_mod_gpu.h +++ b/src/GPU/pair_tersoff_mod_gpu.h @@ -32,7 +32,7 @@ class PairTersoffMODGPU : public PairTersoffMOD { double init_one(int, int); void init_style(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; protected: void allocate(); @@ -42,7 +42,7 @@ class PairTersoffMODGPU : public PairTersoffMOD { int *gpulist; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_tersoff_zbl_gpu.h b/src/GPU/pair_tersoff_zbl_gpu.h index 05a2d5dad4..8e3e4457bf 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.h +++ b/src/GPU/pair_tersoff_zbl_gpu.h @@ -32,7 +32,7 @@ class PairTersoffZBLGPU : public PairTersoffZBL { double init_one(int, int); void init_style(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; protected: void allocate(); @@ -42,7 +42,7 @@ class PairTersoffZBLGPU : public PairTersoffZBL { int *gpulist; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_ufm_gpu.h b/src/GPU/pair_ufm_gpu.h index 77e3aaa576..becf2c469b 100644 --- a/src/GPU/pair_ufm_gpu.h +++ b/src/GPU/pair_ufm_gpu.h @@ -40,14 +40,14 @@ class PairUFMGPU : public PairUFM { void reinit(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_vashishta_gpu.h b/src/GPU/pair_vashishta_gpu.h index e26e4211a6..cc2b11a7d9 100644 --- a/src/GPU/pair_vashishta_gpu.h +++ b/src/GPU/pair_vashishta_gpu.h @@ -32,7 +32,7 @@ class PairVashishtaGPU : public PairVashishta { double init_one(int, int); void init_style(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; protected: void allocate(); @@ -41,7 +41,7 @@ class PairVashishtaGPU : public PairVashishta { double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_yukawa_colloid_gpu.h b/src/GPU/pair_yukawa_colloid_gpu.h index 5f9c8b8c53..c9e83d3a59 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.h +++ b/src/GPU/pair_yukawa_colloid_gpu.h @@ -33,14 +33,14 @@ class PairYukawaColloidGPU : public PairYukawaColloid { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_yukawa_gpu.h b/src/GPU/pair_yukawa_gpu.h index dfe3822384..9da7f5d9a9 100644 --- a/src/GPU/pair_yukawa_gpu.h +++ b/src/GPU/pair_yukawa_gpu.h @@ -33,14 +33,14 @@ class PairYukawaGPU : public PairYukawa { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pair_zbl_gpu.h b/src/GPU/pair_zbl_gpu.h index 492abf9d37..e1d5c4fd3f 100644 --- a/src/GPU/pair_zbl_gpu.h +++ b/src/GPU/pair_zbl_gpu.h @@ -33,14 +33,14 @@ class PairZBLGPU : public PairZBL { void init_style(); double memory_usage(); - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; private: int gpu_mode; double cpu_time; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h index 1fd4145830..316e6a4ed6 100644 --- a/src/GPU/pppm_gpu.h +++ b/src/GPU/pppm_gpu.h @@ -51,12 +51,11 @@ class PPPMGPU : public PPPM { void pack_reverse_grid(int, void *, int, int *); void unpack_reverse_grid(int, void *, int, int *); - FFT_SCALAR ***create_3d_offset(int, int, int, int, int, int, const char *, - FFT_SCALAR *, int); + FFT_SCALAR ***create_3d_offset(int, int, int, int, int, int, const char *, FFT_SCALAR *, int); void destroy_3d_offset(FFT_SCALAR ***, int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GRANULAR/fix_freeze.h b/src/GRANULAR/fix_freeze.h index cf84fc9e62..87462953f8 100644 --- a/src/GRANULAR/fix_freeze.h +++ b/src/GRANULAR/fix_freeze.h @@ -36,10 +36,10 @@ class FixFreeze : public Fix { protected: int force_flag; - double foriginal[3],foriginal_all[3]; + double foriginal[3], foriginal_all[3]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index e56599a3f6..0dcc2a6799 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -36,39 +36,39 @@ class FixPour : public Fix { void *extract(const char *, int &); private: - int ninsert,ntype,seed; - int iregion,mode,idnext,dstyle,npoly,rigidflag,shakeflag; - int ignoreflag,ignoreline,ignoretri; - double radius_one,radius_max; - double radius_lo,radius_hi; - double *radius_poly,*frac_poly; - double density_lo,density_hi; + int ninsert, ntype, seed; + int iregion, mode, idnext, dstyle, npoly, rigidflag, shakeflag; + int ignoreflag, ignoreline, ignoretri; + double radius_one, radius_max; + double radius_lo, radius_hi; + double *radius_poly, *frac_poly; + double density_lo, density_hi; double volfrac; int maxattempt; int region_style; double rate; - double vxlo,vxhi,vylo,vyhi,vy,vz; - double xlo,xhi,ylo,yhi,zlo,zhi; - double xc,yc,rc; + double vxlo, vxhi, vylo, vyhi, vy, vz; + double xlo, xhi, ylo, yhi, zlo, zhi; + double xc, yc, rc; double grav; - char *idrigid,*idshake; + char *idrigid, *idshake; class Molecule **onemols; - int nmol,natom_max; + int nmol, natom_max; double molradius_max; double *molfrac; double **coords; imageint *imageflags; - class Fix *fixrigid,*fixshake; + class Fix *fixrigid, *fixshake; double oneradius; - int me,nprocs; - int *recvcounts,*displs; - int nfreq,ninserted,nper; + int me, nprocs; + int *recvcounts, *displs; + int nfreq, ninserted, nper; bigint nfirst; - double lo_current,hi_current; - tagint maxtag_all,maxmol_all; - class RanPark *random,*random2; + double lo_current, hi_current; + tagint maxtag_all, maxmol_all; + class RanPark *random, *random2; void find_maxid(); int overlap(int); @@ -78,7 +78,7 @@ class FixPour : public Fix { void options(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index 6cc95a72e1..e924c75a41 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -26,9 +26,8 @@ namespace LAMMPS_NS { class FixWallGran : public Fix { public: - - enum {HOOKE,HOOKE_HISTORY,HERTZ_HISTORY,GRANULAR}; - enum {NORMAL_NONE, NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR}; + enum { HOOKE, HOOKE_HISTORY, HERTZ_HISTORY, GRANULAR }; + enum { NORMAL_NONE, NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR }; FixWallGran(class LAMMPS *, int, char **); virtual ~FixWallGran(); @@ -50,25 +49,22 @@ class FixWallGran : public Fix { virtual int maxsize_restart(); void reset_dt(); - void hooke(double, double, double, double, double *, double *, - double *, double *, double *, double, double, double*); - void hooke_history(double, double, double, double, double *, - double *, double *, double *, double *, double, - double, double *, double *); - void hertz_history(double, double, double, double, double *, - double, double *, double *, double *, double *, - double, double, double *, double *); - void granular(double, double, double, double, double *, double, - double *, double *, double *, double *, double, - double, double *, double *); + void hooke(double, double, double, double, double *, double *, double *, double *, double *, + double, double, double *); + void hooke_history(double, double, double, double, double *, double *, double *, double *, + double *, double, double, double *, double *); + void hertz_history(double, double, double, double, double *, double, double *, double *, double *, + double *, double, double, double *, double *); + void granular(double, double, double, double, double *, double, double *, double *, double *, + double *, double, double, double *, double *); double pulloff_distance(double); protected: - int wallstyle,wiggle,wshear,axis; - int pairstyle,nlevels_respa; + int wallstyle, wiggle, wshear, axis; + int pairstyle, nlevels_respa; bigint time_origin; - double kn,kt,gamman,gammat,xmu; + double kn, kt, gamman, gammat, xmu; // for granular model choices int normal_model, damping_model; @@ -93,8 +89,8 @@ class FixWallGran : public Fix { double roll_coeffs[3]; double twist_coeffs[3]; - double lo,hi,cylradius; - double amplitude,period,omega,vshear; + double lo, hi, cylradius; + double amplitude, period, omega, vshear; double dt; char *idregion; @@ -119,7 +115,7 @@ class FixWallGran : public Fix { void clear_stored_contacts(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index 55bf6a95ea..0e2711886f 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -30,7 +30,7 @@ class FixWallGranRegion : public FixWallGran { ~FixWallGranRegion(); void post_force(int); void write_restart(FILE *); - void restart(char* ); + void restart(char *); void init(); double memory_usage(); @@ -51,20 +51,20 @@ class FixWallGranRegion : public FixWallGran { // shear history for multiple contacts per particle - int tmax; // max # of region walls one particle can touch - int *ncontact; // # of shear contacts per particle - int **walls; // which wall each contact is with - double ***history_many; // history per particle per contact - int *c2r; // contact to region mapping - // c2r[i] = index of Ith contact in - // region-contact[] list of contacts - int motion_resetflag; // used by restart to indicate that region - // vel info is to be reset + int tmax; // max # of region walls one particle can touch + int *ncontact; // # of shear contacts per particle + int **walls; // which wall each contact is with + double ***history_many; // history per particle per contact + int *c2r; // contact to region mapping + // c2r[i] = index of Ith contact in + // region-contact[] list of contacts + int motion_resetflag; // used by restart to indicate that region + // vel info is to be reset void update_contacts(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GRANULAR/pair_gran_hertz_history.h b/src/GRANULAR/pair_gran_hertz_history.h index 71624ded80..f30537b413 100644 --- a/src/GRANULAR/pair_gran_hertz_history.h +++ b/src/GRANULAR/pair_gran_hertz_history.h @@ -32,7 +32,7 @@ class PairGranHertzHistory : public PairGranHookeHistory { double single(int, int, int, int, double, double, double, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GRANULAR/pair_gran_hooke.h b/src/GRANULAR/pair_gran_hooke.h index c418a1ffa5..dd75ee5441 100644 --- a/src/GRANULAR/pair_gran_hooke.h +++ b/src/GRANULAR/pair_gran_hooke.h @@ -31,7 +31,7 @@ class PairGranHooke : public PairGranHookeHistory { double single(int, int, int, int, double, double, double, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h index 0614d771d4..7dde26bf5c 100644 --- a/src/GRANULAR/pair_gran_hooke_history.h +++ b/src/GRANULAR/pair_gran_hooke_history.h @@ -43,10 +43,10 @@ class PairGranHookeHistory : public Pair { void unpack_forward_comm(int, int, double *); double memory_usage(); double atom2cut(int); - double radii2cut(double,double); + double radii2cut(double, double); protected: - double kn,kt,gamman,gammat,xmu; + double kn, kt, gamman, gammat, xmu; int dampflag; double dt; int freeze_group_bit; @@ -54,8 +54,8 @@ class PairGranHookeHistory : public Pair { int limit_damping; int neighprev; - double *onerad_dynamic,*onerad_frozen; - double *maxrad_dynamic,*maxrad_frozen; + double *onerad_dynamic, *onerad_frozen; + double *maxrad_dynamic, *maxrad_frozen; int size_history; @@ -71,7 +71,7 @@ class PairGranHookeHistory : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 2f1a074d96..7149f8f960 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -41,7 +41,7 @@ class PairGranular : public Pair { void unpack_forward_comm(int, int, double *); double memory_usage(); double atom2cut(int); - double radii2cut(double,double); + double radii2cut(double, double); protected: double dt; @@ -49,8 +49,8 @@ class PairGranular : public Pair { int use_history; int neighprev; - double *onerad_dynamic,*onerad_frozen; - double *maxrad_dynamic,*maxrad_frozen; + double *onerad_dynamic, *onerad_frozen; + double *maxrad_dynamic, *maxrad_frozen; double **cut; class FixDummy *fix_dummy; @@ -63,7 +63,7 @@ class PairGranular : public Pair { int nmax; // allocated size of mass_rigid void allocate(); - void transfer_history(double*, double*); + void transfer_history(double *, double *); private: int size_history; @@ -102,7 +102,7 @@ class PairGranular : public Pair { double pulloff_distance(double, double, int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h index b35e7f13ad..bf5fb7dd5d 100644 --- a/src/KIM/fix_store_kim.h +++ b/src/KIM/fix_store_kim.h @@ -74,17 +74,17 @@ class FixStoreKIM : public Fix { ~FixStoreKIM(); int setmask(); - void setptr(const std::string &, void *); + void setptr(const std::string &, void *); void *getptr(const std::string &); private: - void *simulator_model; // pointer to KIM simulator model class - void *model_name; // string of KIM model name - void *model_units; // string of unit conversion origin or null pointer - void *user_units; // string of unit conversion target or null pointer + void *simulator_model; // pointer to KIM simulator model class + void *model_name; // string of KIM model name + void *model_units; // string of unit conversion origin or null pointer + void *user_units; // string of unit conversion target or null pointer }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KIM/kim_command.h b/src/KIM/kim_command.h index f0e5960dab..5f7bae8238 100644 --- a/src/KIM/kim_command.h +++ b/src/KIM/kim_command.h @@ -68,11 +68,11 @@ namespace LAMMPS_NS { class KimCommand : public Command { public: - KimCommand(class LAMMPS *lmp) : Command(lmp) {}; + KimCommand(class LAMMPS *lmp) : Command(lmp){}; void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h index 866744e236..7d2e924b84 100644 --- a/src/KIM/kim_init.h +++ b/src/KIM/kim_init.h @@ -68,10 +68,11 @@ namespace LAMMPS_NS { class KimInit : protected Pointers { public: - KimInit(class LAMMPS *lmp) : Pointers(lmp) {}; + KimInit(class LAMMPS *lmp) : Pointers(lmp){}; void command(int, char **); - enum model_type_enum {MO, SM}; + enum model_type_enum { MO, SM }; static void write_log_cite(class LAMMPS *, model_type_enum, char *); + private: model_type_enum model_type; bool unit_conversion_mode; @@ -81,7 +82,7 @@ class KimInit : protected Pointers { void do_variables(const std::string &, const std::string &); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h index 46fc95bff9..99aeb0ca21 100644 --- a/src/KIM/kim_interactions.h +++ b/src/KIM/kim_interactions.h @@ -65,15 +65,16 @@ namespace LAMMPS_NS { class KimInteractions : protected Pointers { public: - KimInteractions(class LAMMPS *lmp) : Pointers(lmp) {}; + KimInteractions(class LAMMPS *lmp) : Pointers(lmp){}; void command(int, char **); + private: void do_setup(int, char **); int species_to_atomic_no(const std::string &species) const; void KIM_SET_TYPE_PARAMETERS(const std::string &input_line) const; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h index b19d2c507b..52c34cc09d 100644 --- a/src/KIM/kim_param.h +++ b/src/KIM/kim_param.h @@ -60,17 +60,15 @@ #include "pointers.h" -namespace LAMMPS_NS -{ +namespace LAMMPS_NS { -class KimParam : protected Pointers -{ -public: +class KimParam : protected Pointers { + public: KimParam(class LAMMPS *lmp); void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/KIM/kim_property.h b/src/KIM/kim_property.h index 7b5c999c66..e4dea679d3 100644 --- a/src/KIM/kim_property.h +++ b/src/KIM/kim_property.h @@ -58,17 +58,15 @@ #include "pointers.h" -namespace LAMMPS_NS -{ +namespace LAMMPS_NS { -class KimProperty : protected Pointers -{ -public: +class KimProperty : protected Pointers { + public: KimProperty(class LAMMPS *lmp); void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h index 5d71856ee0..403fa7acc3 100644 --- a/src/KIM/kim_query.h +++ b/src/KIM/kim_query.h @@ -64,11 +64,11 @@ namespace LAMMPS_NS { class KimQuery : protected Pointers { public: - KimQuery(class LAMMPS *lmp) : Pointers(lmp) {}; + KimQuery(class LAMMPS *lmp) : Pointers(lmp){}; void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/KIM/kim_units.h b/src/KIM/kim_units.h index caf88d7c76..adf3dde1d2 100644 --- a/src/KIM/kim_units.h +++ b/src/KIM/kim_units.h @@ -57,8 +57,6 @@ #include -int lammps_unit_conversion(const std::string &unit_type_str, - const std::string &from_system_str, - const std::string &to_system_str, - double &conversion_factor); +int lammps_unit_conversion(const std::string &unit_type_str, const std::string &from_system_str, + const std::string &to_system_str, double &conversion_factor); #endif diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index ae6d0ea3bb..0ca8bf282f 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -74,24 +74,25 @@ namespace LAMMPS_NS { class PairKIM : public Pair { public: - PairKIM(class LAMMPS*); + PairKIM(class LAMMPS *); ~PairKIM(); // LAMMPS Pair class virtual function prototypes virtual void compute(int, int); - virtual void settings(int, char**); - virtual void coeff(int, char**); + virtual void settings(int, char **); + virtual void coeff(int, char **); virtual void init_style(); virtual void init_list(int id, NeighList *ptr); virtual double init_one(int, int); - virtual int pack_reverse_comm(int, int, double*); - virtual void unpack_reverse_comm(int, int*, double*); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); virtual double memory_usage(); // Get the KIM_Model object KIM_Model *get_kim_model(); // Get the atom type list std::string get_atom_type_list(); + protected: // (nearly) all bool flags are not initialized in constructor, but set // explicitly in the indicated function. All other data members are @@ -100,7 +101,7 @@ class PairKIM : public Pair { int init_style_call_count; // values set in settings() - char* kim_modelname; + char *kim_modelname; // list of args that map atom species to KIM elements std::string atom_type_list; @@ -109,17 +110,17 @@ class PairKIM : public Pair { // values set in allocate(), called by coeff() virtual void allocate(); - int* lmps_map_species_to_unique; + int *lmps_map_species_to_unique; // values set in coeff(), after calling allocate() - char** lmps_unique_elements; // names of unique elements given - // in pair_coeff command + char **lmps_unique_elements; // names of unique elements given + // in pair_coeff command int lmps_num_unique_elements; // values set in set_lmps_flags(), called from init_style() bool lmps_using_newton; bool lmps_using_molecular; - enum unit_sys {REAL, METAL, SI, CGS, ELECTRON}; + enum unit_sys { REAL, METAL, SI, CGS, ELECTRON }; unit_sys lmps_units; KIM_LengthUnit lengthUnit; KIM_EnergyUnit energyUnit; @@ -127,8 +128,8 @@ class PairKIM : public Pair { KIM_TemperatureUnit temperatureUnit; KIM_TimeUnit timeUnit; - KIM_Model * pkim; - KIM_ComputeArguments * pargs; + KIM_Model *pkim; + KIM_ComputeArguments *pargs; // values set in set_kim_model_has_flags(), called by kim_init() KIM_SupportStatus kim_model_support_for_energy; @@ -139,23 +140,23 @@ class PairKIM : public Pair { // values set in kim_init() bool kim_init_ok; int lmps_local_tot_num_atoms; - double kim_global_influence_distance; // KIM Model cutoff value + double kim_global_influence_distance; // KIM Model cutoff value int kim_number_of_neighbor_lists; - double const * kim_cutoff_values; - int const * modelWillNotRequestNeighborsOfNoncontributingParticles; - class NeighList ** neighborLists; + double const *kim_cutoff_values; + int const *modelWillNotRequestNeighborsOfNoncontributingParticles; + class NeighList **neighborLists; // values set in init_style() bool kim_particle_codes_ok; int *kim_particle_codes; // values set in compute() - int lmps_maxalloc; // max allocated memory value - int* kim_particleSpecies; // array of KIM particle species - int* kim_particleContributing; // array of KIM particle contributing - int* lmps_stripped_neigh_list; // neighbors of one atom, used when LAMMPS - // is in molecular mode - int** lmps_stripped_neigh_ptr; // pointer into lists + int lmps_maxalloc; // max allocated memory value + int *kim_particleSpecies; // array of KIM particle species + int *kim_particleContributing; // array of KIM particle contributing + int *lmps_stripped_neigh_list; // neighbors of one atom, used when LAMMPS + // is in molecular mode + int **lmps_stripped_neigh_ptr; // pointer into lists // KIM specific helper functions virtual void set_contributing(); @@ -166,14 +167,12 @@ class PairKIM : public Pair { virtual void set_kim_model_has_flags(); virtual int check_for_routine_compatibility(); // static methods used as callbacks from KIM - static int get_neigh( - void const * const dataObject, - int const numberOfCutoffs, double const * const cutoffs, - int const neighborListIndex, int const particleNumber, - int * const numberOfNeighbors, - int const ** const neighborsOfParticle); + static int get_neigh(void const *const dataObject, int const numberOfCutoffs, + double const *const cutoffs, int const neighborListIndex, + int const particleNumber, int *const numberOfNeighbors, + int const **const neighborsOfParticle); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h index 1276d69a76..298055a52f 100644 --- a/src/KOKKOS/angle_charmm_kokkos.h +++ b/src/KOKKOS/angle_charmm_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/angle_class2_kokkos.h b/src/KOKKOS/angle_class2_kokkos.h index a61af5a428..12dbf2570e 100644 --- a/src/KOKKOS/angle_class2_kokkos.h +++ b/src/KOKKOS/angle_class2_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/angle_cosine_kokkos.h b/src/KOKKOS/angle_cosine_kokkos.h index e8f6d76dc0..35bd103119 100644 --- a/src/KOKKOS/angle_cosine_kokkos.h +++ b/src/KOKKOS/angle_cosine_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h index 424ebf97ce..a7f41e79c9 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.h +++ b/src/KOKKOS/angle_harmonic_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index c4845173f2..fca3bf784f 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index 33d48f1d9a..ae6557e7b9 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index c46aaac96a..fb05455acd 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index 38fbf95147..99b47fb734 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index be8334d909..978c62a8c3 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h index d0acf8a654..e83e50b915 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.h +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index 65a587a894..9d826d7842 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index 611bc13ee1..1f166027d7 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h index 55ebf3d960..cf7fdf7439 100644 --- a/src/KOKKOS/atom_vec_kokkos.h +++ b/src/KOKKOS/atom_vec_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index 52506f11d5..aed013dc8f 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h index 6716cad63d..107fe424cb 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.h +++ b/src/KOKKOS/atom_vec_sphere_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h index 755471d1b9..63e7340e9c 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/bond_class2_kokkos.h b/src/KOKKOS/bond_class2_kokkos.h index 2374680b42..8287cacd2c 100644 --- a/src/KOKKOS/bond_class2_kokkos.h +++ b/src/KOKKOS/bond_class2_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index 2d606474f9..2e81bb856e 100644 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h index ce436aaa06..8f95cfe2c3 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.h +++ b/src/KOKKOS/bond_harmonic_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h index b66de5a0d0..c0f17ade86 100644 --- a/src/KOKKOS/comm_kokkos.h +++ b/src/KOKKOS/comm_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/comm_tiled_kokkos.h b/src/KOKKOS/comm_tiled_kokkos.h index 28f88de7b3..50583d4e99 100644 --- a/src/KOKKOS/comm_tiled_kokkos.h +++ b/src/KOKKOS/comm_tiled_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/compute_coord_atom_kokkos.h b/src/KOKKOS/compute_coord_atom_kokkos.h index 3fcd5cb1f4..ec2c369e51 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.h +++ b/src/KOKKOS/compute_coord_atom_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index d55f7dc264..c561b73e28 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h index 4016bfadfd..88f1250eb9 100644 --- a/src/KOKKOS/compute_temp_kokkos.h +++ b/src/KOKKOS/compute_temp_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h index 5e26ce08fd..457cc14465 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.h +++ b/src/KOKKOS/dihedral_charmm_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/dihedral_class2_kokkos.h b/src/KOKKOS/dihedral_class2_kokkos.h index e6410dbe09..48cf97c1a3 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.h +++ b/src/KOKKOS/dihedral_class2_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.h b/src/KOKKOS/dihedral_harmonic_kokkos.h index 26d5d8f91a..c0e0048f6a 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.h +++ b/src/KOKKOS/dihedral_harmonic_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h index dd5579a678..9ccd06a7bb 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.h +++ b/src/KOKKOS/dihedral_opls_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h index be0a036d06..e32c890288 100644 --- a/src/KOKKOS/domain_kokkos.h +++ b/src/KOKKOS/domain_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h index 9a20580d4a..9955cc8a88 100644 --- a/src/KOKKOS/fft3d_kokkos.h +++ b/src/KOKKOS/fft3d_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index ba62670bdf..97a419c88e 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 3d30813b76..c8e052ab5f 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index d209bf3592..a70cc56c2e 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_enforce2d_kokkos.h b/src/KOKKOS/fix_enforce2d_kokkos.h index a89cc57e84..bb5abd87df 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.h +++ b/src/KOKKOS/fix_enforce2d_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 97c0c4b252..e18209a63a 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_freeze_kokkos.h b/src/KOKKOS/fix_freeze_kokkos.h index 03ccbdc634..2f582ca38d 100644 --- a/src/KOKKOS/fix_freeze_kokkos.h +++ b/src/KOKKOS/fix_freeze_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_gravity_kokkos.h b/src/KOKKOS/fix_gravity_kokkos.h index b7f9508aa3..78d437c958 100644 --- a/src/KOKKOS/fix_gravity_kokkos.h +++ b/src/KOKKOS/fix_gravity_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index 61ead51b6c..77a31ba5d0 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_minimize_kokkos.h b/src/KOKKOS/fix_minimize_kokkos.h index b8412d4b0e..b036103b12 100644 --- a/src/KOKKOS/fix_minimize_kokkos.h +++ b/src/KOKKOS/fix_minimize_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_momentum_kokkos.h b/src/KOKKOS/fix_momentum_kokkos.h index 5e96ef7235..d3fa57644a 100644 --- a/src/KOKKOS/fix_momentum_kokkos.h +++ b/src/KOKKOS/fix_momentum_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_neigh_history_kokkos.h b/src/KOKKOS/fix_neigh_history_kokkos.h index 63ba997aa3..4c241ae209 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.h +++ b/src/KOKKOS/fix_neigh_history_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_nh_kokkos.h b/src/KOKKOS/fix_nh_kokkos.h index 06c4fecab1..3fe64b4b6f 100644 --- a/src/KOKKOS/fix_nh_kokkos.h +++ b/src/KOKKOS/fix_nh_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_nph_kokkos.h b/src/KOKKOS/fix_nph_kokkos.h index 09e5240472..3c23d5bb9d 100644 --- a/src/KOKKOS/fix_nph_kokkos.h +++ b/src/KOKKOS/fix_nph_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_npt_kokkos.h b/src/KOKKOS/fix_npt_kokkos.h index 30e0c17e66..bf54dc31e8 100644 --- a/src/KOKKOS/fix_npt_kokkos.h +++ b/src/KOKKOS/fix_npt_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_nve_kokkos.h b/src/KOKKOS/fix_nve_kokkos.h index ea8c54324b..989768a1c0 100644 --- a/src/KOKKOS/fix_nve_kokkos.h +++ b/src/KOKKOS/fix_nve_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.h b/src/KOKKOS/fix_nve_sphere_kokkos.h index 88edc2a586..c28f453360 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.h +++ b/src/KOKKOS/fix_nve_sphere_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_nvt_kokkos.h b/src/KOKKOS/fix_nvt_kokkos.h index 0db4f65b46..38db81392b 100644 --- a/src/KOKKOS/fix_nvt_kokkos.h +++ b/src/KOKKOS/fix_nvt_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_property_atom_kokkos.h b/src/KOKKOS/fix_property_atom_kokkos.h index 4b10d4b4aa..77068e3601 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.h +++ b/src/KOKKOS/fix_property_atom_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h index 5fbac65d80..7cabc967e2 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.h +++ b/src/KOKKOS/fix_qeq_reax_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.h b/src/KOKKOS/fix_reaxc_bonds_kokkos.h index 31a7b6e714..5246371055 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.h +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.h b/src/KOKKOS/fix_reaxc_species_kokkos.h index eb9dd99187..b30312139a 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.h +++ b/src/KOKKOS/fix_reaxc_species_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 1a4f74eda0..bdfa3f556d 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h index 25ccc2bab9..86239d7d0b 100644 --- a/src/KOKKOS/fix_setforce_kokkos.h +++ b/src/KOKKOS/fix_setforce_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h index 601e287252..1b265147c4 100644 --- a/src/KOKKOS/fix_shake_kokkos.h +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 1f55d25b0e..6805101378 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index 21ce6db6f0..fc7557c162 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.h b/src/KOKKOS/fix_wall_reflect_kokkos.h index 0733096047..135216ed12 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.h +++ b/src/KOKKOS/fix_wall_reflect_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/gridcomm_kokkos.h b/src/KOKKOS/gridcomm_kokkos.h index 270ad98ad0..68981c1832 100644 --- a/src/KOKKOS/gridcomm_kokkos.h +++ b/src/KOKKOS/gridcomm_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/improper_class2_kokkos.h b/src/KOKKOS/improper_class2_kokkos.h index 3f57a3c5ac..9eafce55df 100644 --- a/src/KOKKOS/improper_class2_kokkos.h +++ b/src/KOKKOS/improper_class2_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h index 4f2ff10126..8dcad725de 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.h +++ b/src/KOKKOS/improper_harmonic_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/kissfft_kokkos.h b/src/KOKKOS/kissfft_kokkos.h index 89e132e85a..97ec5749a8 100644 --- a/src/KOKKOS/kissfft_kokkos.h +++ b/src/KOKKOS/kissfft_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index 0994ff6e01..a83f7ba435 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h index 855ccf9108..4e51b7c53d 100644 --- a/src/KOKKOS/kokkos_base.h +++ b/src/KOKKOS/kokkos_base.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/kokkos_base_fft.h b/src/KOKKOS/kokkos_base_fft.h index c087a4d3f6..1f1430e363 100644 --- a/src/KOKKOS/kokkos_base_fft.h +++ b/src/KOKKOS/kokkos_base_fft.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/kokkos_few.h b/src/KOKKOS/kokkos_few.h index 4c62b13fea..48f6ed7390 100644 --- a/src/KOKKOS/kokkos_few.h +++ b/src/KOKKOS/kokkos_few.h @@ -1,3 +1,4 @@ +// clang-format off #ifndef KOKKOS_FEW_H #define KOKKOS_FEW_H diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index a00c43bd2d..a63ca5f8f5 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h index 02b05739ee..5d919925f4 100644 --- a/src/KOKKOS/math_special_kokkos.h +++ b/src/KOKKOS/math_special_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h index 186168b9b1..86cce893c0 100644 --- a/src/KOKKOS/memory_kokkos.h +++ b/src/KOKKOS/memory_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/min_cg_kokkos.h b/src/KOKKOS/min_cg_kokkos.h index 62cf16e3af..ee74deb31c 100644 --- a/src/KOKKOS/min_cg_kokkos.h +++ b/src/KOKKOS/min_cg_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/min_kokkos.h b/src/KOKKOS/min_kokkos.h index 8cfb3c7c24..312da6247d 100644 --- a/src/KOKKOS/min_kokkos.h +++ b/src/KOKKOS/min_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/min_linesearch_kokkos.h b/src/KOKKOS/min_linesearch_kokkos.h index 6a82c43b93..69042c85c0 100644 --- a/src/KOKKOS/min_linesearch_kokkos.h +++ b/src/KOKKOS/min_linesearch_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/modify_kokkos.h b/src/KOKKOS/modify_kokkos.h index 99fbb26c5c..f15ea6d9e2 100644 --- a/src/KOKKOS/modify_kokkos.h +++ b/src/KOKKOS/modify_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/nbin_kokkos.h b/src/KOKKOS/nbin_kokkos.h index 1cfd930030..5882111d1e 100644 --- a/src/KOKKOS/nbin_kokkos.h +++ b/src/KOKKOS/nbin_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index 559b793288..3eafcecb27 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h index ed62a5d859..3226407fe9 100644 --- a/src/KOKKOS/neigh_bond_kokkos.h +++ b/src/KOKKOS/neigh_bond_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index 727295ead1..f97633c8c7 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h index 74b82e88ce..2d656b825b 100644 --- a/src/KOKKOS/neighbor_kokkos.h +++ b/src/KOKKOS/neighbor_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/npair_copy_kokkos.h b/src/KOKKOS/npair_copy_kokkos.h index 88b2b792d5..6217a29144 100644 --- a/src/KOKKOS/npair_copy_kokkos.h +++ b/src/KOKKOS/npair_copy_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/npair_halffull_kokkos.h b/src/KOKKOS/npair_halffull_kokkos.h index cc26d36989..a977801ca2 100644 --- a/src/KOKKOS/npair_halffull_kokkos.h +++ b/src/KOKKOS/npair_halffull_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 2fcf106a99..fb832b50dc 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/npair_skip_kokkos.h b/src/KOKKOS/npair_skip_kokkos.h index 11e9fc79cf..ac962336bc 100644 --- a/src/KOKKOS/npair_skip_kokkos.h +++ b/src/KOKKOS/npair_skip_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index ab0894a676..e6025c06cf 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pack_kokkos.h b/src/KOKKOS/pack_kokkos.h index 3baad002b6..244af8f796 100644 --- a/src/KOKKOS/pack_kokkos.h +++ b/src/KOKKOS/pack_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- SPARTA - Stochastic PArallel Rarefied-gas Time-accurate Analyzer http://sparta.sandia.gov diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h index 893ad4beda..2467d94d27 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h index 44d3adf3b4..17aa0f5692 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h index 65878f9839..f79f33c77d 100644 --- a/src/KOKKOS/pair_buck_kokkos.h +++ b/src/KOKKOS/pair_buck_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h index 3f268f472e..ef17a2343c 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_coul_cut_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h index 0b91a09578..8bb2a5c2e8 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_coul_debye_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h index 976bc8516c..c69335d455 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_coul_dsf_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h index 4d94885a01..a2598959e5 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.h +++ b/src/KOKKOS/pair_coul_long_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h index 480129af02..295e4eeb5f 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.h +++ b/src/KOKKOS/pair_coul_wolf_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index a494322963..2cfc21d0dd 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index 48b33501e2..abe5d38db2 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index 6fc69a5c26..1e7c630a8c 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index 8a1abd8755..1534522362 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 920caef4ca..3d35e1f2fc 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h index 351913d2ef..def0891592 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h index baf141d4ca..3e31136521 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.h +++ b/src/KOKKOS/pair_hybrid_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h index 423bd48ea1..30674bd8bb 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 08c33ca04c..d8c9aa97d6 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h index 7122584b29..910cdecc8c 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h index f13a641b1b..4114ab3ac8 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h index 089fcb9ebb..987104072b 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h index 756fb5d896..c75d0d6f8a 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h index 3a7b9f6066..e92a94a54a 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h index cc7304a8ee..275a48cfc9 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h index b6e16bb1a8..9b7d8ae01a 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h index 0f903d0474..27190b3f5d 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h index 71e8ed60df..d1f64dd060 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h index 1cd6904770..6638680687 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h index 2ddeb48289..25c88588e7 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h index fa3ec3908b..c44744357c 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.h +++ b/src/KOKKOS/pair_lj_expand_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h index 0c3cd86acf..512631b0dd 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h index a89362533f..c1506c1e00 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_sdk_kokkos.h index 51c60cb796..031991c94c 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.h +++ b/src/KOKKOS/pair_lj_sdk_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_morse_kokkos.h b/src/KOKKOS/pair_morse_kokkos.h index b4e2a8d7a7..617c207103 100644 --- a/src/KOKKOS/pair_morse_kokkos.h +++ b/src/KOKKOS/pair_morse_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index 1db4d61c52..c811e8aea6 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h index b7e99d914b..585e2ffb4e 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxc_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 000b9fb38b..94b692a031 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 379140288f..278bf52821 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h index fbe676a35a..be4b798d19 100644 --- a/src/KOKKOS/pair_sw_kokkos.h +++ b/src/KOKKOS/pair_sw_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index d1cc7705b9..d5c23bb2c4 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index c1d79ab96a..c80d145a22 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h index 88cf8fcd04..f2e9d4ba8e 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.h +++ b/src/KOKKOS/pair_tersoff_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h index f3a8d1c655..cb866a6655 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.h +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h index 5b19e5f325..6785ba4b44 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h index 79ec7e5454..7da26a1637 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.h +++ b/src/KOKKOS/pair_vashishta_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h index 52de7fa1d8..6dbf7eedb0 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.h +++ b/src/KOKKOS/pair_yukawa_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pair_zbl_kokkos.h b/src/KOKKOS/pair_zbl_kokkos.h index fa33e7db2a..f8dcdebd28 100644 --- a/src/KOKKOS/pair_zbl_kokkos.h +++ b/src/KOKKOS/pair_zbl_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h index aa4f46235a..4590a298f3 100644 --- a/src/KOKKOS/pppm_kokkos.h +++ b/src/KOKKOS/pppm_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h index fd7f773ca6..65c93034c4 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.h +++ b/src/KOKKOS/rand_pool_wrap_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h index 1e5f6d063c..f326ae6770 100644 --- a/src/KOKKOS/region_block_kokkos.h +++ b/src/KOKKOS/region_block_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/remap_kokkos.h b/src/KOKKOS/remap_kokkos.h index c77301503f..336a3a9419 100644 --- a/src/KOKKOS/remap_kokkos.h +++ b/src/KOKKOS/remap_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index 72baa32c7c..2d1b8148c2 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index db710780ba..8f28c2ada6 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index e10d65f7d2..4f87e39e9b 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index 86212eb084..843261760e 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -37,25 +37,25 @@ class Ewald : public KSpace { void compute_group_group(int, int, int); protected: - int kxmax,kymax,kzmax; - int kcount,kmax,kmax3d,kmax_created; - double gsqmx,volume; + int kxmax, kymax, kzmax; + int kcount, kmax, kmax3d, kmax_created; + double gsqmx, volume; int nmax; double unitk[3]; - int *kxvecs,*kyvecs,*kzvecs; - int kxmax_orig,kymax_orig,kzmax_orig; + int *kxvecs, *kyvecs, *kzvecs; + int kxmax_orig, kymax_orig, kzmax_orig; double *ug; - double **eg,**vg; + double **eg, **vg; double **ek; - double *sfacrl,*sfacim,*sfacrl_all,*sfacim_all; - double ***cs,***sn; + double *sfacrl, *sfacim, *sfacrl_all, *sfacim_all; + double ***cs, ***sn; // group-group interactions int group_allocate_flag; - double *sfacrl_A,*sfacim_A,*sfacrl_A_all,*sfacim_A_all; - double *sfacrl_B,*sfacim_B,*sfacrl_B_all,*sfacim_B_all; + double *sfacrl_A, *sfacim_A, *sfacrl_A_all, *sfacim_A_all; + double *sfacrl_B, *sfacim_B, *sfacrl_B_all, *sfacim_B_all; double rms(int, double, bigint, double); virtual void eik_dot_r(); @@ -72,12 +72,12 @@ class Ewald : public KSpace { // group-group interactions - void slabcorr_groups(int,int,int); + void slabcorr_groups(int, int, int); void allocate_groups(); void deallocate_groups(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h index 14b9870de1..a86b0fea91 100644 --- a/src/KSPACE/ewald_dipole.h +++ b/src/KSPACE/ewald_dipole.h @@ -33,9 +33,9 @@ class EwaldDipole : public Ewald { virtual void compute(int, int); protected: - double musum,musqsum,mu2; - double **tk; // field for torque - double **vc; // virial per k + double musum, musqsum, mu2; + double **tk; // field for torque + double **vc; // virial per k void musum_musq(); double rms_dipole(int, double, bigint); @@ -44,10 +44,9 @@ class EwaldDipole : public Ewald { double NewtonSolve(double, double, bigint, double, double); double f(double, double, bigint, double, double); double derivf(double, double, bigint, double, double); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/ewald_dipole_spin.h b/src/KSPACE/ewald_dipole_spin.h index 34e673f11e..795275780a 100644 --- a/src/KSPACE/ewald_dipole_spin.h +++ b/src/KSPACE/ewald_dipole_spin.h @@ -33,19 +33,18 @@ class EwaldDipoleSpin : public EwaldDipole { void compute(int, int); protected: - double hbar; // reduced Planck's constant - double mub; // Bohr's magneton - double mu_0; // vacuum permeability - double mub2mu0; // prefactor for mech force - double mub2mu0hbinv; // prefactor for mag force + double hbar; // reduced Planck's constant + double mub; // Bohr's magneton + double mu_0; // vacuum permeability + double mub2mu0; // prefactor for mech force + double mub2mu0hbinv; // prefactor for mag force void spsum_musq(); virtual void eik_dot_r(); void slabcorr(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index f932a98af1..28bd05becc 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -24,10 +24,13 @@ KSpaceStyle(ewald/disp,EwaldDisp); namespace LAMMPS_NS { -#define EWALD_NORDER 6 -#define EWALD_NFUNCS 4 -#define EWALD_MAX_NSUMS 10 -#define EWALD_NSUMS {1, 1, 7, 1} +#define EWALD_NORDER 6 +#define EWALD_NFUNCS 4 +#define EWALD_MAX_NSUMS 10 +#define EWALD_NSUMS \ + { \ + 1, 1, 7, 1 \ + } class EwaldDisp : public KSpace { public: @@ -37,18 +40,17 @@ class EwaldDisp : public KSpace { void setup(); void settings(int, char **); void compute(int, int); - double memory_usage() {return bytes;} + double memory_usage() { return bytes; } private: double unit[6]; int function[EWALD_NFUNCS], first_output; - int nkvec, nkvec_max, nevec, nevec_max, - nbox, nfunctions, nsums, sums; + int nkvec, nkvec_max, nevec, nevec_max, nbox, nfunctions, nsums, sums; int peratom_allocate_flag; int nmax; double bytes; - double gsqmx,q2,b2,M2; + double gsqmx, q2, b2, M2; double *kenergy, energy_self[EWALD_NFUNCS]; double *kvirial, virial_self[EWALD_NFUNCS]; double **energy_self_peratom; @@ -58,7 +60,9 @@ class EwaldDisp : public KSpace { struct kvector *kvec; double mumurd2e, dielectric, *B, volume; - struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS]; + struct Sum { + double x, x2; + } sum[EWALD_MAX_NSUMS]; struct complex *cek_local, *cek_global; double rms(int, double, bigint, double, double, double); @@ -86,7 +90,7 @@ class EwaldDisp : public KSpace { double derivf(double, double, bigint, double, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h index 478cbb05e5..87e9d2fb52 100644 --- a/src/KSPACE/fft3d.h +++ b/src/KSPACE/fft3d.h @@ -46,7 +46,7 @@ typedef float _Complex FFT_DATA; #elif defined(FFT_FFTW3) #include "fftw3.h" typedef fftwf_complex FFT_DATA; -#define FFTW_API(function) fftwf_ ## function +#define FFTW_API(function) fftwf_##function #else @@ -57,12 +57,12 @@ typedef fftwf_complex FFT_DATA; #endif #define kiss_fft_scalar float typedef struct { - kiss_fft_scalar re; - kiss_fft_scalar im; + kiss_fft_scalar re; + kiss_fft_scalar im; } FFT_DATA; struct kiss_fft_state; -typedef struct kiss_fft_state* kiss_fft_cfg; +typedef struct kiss_fft_state *kiss_fft_cfg; #endif // ------------------------------------------------------------------------- @@ -79,7 +79,7 @@ typedef double _Complex FFT_DATA; #elif defined(FFT_FFTW3) #include "fftw3.h" typedef fftw_complex FFT_DATA; -#define FFTW_API(function) fftw_ ## function +#define FFTW_API(function) fftw_##function #else @@ -89,12 +89,12 @@ typedef fftw_complex FFT_DATA; #endif #define kiss_fft_scalar double typedef struct { - kiss_fft_scalar re; - kiss_fft_scalar im; + kiss_fft_scalar re; + kiss_fft_scalar im; } FFT_DATA; struct kiss_fft_state; -typedef struct kiss_fft_state* kiss_fft_cfg; +typedef struct kiss_fft_state *kiss_fft_cfg; #endif #else @@ -106,21 +106,21 @@ typedef struct kiss_fft_state* kiss_fft_cfg; // details of how to do a 3d FFT struct fft_plan_3d { - struct remap_plan_3d *pre_plan; // remap from input -> 1st FFTs - struct remap_plan_3d *mid1_plan; // remap from 1st -> 2nd FFTs - struct remap_plan_3d *mid2_plan; // remap from 2nd -> 3rd FFTs - struct remap_plan_3d *post_plan; // remap from 3rd FFTs -> output - FFT_DATA *copy; // memory for remap results (if needed) - FFT_DATA *scratch; // scratch space for remaps - int total1,total2,total3; // # of 1st,2nd,3rd FFTs (times length) - int length1,length2,length3; // length of 1st,2nd,3rd FFTs - int pre_target; // where to put remap results - int mid1_target,mid2_target; - int scaled; // whether to scale FFT results - int normnum; // # of values to rescale - double norm; // normalization factor for rescaling + struct remap_plan_3d *pre_plan; // remap from input -> 1st FFTs + struct remap_plan_3d *mid1_plan; // remap from 1st -> 2nd FFTs + struct remap_plan_3d *mid2_plan; // remap from 2nd -> 3rd FFTs + struct remap_plan_3d *post_plan; // remap from 3rd FFTs -> output + FFT_DATA *copy; // memory for remap results (if needed) + FFT_DATA *scratch; // scratch space for remaps + int total1, total2, total3; // # of 1st,2nd,3rd FFTs (times length) + int length1, length2, length3; // length of 1st,2nd,3rd FFTs + int pre_target; // where to put remap results + int mid1_target, mid2_target; + int scaled; // whether to scale FFT results + int normnum; // # of values to rescale + double norm; // normalization factor for rescaling - // system specific 1d FFT info + // system specific 1d FFT info #if defined(FFT_MKL) DFTI_DESCRIPTOR *handle_fast; DFTI_DESCRIPTOR *handle_mid; @@ -145,15 +145,13 @@ struct fft_plan_3d { // function prototypes extern "C" { - void fft_3d(FFT_DATA *, FFT_DATA *, int, struct fft_plan_3d *); - struct fft_plan_3d *fft_3d_create_plan(MPI_Comm, int, int, int, - int, int, int, int, int, - int, int, int, int, int, int, int, - int, int, int *, int); - void fft_3d_destroy_plan(struct fft_plan_3d *); - void factor(int, int *, int *); - void bifactor(int, int *, int *); - void fft_1d_only(FFT_DATA *, int, int, struct fft_plan_3d *); +void fft_3d(FFT_DATA *, FFT_DATA *, int, struct fft_plan_3d *); +struct fft_plan_3d *fft_3d_create_plan(MPI_Comm, int, int, int, int, int, int, int, int, int, int, + int, int, int, int, int, int, int, int *, int); +void fft_3d_destroy_plan(struct fft_plan_3d *); +void factor(int, int *, int *); +void bifactor(int, int *, int *); +void fft_1d_only(FFT_DATA *, int, int, struct fft_plan_3d *); } /* ERROR/WARNING messages: diff --git a/src/KSPACE/fft3d_wrap.h b/src/KSPACE/fft3d_wrap.h index 6deb9baf03..97e9dce82f 100644 --- a/src/KSPACE/fft3d_wrap.h +++ b/src/KSPACE/fft3d_wrap.h @@ -14,17 +14,17 @@ #ifndef LMP_FFT3D_WRAP_H #define LMP_FFT3D_WRAP_H -#include "pointers.h" #include "fft3d.h" +#include "pointers.h" namespace LAMMPS_NS { class FFT3d : protected Pointers { public: - enum{FORWARD=1,BACKWARD=-1}; + enum { FORWARD = 1, BACKWARD = -1 }; - FFT3d(class LAMMPS *, MPI_Comm,int,int,int,int,int,int,int,int,int, - int,int,int,int,int,int,int,int,int *,int); + FFT3d(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, int, + int, int, int, int, int *, int); ~FFT3d(); void compute(FFT_SCALAR *, FFT_SCALAR *, int); void timing1d(FFT_SCALAR *, int, int); @@ -33,7 +33,7 @@ class FFT3d : protected Pointers { struct fft_plan_3d *plan; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/KSPACE/fix_tune_kspace.h b/src/KSPACE/fix_tune_kspace.h index b5e8fe8237..cbf9cef846 100644 --- a/src/KSPACE/fix_tune_kspace.h +++ b/src/KSPACE/fix_tune_kspace.h @@ -22,7 +22,6 @@ FixStyle(tune/kspace,FixTuneKspace); #include "fix.h" - namespace LAMMPS_NS { class FixTuneKspace : public Fix { @@ -45,12 +44,12 @@ class FixTuneKspace : public Fix { private: int nevery; - int last_step; // previous timestep when timing info was collected - double last_spcpu; // old elapsed CPU time value - int firststep; // 0 if this is the first time timing info is collected - int niter; // number of kspace switches + int last_step; // previous timestep when timing info was collected + double last_spcpu; // old elapsed CPU time value + int firststep; // 0 if this is the first time timing info is collected + int niter; // number of kspace switches - double ewald_time,pppm_time,msm_time; + double ewald_time, pppm_time, msm_time; double pair_cut_coul; std::string acc_str; std::string kspace_style; @@ -62,25 +61,25 @@ class FixTuneKspace : public Fix { double old_slab_volfactor; int niter_adjust_rcut; - double ax_brent,bx_brent,cx_brent,dx_brent; - double fa_brent,fb_brent,fc_brent,fd_brent; - double v_brent,w_brent,x_brent; - double fv_brent,fw_brent,fx_brent; - double a_brent,b_brent; + double ax_brent, bx_brent, cx_brent, dx_brent; + double fa_brent, fb_brent, fc_brent, fd_brent; + double v_brent, w_brent, x_brent; + double fv_brent, fw_brent, fx_brent; + double a_brent, b_brent; double fd2_brent; double dxlim; - bool keep_bracketing,first_brent_pass; - bool converged,need_fd2_brent; + bool keep_bracketing, first_brent_pass; + bool converged, need_fd2_brent; inline void shft3(double &a, double &b, double &c, const double d) { - a=b; - b=c; - c=d; + a = b; + b = c; + c = d; } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/gridcomm.h b/src/KSPACE/gridcomm.h index 4cadfdbf29..0d086273f1 100644 --- a/src/KSPACE/gridcomm.h +++ b/src/KSPACE/gridcomm.h @@ -20,51 +20,46 @@ namespace LAMMPS_NS { class GridComm : protected Pointers { public: - GridComm(class LAMMPS *, MPI_Comm, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int, int); - GridComm(class LAMMPS *, MPI_Comm, int, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int, int); + GridComm(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, + int, int, int); + GridComm(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, + int, int, int, int, int, int, int, int, int, int); virtual ~GridComm(); void setup(int &, int &); int ghost_adjacent(); - void forward_comm_kspace(class KSpace *, int, int, int, - void *, void *, MPI_Datatype); - void reverse_comm_kspace(class KSpace *, int, int, int, - void *, void *, MPI_Datatype); + void forward_comm_kspace(class KSpace *, int, int, int, void *, void *, MPI_Datatype); + void reverse_comm_kspace(class KSpace *, int, int, int, void *, void *, MPI_Datatype); protected: - int me,nprocs; - int layout; // REGULAR or TILED - MPI_Comm gridcomm; // communicator for this class - // usually world, but MSM calls with subset + int me, nprocs; + int layout; // REGULAR or TILED + MPI_Comm gridcomm; // communicator for this class + // usually world, but MSM calls with subset // inputs from caller via constructor - int nx,ny,nz; // size of global grid in all 3 dims - int inxlo,inxhi; // inclusive extent of my grid chunk - int inylo,inyhi; // 0 <= in <= N-1 - int inzlo,inzhi; - int outxlo,outxhi; // inclusive extent of my grid chunk plus - int outylo,outyhi; // ghost cells in all 6 directions - int outzlo,outzhi; // lo indices can be < 0, hi indices can be >= N - int fullxlo,fullxhi; // extent of grid chunk that caller stores - int fullylo,fullyhi; // can be same as out indices or larger - int fullzlo,fullzhi; + int nx, ny, nz; // size of global grid in all 3 dims + int inxlo, inxhi; // inclusive extent of my grid chunk + int inylo, inyhi; // 0 <= in <= N-1 + int inzlo, inzhi; + int outxlo, outxhi; // inclusive extent of my grid chunk plus + int outylo, outyhi; // ghost cells in all 6 directions + int outzlo, outzhi; // lo indices can be < 0, hi indices can be >= N + int fullxlo, fullxhi; // extent of grid chunk that caller stores + int fullylo, fullyhi; // can be same as out indices or larger + int fullzlo, fullzhi; // ------------------------------------------- // internal variables for REGULAR layout // ------------------------------------------- - int procxlo,procxhi; // 6 neighbor procs that adjoin me - int procylo,procyhi; // not used for comm_style = tiled - int proczlo,proczhi; + int procxlo, procxhi; // 6 neighbor procs that adjoin me + int procylo, procyhi; // not used for comm_style = tiled + int proczlo, proczhi; - int ghostxlo,ghostxhi; // # of my owned grid planes needed - int ghostylo,ghostyhi; // by neighobr procs in each dir as their ghost planes - int ghostzlo,ghostzhi; + int ghostxlo, ghostxhi; // # of my owned grid planes needed + int ghostylo, ghostyhi; // by neighobr procs in each dir as their ghost planes + int ghostzlo, ghostzhi; // swap = exchange of owned and ghost grid cells between 2 procs, including self @@ -77,22 +72,22 @@ class GridComm : protected Pointers { int *unpacklist; // 3d array offsets to unpack }; - int nswap,maxswap; + int nswap, maxswap; Swap *swap; // ------------------------------------------- // internal variables for TILED layout // ------------------------------------------- - int *overlap_procs; // length of Nprocs in communicator - MPI_Request *requests; // length of max messages this proc receives + int *overlap_procs; // length of Nprocs in communicator + MPI_Request *requests; // length of max messages this proc receives // RCB tree of cut info // each proc contributes one value, except proc 0 struct RCBinfo { - int dim; // 0,1,2 = which dim the cut is in - int cut; // grid index of lowest cell in upper half of cut + int dim; // 0,1,2 = which dim the cut is in + int cut; // grid index of lowest cell in upper half of cut }; RCBinfo *rcbinfo; @@ -101,37 +96,37 @@ class GridComm : protected Pointers { // includes overlaps across periodic boundaries, can also be self struct Overlap { - int proc; // proc whose owned cells overlap my ghost cells - int box[6]; // box that overlaps otherproc's owned cells - // this box is wholly contained within global grid - int pbc[3]; // PBC offsets to convert box to a portion of my ghost box - // my ghost box may extend beyond global grid + int proc; // proc whose owned cells overlap my ghost cells + int box[6]; // box that overlaps otherproc's owned cells + // this box is wholly contained within global grid + int pbc[3]; // PBC offsets to convert box to a portion of my ghost box + // my ghost box may extend beyond global grid }; - int noverlap,maxoverlap; + int noverlap, maxoverlap; Overlap *overlap; // request = sent to each proc whose owned cells overlap my ghost cells struct Request { - int sender; // sending proc - int index; // index of overlap on sender - int box[6]; // box that overlaps receiver's owned cells - // wholly contained within global grid + int sender; // sending proc + int index; // index of overlap on sender + int box[6]; // box that overlaps receiver's owned cells + // wholly contained within global grid }; - Request *srequest,*rrequest; + Request *srequest, *rrequest; // response = reply from each proc whose owned cells overlap my ghost cells struct Response { - int index; // index of my overlap for the initial request - int box[6]; // box that overlaps responder's owned cells - // wholly contained within global grid - // has to unwrapped by PBC to map to my ghost cells + int index; // index of my overlap for the initial request + int box[6]; // box that overlaps responder's owned cells + // wholly contained within global grid + // has to unwrapped by PBC to map to my ghost cells }; - Response *sresponse,*rresponse; + Response *sresponse, *rresponse; // send = proc to send a subset of my owned cells to, for forward comm // for reverse comm, proc I receive ghost overlaps with my owned cells from @@ -155,7 +150,7 @@ class GridComm : protected Pointers { int offset; }; - int adjacent; // 0 on a proc who receives ghosts from a non-neighbor proc + int adjacent; // 0 on a proc who receives ghosts from a non-neighbor proc // copy = subset of my owned cells to copy into subset of my ghost cells // that describes forward comm, for reverse comm it is the opposite @@ -167,7 +162,7 @@ class GridComm : protected Pointers { int *unpacklist; }; - int nsend,nrecv,ncopy; + int nsend, nrecv, ncopy; Send *send; Recv *recv; Copy *copy; @@ -176,11 +171,8 @@ class GridComm : protected Pointers { // internal methods // ------------------------------------------- - void initialize(MPI_Comm, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int, int); + void initialize(MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, int, int, + int, int, int, int, int, int, int, int, int, int, int, int, int); virtual void setup_regular(int &, int &); virtual void setup_tiled(int &, int &); void ghost_box_drop(int *, int *); @@ -189,14 +181,10 @@ class GridComm : protected Pointers { int ghost_adjacent_regular(); int ghost_adjacent_tiled(); - void forward_comm_kspace_regular(class KSpace *, int, int, int, - void *, void *, MPI_Datatype); - void forward_comm_kspace_tiled(class KSpace *, int, int, int, - void *, void *, MPI_Datatype); - void reverse_comm_kspace_regular(class KSpace *, int, int, int, - void *, void *, MPI_Datatype); - void reverse_comm_kspace_tiled(class KSpace *, int, int, int, - void *, void *, MPI_Datatype); + void forward_comm_kspace_regular(class KSpace *, int, int, int, void *, void *, MPI_Datatype); + void forward_comm_kspace_tiled(class KSpace *, int, int, int, void *, void *, MPI_Datatype); + void reverse_comm_kspace_regular(class KSpace *, int, int, int, void *, void *, MPI_Datatype); + void reverse_comm_kspace_tiled(class KSpace *, int, int, int, void *, void *, MPI_Datatype); virtual void grow_swap(); void grow_overlap(); @@ -204,6 +192,6 @@ class GridComm : protected Pointers { int indices(int *&, int, int, int, int, int, int); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/KSPACE/kissfft.h b/src/KSPACE/kissfft.h index 8cb6dec820..d519214ef4 100644 --- a/src/KSPACE/kissfft.h +++ b/src/KSPACE/kissfft.h @@ -17,9 +17,9 @@ #ifndef LMP_FFT_KISSFFT #define LMP_FFT_KISSFFT +#include #include #include -#include #if defined(_OPENMP) #include @@ -69,10 +69,10 @@ /* e.g. an fft of length 128 has 4 factors as far as kissfft is concerned: 4*4*4*2 */ struct kiss_fft_state { - int nfft; - int inverse; - int factors[2*MAXFACTORS]; - FFT_DATA twiddles[1]; + int nfft; + int inverse; + int factors[2 * MAXFACTORS]; + FFT_DATA twiddles[1]; }; #ifdef KISS_FFT_USE_ALLOCA @@ -81,15 +81,15 @@ struct kiss_fft_state { // 1. FFT sizes that have "bad" factors. i.e. not 2,3 and 5 // 2. "in-place" FFTs. Notice the quotes, since kissfft does not really do an in-place transform. #include -#define KISS_FFT_TMP_ALLOC(nbytes) alloca(nbytes) -#define KISS_FFT_TMP_FREE(ptr) +#define KISS_FFT_TMP_ALLOC(nbytes) alloca(nbytes) +#define KISS_FFT_TMP_FREE(ptr) #else -#define KISS_FFT_TMP_ALLOC(nbytes) KISS_FFT_MALLOC(nbytes) -#define KISS_FFT_TMP_FREE(ptr) KISS_FFT_FREE(ptr) +#define KISS_FFT_TMP_ALLOC(nbytes) KISS_FFT_MALLOC(nbytes) +#define KISS_FFT_TMP_FREE(ptr) KISS_FFT_FREE(ptr) #endif -static kiss_fft_cfg kiss_fft_alloc(int,int,void *,size_t *); -static void kiss_fft(kiss_fft_cfg,const FFT_DATA *,FFT_DATA *); +static kiss_fft_cfg kiss_fft_alloc(int, int, void *, size_t *); +static void kiss_fft(kiss_fft_cfg, const FFT_DATA *, FFT_DATA *); /* Explanation of macros dealing with complex math: @@ -101,285 +101,311 @@ static void kiss_fft(kiss_fft_cfg,const FFT_DATA *,FFT_DATA *); C_ADDTO( res , a) : res += a * */ -#define S_MUL(a,b) ( (a)*(b) ) -#define C_MUL(m,a,b) \ - do{ (m).re = (a).re*(b).re - (a).im*(b).im;\ - (m).im = (a).re*(b).im + (a).im*(b).re; }while(0) -#define C_FIXDIV(c,div) /* NOOP */ -#define C_MULBYSCALAR( c, s ) \ - do{ (c).re *= (s);\ - (c).im *= (s); }while(0) +#define S_MUL(a, b) ((a) * (b)) +#define C_MUL(m, a, b) \ + do { \ + (m).re = (a).re * (b).re - (a).im * (b).im; \ + (m).im = (a).re * (b).im + (a).im * (b).re; \ + } while (0) +#define C_FIXDIV(c, div) /* NOOP */ +#define C_MULBYSCALAR(c, s) \ + do { \ + (c).re *= (s); \ + (c).im *= (s); \ + } while (0) #ifndef CHECK_OVERFLOW_OP -# define CHECK_OVERFLOW_OP(a,op,b) /* noop */ +#define CHECK_OVERFLOW_OP(a, op, b) /* noop */ #endif -#define C_ADD( res, a,b)\ - do { \ - CHECK_OVERFLOW_OP((a).re,+,(b).re)\ - CHECK_OVERFLOW_OP((a).im,+,(b).im)\ - (res).re=(a).re+(b).re; (res).im=(a).im+(b).im; \ - }while(0) -#define C_SUB( res, a,b)\ - do { \ - CHECK_OVERFLOW_OP((a).re,-,(b).re)\ - CHECK_OVERFLOW_OP((a).im,-,(b).im)\ - (res).re=(a).re-(b).re; (res).im=(a).im-(b).im; \ - }while(0) -#define C_ADDTO( res , a)\ - do { \ - CHECK_OVERFLOW_OP((res).re,+,(a).re)\ - CHECK_OVERFLOW_OP((res).im,+,(a).im)\ - (res).re += (a).re; (res).im += (a).im;\ - }while(0) - -#define C_SUBFROM( res , a)\ - do {\ - CHECK_OVERFLOW_OP((res).re,-,(a).re)\ - CHECK_OVERFLOW_OP((res).im,-,(a).im)\ - (res).re -= (a).re; (res).im -= (a).im; \ - }while(0) +#define C_ADD(res, a, b) \ + do { \ + CHECK_OVERFLOW_OP((a).re, +, (b).re) \ + CHECK_OVERFLOW_OP((a).im, +, (b).im) \ + (res).re = (a).re + (b).re; \ + (res).im = (a).im + (b).im; \ + } while (0) +#define C_SUB(res, a, b) \ + do { \ + CHECK_OVERFLOW_OP((a).re, -, (b).re) \ + CHECK_OVERFLOW_OP((a).im, -, (b).im) \ + (res).re = (a).re - (b).re; \ + (res).im = (a).im - (b).im; \ + } while (0) +#define C_ADDTO(res, a) \ + do { \ + CHECK_OVERFLOW_OP((res).re, +, (a).re) \ + CHECK_OVERFLOW_OP((res).im, +, (a).im) \ + (res).re += (a).re; \ + (res).im += (a).im; \ + } while (0) +#define C_SUBFROM(res, a) \ + do { \ + CHECK_OVERFLOW_OP((res).re, -, (a).re) \ + CHECK_OVERFLOW_OP((res).im, -, (a).im) \ + (res).re -= (a).re; \ + (res).im -= (a).im; \ + } while (0) #define KISS_FFT_COS(phase) (kiss_fft_scalar) cos(phase) #define KISS_FFT_SIN(phase) (kiss_fft_scalar) sin(phase) -#define HALF_OF(x) ((x)*.5) +#define HALF_OF(x) ((x) *.5) -#define kf_cexp(x,phase) \ - do{ \ - (x)->re = KISS_FFT_COS(phase);\ - (x)->im = KISS_FFT_SIN(phase);\ - }while(0) +#define kf_cexp(x, phase) \ + do { \ + (x)->re = KISS_FFT_COS(phase); \ + (x)->im = KISS_FFT_SIN(phase); \ + } while (0) -static void kf_bfly2(FFT_DATA *Fout, const size_t fstride, - const kiss_fft_cfg st, int m) +static void kf_bfly2(FFT_DATA *Fout, const size_t fstride, const kiss_fft_cfg st, int m) { - FFT_DATA *Fout2; - FFT_DATA *tw1 = st->twiddles; - FFT_DATA t; + FFT_DATA *Fout2; + FFT_DATA *tw1 = st->twiddles; + FFT_DATA t; - Fout2 = Fout + m; - do { - C_FIXDIV(*Fout,2); C_FIXDIV(*Fout2,2); + Fout2 = Fout + m; + do { + C_FIXDIV(*Fout, 2); + C_FIXDIV(*Fout2, 2); - C_MUL (t, *Fout2 , *tw1); - tw1 += fstride; - C_SUB( *Fout2 , *Fout , t ); - C_ADDTO( *Fout , t ); - ++Fout2; - ++Fout; - } while(--m); + C_MUL(t, *Fout2, *tw1); + tw1 += fstride; + C_SUB(*Fout2, *Fout, t); + C_ADDTO(*Fout, t); + ++Fout2; + ++Fout; + } while (--m); } -static void kf_bfly4(FFT_DATA * Fout, const size_t fstride, - const kiss_fft_cfg st, const size_t m) +static void kf_bfly4(FFT_DATA *Fout, const size_t fstride, const kiss_fft_cfg st, const size_t m) { - FFT_DATA *tw1, *tw2, *tw3; - FFT_DATA scratch[6]; - size_t k=m; - const size_t m2=2*m; - const size_t m3=3*m; + FFT_DATA *tw1, *tw2, *tw3; + FFT_DATA scratch[6]; + size_t k = m; + const size_t m2 = 2 * m; + const size_t m3 = 3 * m; - tw3 = tw2 = tw1 = st->twiddles; + tw3 = tw2 = tw1 = st->twiddles; - do { - C_FIXDIV(*Fout,4); C_FIXDIV(Fout[m],4); C_FIXDIV(Fout[m2],4); C_FIXDIV(Fout[m3],4); + do { + C_FIXDIV(*Fout, 4); + C_FIXDIV(Fout[m], 4); + C_FIXDIV(Fout[m2], 4); + C_FIXDIV(Fout[m3], 4); - C_MUL(scratch[0],Fout[m] , *tw1 ); - C_MUL(scratch[1],Fout[m2] , *tw2 ); - C_MUL(scratch[2],Fout[m3] , *tw3 ); + C_MUL(scratch[0], Fout[m], *tw1); + C_MUL(scratch[1], Fout[m2], *tw2); + C_MUL(scratch[2], Fout[m3], *tw3); - C_SUB( scratch[5] , *Fout, scratch[1] ); - C_ADDTO(*Fout, scratch[1]); - C_ADD( scratch[3] , scratch[0] , scratch[2] ); - C_SUB( scratch[4] , scratch[0] , scratch[2] ); - C_SUB( Fout[m2], *Fout, scratch[3] ); - tw1 += fstride; - tw2 += fstride*2; - tw3 += fstride*3; - C_ADDTO( *Fout , scratch[3] ); + C_SUB(scratch[5], *Fout, scratch[1]); + C_ADDTO(*Fout, scratch[1]); + C_ADD(scratch[3], scratch[0], scratch[2]); + C_SUB(scratch[4], scratch[0], scratch[2]); + C_SUB(Fout[m2], *Fout, scratch[3]); + tw1 += fstride; + tw2 += fstride * 2; + tw3 += fstride * 3; + C_ADDTO(*Fout, scratch[3]); - if (st->inverse) { - Fout[m].re = scratch[5].re - scratch[4].im; - Fout[m].im = scratch[5].im + scratch[4].re; - Fout[m3].re = scratch[5].re + scratch[4].im; - Fout[m3].im = scratch[5].im - scratch[4].re; - } else{ - Fout[m].re = scratch[5].re + scratch[4].im; - Fout[m].im = scratch[5].im - scratch[4].re; - Fout[m3].re = scratch[5].re - scratch[4].im; - Fout[m3].im = scratch[5].im + scratch[4].re; - } - ++Fout; - } while(--k); -} - -static void kf_bfly3(FFT_DATA * Fout, const size_t fstride, - const kiss_fft_cfg st, size_t m) -{ - size_t k=m; - const size_t m2 = 2*m; - FFT_DATA *tw1, *tw2; - FFT_DATA scratch[5]; - FFT_DATA epi3; - epi3 = st->twiddles[fstride*m]; - - tw1=tw2=st->twiddles; - - do { - C_FIXDIV(*Fout,3); C_FIXDIV(Fout[m],3); C_FIXDIV(Fout[m2],3); - - C_MUL(scratch[1],Fout[m] , *tw1); - C_MUL(scratch[2],Fout[m2] , *tw2); - - C_ADD(scratch[3],scratch[1],scratch[2]); - C_SUB(scratch[0],scratch[1],scratch[2]); - tw1 += fstride; - tw2 += fstride*2; - - Fout[m].re = Fout->re - HALF_OF(scratch[3].re); - Fout[m].im = Fout->im - HALF_OF(scratch[3].im); - - C_MULBYSCALAR( scratch[0] , epi3.im ); - - C_ADDTO(*Fout,scratch[3]); - - Fout[m2].re = Fout[m].re + scratch[0].im; - Fout[m2].im = Fout[m].im - scratch[0].re; - - Fout[m].re -= scratch[0].im; - Fout[m].im += scratch[0].re; - - ++Fout; - } while(--k); -} - -static void kf_bfly5(FFT_DATA * Fout, const size_t fstride, - const kiss_fft_cfg st, int m) -{ - FFT_DATA *Fout0, *Fout1, *Fout2, *Fout3, *Fout4; - int u; - FFT_DATA scratch[13]; - FFT_DATA * twiddles = st->twiddles; - FFT_DATA *tw; - FFT_DATA ya,yb; - ya = twiddles[fstride*m]; - yb = twiddles[fstride*2*m]; - - Fout0=Fout; - Fout1=Fout0+m; - Fout2=Fout0+2*m; - Fout3=Fout0+3*m; - Fout4=Fout0+4*m; - - tw=st->twiddles; - for ( u=0; ure += scratch[7].re + scratch[8].re; - Fout0->im += scratch[7].im + scratch[8].im; - - scratch[5].re = scratch[0].re + S_MUL(scratch[7].re,ya.re) + S_MUL(scratch[8].re,yb.re); - scratch[5].im = scratch[0].im + S_MUL(scratch[7].im,ya.re) + S_MUL(scratch[8].im,yb.re); - - scratch[6].re = S_MUL(scratch[10].im,ya.im) + S_MUL(scratch[9].im,yb.im); - scratch[6].im = -S_MUL(scratch[10].re,ya.im) - S_MUL(scratch[9].re,yb.im); - - C_SUB(*Fout1,scratch[5],scratch[6]); - C_ADD(*Fout4,scratch[5],scratch[6]); - - scratch[11].re = scratch[0].re + S_MUL(scratch[7].re,yb.re) + S_MUL(scratch[8].re,ya.re); - scratch[11].im = scratch[0].im + S_MUL(scratch[7].im,yb.re) + S_MUL(scratch[8].im,ya.re); - scratch[12].re = - S_MUL(scratch[10].im,yb.im) + S_MUL(scratch[9].im,ya.im); - scratch[12].im = S_MUL(scratch[10].re,yb.im) - S_MUL(scratch[9].re,ya.im); - - C_ADD(*Fout2,scratch[11],scratch[12]); - C_SUB(*Fout3,scratch[11],scratch[12]); - - ++Fout0;++Fout1;++Fout2;++Fout3;++Fout4; + if (st->inverse) { + Fout[m].re = scratch[5].re - scratch[4].im; + Fout[m].im = scratch[5].im + scratch[4].re; + Fout[m3].re = scratch[5].re + scratch[4].im; + Fout[m3].im = scratch[5].im - scratch[4].re; + } else { + Fout[m].re = scratch[5].re + scratch[4].im; + Fout[m].im = scratch[5].im - scratch[4].re; + Fout[m3].re = scratch[5].re - scratch[4].im; + Fout[m3].im = scratch[5].im + scratch[4].re; } + ++Fout; + } while (--k); +} + +static void kf_bfly3(FFT_DATA *Fout, const size_t fstride, const kiss_fft_cfg st, size_t m) +{ + size_t k = m; + const size_t m2 = 2 * m; + FFT_DATA *tw1, *tw2; + FFT_DATA scratch[5]; + FFT_DATA epi3; + epi3 = st->twiddles[fstride * m]; + + tw1 = tw2 = st->twiddles; + + do { + C_FIXDIV(*Fout, 3); + C_FIXDIV(Fout[m], 3); + C_FIXDIV(Fout[m2], 3); + + C_MUL(scratch[1], Fout[m], *tw1); + C_MUL(scratch[2], Fout[m2], *tw2); + + C_ADD(scratch[3], scratch[1], scratch[2]); + C_SUB(scratch[0], scratch[1], scratch[2]); + tw1 += fstride; + tw2 += fstride * 2; + + Fout[m].re = Fout->re - HALF_OF(scratch[3].re); + Fout[m].im = Fout->im - HALF_OF(scratch[3].im); + + C_MULBYSCALAR(scratch[0], epi3.im); + + C_ADDTO(*Fout, scratch[3]); + + Fout[m2].re = Fout[m].re + scratch[0].im; + Fout[m2].im = Fout[m].im - scratch[0].re; + + Fout[m].re -= scratch[0].im; + Fout[m].im += scratch[0].re; + + ++Fout; + } while (--k); +} + +static void kf_bfly5(FFT_DATA *Fout, const size_t fstride, const kiss_fft_cfg st, int m) +{ + FFT_DATA *Fout0, *Fout1, *Fout2, *Fout3, *Fout4; + int u; + FFT_DATA scratch[13]; + FFT_DATA *twiddles = st->twiddles; + FFT_DATA *tw; + FFT_DATA ya, yb; + ya = twiddles[fstride * m]; + yb = twiddles[fstride * 2 * m]; + + Fout0 = Fout; + Fout1 = Fout0 + m; + Fout2 = Fout0 + 2 * m; + Fout3 = Fout0 + 3 * m; + Fout4 = Fout0 + 4 * m; + + tw = st->twiddles; + for (u = 0; u < m; ++u) { + C_FIXDIV(*Fout0, 5); + C_FIXDIV(*Fout1, 5); + C_FIXDIV(*Fout2, 5); + C_FIXDIV(*Fout3, 5); + C_FIXDIV(*Fout4, 5); + scratch[0] = *Fout0; + + C_MUL(scratch[1], *Fout1, tw[u * fstride]); + C_MUL(scratch[2], *Fout2, tw[2 * u * fstride]); + C_MUL(scratch[3], *Fout3, tw[3 * u * fstride]); + C_MUL(scratch[4], *Fout4, tw[4 * u * fstride]); + + C_ADD(scratch[7], scratch[1], scratch[4]); + C_SUB(scratch[10], scratch[1], scratch[4]); + C_ADD(scratch[8], scratch[2], scratch[3]); + C_SUB(scratch[9], scratch[2], scratch[3]); + + Fout0->re += scratch[7].re + scratch[8].re; + Fout0->im += scratch[7].im + scratch[8].im; + + scratch[5].re = scratch[0].re + S_MUL(scratch[7].re, ya.re) + S_MUL(scratch[8].re, yb.re); + scratch[5].im = scratch[0].im + S_MUL(scratch[7].im, ya.re) + S_MUL(scratch[8].im, yb.re); + + scratch[6].re = S_MUL(scratch[10].im, ya.im) + S_MUL(scratch[9].im, yb.im); + scratch[6].im = -S_MUL(scratch[10].re, ya.im) - S_MUL(scratch[9].re, yb.im); + + C_SUB(*Fout1, scratch[5], scratch[6]); + C_ADD(*Fout4, scratch[5], scratch[6]); + + scratch[11].re = scratch[0].re + S_MUL(scratch[7].re, yb.re) + S_MUL(scratch[8].re, ya.re); + scratch[11].im = scratch[0].im + S_MUL(scratch[7].im, yb.re) + S_MUL(scratch[8].im, ya.re); + scratch[12].re = -S_MUL(scratch[10].im, yb.im) + S_MUL(scratch[9].im, ya.im); + scratch[12].im = S_MUL(scratch[10].re, yb.im) - S_MUL(scratch[9].re, ya.im); + + C_ADD(*Fout2, scratch[11], scratch[12]); + C_SUB(*Fout3, scratch[11], scratch[12]); + + ++Fout0; + ++Fout1; + ++Fout2; + ++Fout3; + ++Fout4; + } } /* perform the butterfly for one stage of a mixed radix FFT */ -static void kf_bfly_generic(FFT_DATA * Fout, const size_t fstride, - const kiss_fft_cfg st, int m, int p) +static void kf_bfly_generic(FFT_DATA *Fout, const size_t fstride, const kiss_fft_cfg st, int m, + int p) { - int u,k,q1,q; - FFT_DATA * twiddles = st->twiddles; - FFT_DATA t; - int Norig = st->nfft; + int u, k, q1, q; + FFT_DATA *twiddles = st->twiddles; + FFT_DATA t; + int Norig = st->nfft; - FFT_DATA * scratch = (FFT_DATA*)KISS_FFT_TMP_ALLOC(sizeof(FFT_DATA)*p); - for ( u=0; u=Norig) twidx-=Norig; - C_MUL(t,scratch[q] , twiddles[twidx] ); - C_ADDTO( Fout[ k ] ,t); - } - k += m; - } + FFT_DATA *scratch = (FFT_DATA *) KISS_FFT_TMP_ALLOC(sizeof(FFT_DATA) * p); + for (u = 0; u < m; ++u) { + k = u; + for (q1 = 0; q1 < p; ++q1) { + scratch[q1] = Fout[k]; + C_FIXDIV(scratch[q1], p); + k += m; } - KISS_FFT_TMP_FREE(scratch); + + k = u; + for (q1 = 0; q1 < p; ++q1) { + int twidx = 0; + Fout[k] = scratch[0]; + for (q = 1; q < p; ++q) { + twidx += fstride * k; + if (twidx >= Norig) twidx -= Norig; + C_MUL(t, scratch[q], twiddles[twidx]); + C_ADDTO(Fout[k], t); + } + k += m; + } + } + KISS_FFT_TMP_FREE(scratch); } -static void kf_work(FFT_DATA * Fout, const FFT_DATA *f, - const size_t fstride, int in_stride, - int * factors, const kiss_fft_cfg st) +static void kf_work(FFT_DATA *Fout, const FFT_DATA *f, const size_t fstride, int in_stride, + int *factors, const kiss_fft_cfg st) { - FFT_DATA * Fout_beg=Fout; - const int p=*factors++; /* the radix */ - const int m=*factors++; /* stage's fft length/p */ - const FFT_DATA * Fout_end = Fout + p*m; + FFT_DATA *Fout_beg = Fout; + const int p = *factors++; /* the radix */ + const int m = *factors++; /* stage's fft length/p */ + const FFT_DATA *Fout_end = Fout + p * m; - if (m==1) { - do { - *Fout = *f; - f += fstride*in_stride; - } while (++Fout != Fout_end); - } else { - do { - /* recursive call: + if (m == 1) { + do { + *Fout = *f; + f += fstride * in_stride; + } while (++Fout != Fout_end); + } else { + do { + /* recursive call: DFT of size m*p performed by doing p instances of smaller DFTs of size m, each one takes a decimated version of the input */ - kf_work( Fout , f, fstride*p, in_stride, factors,st); - f += fstride*in_stride; - } while( (Fout += m) != Fout_end); - } + kf_work(Fout, f, fstride * p, in_stride, factors, st); + f += fstride * in_stride; + } while ((Fout += m) != Fout_end); + } - Fout=Fout_beg; + Fout = Fout_beg; - /* recombine the p smaller DFTs */ - switch (p) { - case 2: kf_bfly2(Fout,fstride,st,m); break; - case 3: kf_bfly3(Fout,fstride,st,m); break; - case 4: kf_bfly4(Fout,fstride,st,m); break; - case 5: kf_bfly5(Fout,fstride,st,m); break; - default: kf_bfly_generic(Fout,fstride,st,m,p); break; - } + /* recombine the p smaller DFTs */ + switch (p) { + case 2: + kf_bfly2(Fout, fstride, st, m); + break; + case 3: + kf_bfly3(Fout, fstride, st, m); + break; + case 4: + kf_bfly4(Fout, fstride, st, m); + break; + case 5: + kf_bfly5(Fout, fstride, st, m); + break; + default: + kf_bfly_generic(Fout, fstride, st, m, p); + break; + } } /* facbuf is populated by p1,m1,p2,m2, ... @@ -388,28 +414,33 @@ static void kf_work(FFT_DATA * Fout, const FFT_DATA *f, m0 = n */ static void kf_factor(int n, int *facbuf) { - int p=4, nf=0; - double floor_sqrt; - floor_sqrt = floor( sqrt((double)n) ); + int p = 4, nf = 0; + double floor_sqrt; + floor_sqrt = floor(sqrt((double) n)); - /* factor out the remaining powers of 4, powers of 2, + /* factor out the remaining powers of 4, powers of 2, and then any other remaining primes */ - do { - if (nf == MAXFACTORS) p = n; /* make certain that we don't run out of space */ - while (n % p) { - switch (p) { - case 4: p = 2; break; - case 2: p = 3; break; - default: p += 2; break; - } - if (p > floor_sqrt) - p = n; /* no more factors, skip to end */ - } - n /= p; - *facbuf++ = p; - *facbuf++ = n; - ++nf; - } while (n > 1); + do { + if (nf == MAXFACTORS) p = n; /* make certain that we don't run out of space */ + while (n % p) { + switch (p) { + case 4: + p = 2; + break; + case 2: + p = 3; + break; + default: + p += 2; + break; + } + if (p > floor_sqrt) p = n; /* no more factors, skip to end */ + } + n /= p; + *facbuf++ = p; + *facbuf++ = n; + ++nf; + } while (n > 1); } /* @@ -420,50 +451,49 @@ static void kf_factor(int n, int *facbuf) */ static kiss_fft_cfg kiss_fft_alloc(int nfft, int inverse_fft, void *mem, size_t *lenmem) { - kiss_fft_cfg st=nullptr; - size_t memneeded = sizeof(struct kiss_fft_state) - + sizeof(FFT_DATA)*(nfft-1); /* twiddle factors */ + kiss_fft_cfg st = nullptr; + size_t memneeded = + sizeof(struct kiss_fft_state) + sizeof(FFT_DATA) * (nfft - 1); /* twiddle factors */ - if (lenmem==nullptr) { - st=(kiss_fft_cfg)KISS_FFT_MALLOC( memneeded ); - } else { - if (mem != nullptr && *lenmem >= memneeded) - st = (kiss_fft_cfg)mem; - *lenmem = memneeded; + if (lenmem == nullptr) { + st = (kiss_fft_cfg) KISS_FFT_MALLOC(memneeded); + } else { + if (mem != nullptr && *lenmem >= memneeded) st = (kiss_fft_cfg) mem; + *lenmem = memneeded; + } + + if (st) { + int i; + st->nfft = nfft; + st->inverse = inverse_fft; + + for (i = 0; i < nfft; ++i) { + const double phase = (st->inverse ? 2.0 * M_PI : -2.0 * M_PI) * i / nfft; + kf_cexp(st->twiddles + i, phase); } - if (st) { - int i; - st->nfft=nfft; - st->inverse = inverse_fft; - - for (i=0;iinverse ? 2.0*M_PI:-2.0*M_PI)*i / nfft; - kf_cexp(st->twiddles+i, phase ); - } - - kf_factor(nfft,st->factors); - } - return st; + kf_factor(nfft, st->factors); + } + return st; } static void kiss_fft_stride(kiss_fft_cfg st, const FFT_DATA *fin, FFT_DATA *fout, int in_stride) { - if (fin == fout) { - // NOTE: this is not really an in-place FFT algorithm. - // It just performs an out-of-place FFT into a temp buffer - FFT_DATA * tmpbuf = (FFT_DATA*)KISS_FFT_TMP_ALLOC( sizeof(FFT_DATA)*st->nfft); - kf_work(tmpbuf,fin,1,in_stride, st->factors,st); - memcpy(fout,tmpbuf,sizeof(FFT_DATA)*st->nfft); - KISS_FFT_TMP_FREE(tmpbuf); - }else{ - kf_work( fout, fin, 1,in_stride, st->factors,st ); - } + if (fin == fout) { + // NOTE: this is not really an in-place FFT algorithm. + // It just performs an out-of-place FFT into a temp buffer + FFT_DATA *tmpbuf = (FFT_DATA *) KISS_FFT_TMP_ALLOC(sizeof(FFT_DATA) * st->nfft); + kf_work(tmpbuf, fin, 1, in_stride, st->factors, st); + memcpy(fout, tmpbuf, sizeof(FFT_DATA) * st->nfft); + KISS_FFT_TMP_FREE(tmpbuf); + } else { + kf_work(fout, fin, 1, in_stride, st->factors, st); + } } static void kiss_fft(kiss_fft_cfg cfg, const FFT_DATA *fin, FFT_DATA *fout) { - kiss_fft_stride(cfg,fin,fout,1); + kiss_fft_stride(cfg, fin, fout, 1); } #endif diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h index 7ef5171dea..32a5e36f24 100644 --- a/src/KSPACE/msm.h +++ b/src/KSPACE/msm.h @@ -35,30 +35,30 @@ class MSM : public KSpace { virtual double memory_usage(); protected: - int me,nprocs; + int me, nprocs; double precision; int nfactors; int *factors; double qqrd2e; double cutoff; double volume; - double *delxinv,*delyinv,*delzinv; - double h_x,h_y,h_z; + double *delxinv, *delyinv, *delzinv; + double h_x, h_y, h_z; double C_p; - int *nx_msm,*ny_msm,*nz_msm; - int *nxlo_in,*nylo_in,*nzlo_in; - int *nxhi_in,*nyhi_in,*nzhi_in; - int *nxlo_out,*nylo_out,*nzlo_out; - int *nxhi_out,*nyhi_out,*nzhi_out; - int *ngrid,*active_flag; - int *alpha,*betax,*betay,*betaz; - int nxlo_out_all,nylo_out_all,nzlo_out_all; - int nxhi_out_all,nyhi_out_all,nzhi_out_all; - int nxlo_direct,nxhi_direct,nylo_direct; - int nyhi_direct,nzlo_direct,nzhi_direct; + int *nx_msm, *ny_msm, *nz_msm; + int *nxlo_in, *nylo_in, *nzlo_in; + int *nxhi_in, *nyhi_in, *nzhi_in; + int *nxlo_out, *nylo_out, *nzlo_out; + int *nxhi_out, *nyhi_out, *nzhi_out; + int *ngrid, *active_flag; + int *alpha, *betax, *betay, *betaz; + int nxlo_out_all, nylo_out_all, nzlo_out_all; + int nxhi_out_all, nyhi_out_all, nzhi_out_all; + int nxlo_direct, nxhi_direct, nylo_direct; + int nyhi_direct, nzlo_direct, nzhi_direct; int nmax_direct; - int nlower,nupper; + int nlower, nupper; int peratom_allocate_flag; int levels; @@ -66,32 +66,32 @@ class MSM : public KSpace { double ****qgrid; double ****egrid; - double ****v0grid,****v1grid,****v2grid; - double ****v3grid,****v4grid,****v5grid; + double ****v0grid, ****v1grid, ****v2grid; + double ****v3grid, ****v4grid, ****v5grid; double **g_direct; - double **v0_direct,**v1_direct,**v2_direct; - double **v3_direct,**v4_direct,**v5_direct; + double **v0_direct, **v1_direct, **v2_direct; + double **v3_direct, **v4_direct, **v5_direct; double *g_direct_top; - double *v0_direct_top,*v1_direct_top,*v2_direct_top; - double *v3_direct_top,*v4_direct_top,*v5_direct_top; + double *v0_direct_top, *v1_direct_top, *v2_direct_top; + double *v3_direct_top, *v4_direct_top, *v5_direct_top; - double **phi1d,**dphi1d; + double **phi1d, **dphi1d; - int procgrid[3]; // procs assigned in each dim of 3d grid - int myloc[3]; // which proc I am in each dim - int ***procneigh_levels; // my 6 neighboring procs, 0/1 = left/right + int procgrid[3]; // procs assigned in each dim of 3d grid + int myloc[3]; // which proc I am in each dim + int ***procneigh_levels; // my 6 neighboring procs, 0/1 = left/right - class GridComm *gcall; // GridComm class for finest level grid - class GridComm **gc; // GridComm classes for each hierarchical level + class GridComm *gcall; // GridComm class for finest level grid + class GridComm **gc; // GridComm classes for each hierarchical level - double *gcall_buf1,*gcall_buf2; - double **gc_buf1,**gc_buf2; - int ngcall_buf1,ngcall_buf2,npergrid; - int *ngc_buf1,*ngc_buf2; + double *gcall_buf1, *gcall_buf2; + double **gc_buf1, **gc_buf2; + int ngcall_buf1, ngcall_buf2, npergrid; + int *ngc_buf1, *ngc_buf2; int current_level; - int **part2grid; // storage for particle -> grid mapping + int **part2grid; // storage for particle -> grid mapping int nmax; int triclinic; @@ -101,7 +101,7 @@ class MSM : public KSpace { void set_proc_grid(int); void set_grid_local(); void setup_grid(); - double estimate_1d_error(double,double); + double estimate_1d_error(double, double); double estimate_3d_error(); double estimate_total_error(); void allocate(); @@ -110,7 +110,7 @@ class MSM : public KSpace { void deallocate_peratom(); void allocate_levels(); void deallocate_levels(); - int factorable(int,int&,int&); + int factorable(int, int &, int &); void particle_map(); void make_rho(); virtual void direct(int); @@ -119,8 +119,8 @@ class MSM : public KSpace { void direct_peratom_top(int); void restriction(int); void prolongation(int); - void grid_swap_forward(int,double*** &); - void grid_swap_reverse(int,double*** &); + void grid_swap_forward(int, double ***&); + void grid_swap_reverse(int, double ***&); void fieldforce(); void fieldforce_peratom(); void compute_phis(const double &, const double &, const double &); @@ -140,7 +140,7 @@ class MSM : public KSpace { void unpack_reverse_grid(int, void *, int, int *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h index 5fbba79244..03085092f2 100644 --- a/src/KSPACE/msm_cg.h +++ b/src/KSPACE/msm_cg.h @@ -44,7 +44,7 @@ class MSMCG : public MSM { virtual void fieldforce_peratom(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_born_coul_long.h b/src/KSPACE/pair_born_coul_long.h index 221ac69b56..b92b89dcec 100644 --- a/src/KSPACE/pair_born_coul_long.h +++ b/src/KSPACE/pair_born_coul_long.h @@ -44,17 +44,17 @@ class PairBornCoulLong : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **a,**rho,**sigma,**c,**d; - double **rhoinv,**born1,**born2,**born3,**offset; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **a, **rho, **sigma, **c, **d; + double **rhoinv, **born1, **born2, **born3, **offset; double *cut_respa; double g_ewald; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_born_coul_msm.h b/src/KSPACE/pair_born_coul_msm.h index 15ae294bd7..38bc187adc 100644 --- a/src/KSPACE/pair_born_coul_msm.h +++ b/src/KSPACE/pair_born_coul_msm.h @@ -31,13 +31,13 @@ class PairBornCoulMSM : public PairBornCoulLong { virtual void compute(int, int); virtual double single(int, int, int, int, double, double, double, double &); virtual void *extract(const char *, int &); + protected: int nmax; double **ftmp; - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h index 82db847d48..46499aac9c 100644 --- a/src/KSPACE/pair_buck_coul_long.h +++ b/src/KSPACE/pair_buck_coul_long.h @@ -44,10 +44,10 @@ class PairBuckCoulLong : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **a,**rho,**c; - double **rhoinv,**buck1,**buck2,**offset; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **a, **rho, **c; + double **rhoinv, **buck1, **buck2, **offset; double *cut_respa; double g_ewald; @@ -55,7 +55,7 @@ class PairBuckCoulLong : public Pair { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_buck_coul_msm.h b/src/KSPACE/pair_buck_coul_msm.h index b4c615419c..043758bbe3 100644 --- a/src/KSPACE/pair_buck_coul_msm.h +++ b/src/KSPACE/pair_buck_coul_msm.h @@ -31,12 +31,13 @@ class PairBuckCoulMSM : public PairBuckCoulLong { virtual void compute(int, int); virtual double single(int, int, int, int, double, double, double, double &); virtual void *extract(const char *, int &); + protected: int nmax; double **ftmp; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_buck_long_coul_long.h b/src/KSPACE/pair_buck_long_coul_long.h index 3b620a07ac..7e0f6d243f 100644 --- a/src/KSPACE/pair_buck_long_coul_long.h +++ b/src/KSPACE/pair_buck_long_coul_long.h @@ -64,7 +64,7 @@ class PairBuckLongCoulLong : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h index 2774309669..3db2c41f6b 100644 --- a/src/KSPACE/pair_coul_long.h +++ b/src/KSPACE/pair_coul_long.h @@ -41,7 +41,7 @@ class PairCoulLong : public Pair { virtual void *extract(const char *, int &); protected: - double cut_coul,cut_coulsq,qdist; + double cut_coul, cut_coulsq, qdist; double *cut_respa; double g_ewald; double **scale; @@ -49,7 +49,7 @@ class PairCoulLong : public Pair { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_coul_msm.h b/src/KSPACE/pair_coul_msm.h index ef52a90e4e..52a5a79c9d 100644 --- a/src/KSPACE/pair_coul_msm.h +++ b/src/KSPACE/pair_coul_msm.h @@ -27,13 +27,13 @@ namespace LAMMPS_NS { class PairCoulMSM : public PairCoulLong { public: PairCoulMSM(class LAMMPS *); - virtual ~PairCoulMSM() {}; + virtual ~PairCoulMSM(){}; virtual void compute(int, int); virtual double single(int, int, int, int, double, double, double, double &); virtual void *extract(const char *, int &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h index 7bec7892ac..25f79dd431 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.h +++ b/src/KSPACE/pair_lj_charmm_coul_long.h @@ -49,25 +49,25 @@ class PairLJCharmmCoulLong : public Pair { protected: int implicit; - double cut_lj_inner,cut_lj; - double cut_lj_innersq,cut_ljsq; - double cut_coul,cut_coulsq; + double cut_lj_inner, cut_lj; + double cut_lj_innersq, cut_ljsq; + double cut_coul, cut_coulsq; double cut_bothsq; double cut_in_off, cut_in_on, cut_out_off, cut_out_on; double cut_in_diff, cut_out_diff; double cut_in_diff_inv, cut_out_diff_inv; double cut_in_off_sq, cut_in_on_sq, cut_out_off_sq, cut_out_on_sq; double denom_lj, denom_lj_inv; - double **epsilon,**sigma,**eps14,**sigma14; - double **lj1,**lj2,**lj3,**lj4,**offset; - double **lj14_1,**lj14_2,**lj14_3,**lj14_4; + double **epsilon, **sigma, **eps14, **sigma14; + double **lj1, **lj2, **lj3, **lj4, **offset; + double **lj14_1, **lj14_2, **lj14_3, **lj14_4; double *cut_respa; double g_ewald; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.h b/src/KSPACE/pair_lj_charmm_coul_msm.h index 1101e35fb6..6ba02f2eb4 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.h +++ b/src/KSPACE/pair_lj_charmm_coul_msm.h @@ -32,12 +32,13 @@ class PairLJCharmmCoulMSM : public PairLJCharmmCoulLong { virtual double single(int, int, int, int, double, double, double, double &); virtual void compute_outer(int, int); virtual void *extract(const char *, int &); + protected: int nmax; double **ftmp; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.h b/src/KSPACE/pair_lj_charmmfsw_coul_long.h index c67d374441..cdd13cb1cd 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.h +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.h @@ -51,23 +51,23 @@ class PairLJCharmmfswCoulLong : public Pair { int implicit; int dihedflag; - double cut_lj_inner,cut_lj,cut_ljinv,cut_lj_innerinv; - double cut_lj_innersq,cut_ljsq; - double cut_lj3inv,cut_lj_inner3inv,cut_lj3,cut_lj_inner3; - double cut_lj6inv,cut_lj_inner6inv,cut_lj6,cut_lj_inner6; - double cut_coul,cut_coulsq; + double cut_lj_inner, cut_lj, cut_ljinv, cut_lj_innerinv; + double cut_lj_innersq, cut_ljsq; + double cut_lj3inv, cut_lj_inner3inv, cut_lj3, cut_lj_inner3; + double cut_lj6inv, cut_lj_inner6inv, cut_lj6, cut_lj_inner6; + double cut_coul, cut_coulsq; double cut_bothsq; - double denom_lj,denom_lj12,denom_lj6; - double **epsilon,**sigma,**eps14,**sigma14; - double **lj1,**lj2,**lj3,**lj4,**offset; - double **lj14_1,**lj14_2,**lj14_3,**lj14_4; + double denom_lj, denom_lj12, denom_lj6; + double **epsilon, **sigma, **eps14, **sigma14; + double **lj1, **lj2, **lj3, **lj4, **offset; + double **lj14_1, **lj14_2, **lj14_3, **lj14_4; double *cut_respa; double g_ewald; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h index c6f71dea71..c9a8409505 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.h +++ b/src/KSPACE/pair_lj_cut_coul_long.h @@ -49,18 +49,18 @@ class PairLJCutCoulLong : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; double *cut_respa; - double qdist; // TIP4P distance from O site to negative charge + double qdist; // TIP4P distance from O site to negative charge double g_ewald; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_lj_cut_coul_msm.h b/src/KSPACE/pair_lj_cut_coul_msm.h index b2dc1546f5..ae5aa427bf 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.h +++ b/src/KSPACE/pair_lj_cut_coul_msm.h @@ -32,12 +32,13 @@ class PairLJCutCoulMSM : public PairLJCutCoulLong { virtual double single(int, int, int, int, double, double, double, double &); virtual void compute_outer(int, int); virtual void *extract(const char *, int &); + protected: int nmax; double **ftmp; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.h b/src/KSPACE/pair_lj_cut_tip4p_long.h index 207134060f..5644bfd326 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.h +++ b/src/KSPACE/pair_lj_cut_tip4p_long.h @@ -38,19 +38,19 @@ class PairLJCutTIP4PLong : public PairLJCutCoulLong { double memory_usage(); protected: - int typeH,typeO; // atom types of TIP4P water H and O atoms - int typeA,typeB; // angle and bond types of TIP4P water - double alpha; // geometric constraint parameter for TIP4P + int typeH, typeO; // atom types of TIP4P water H and O atoms + int typeA, typeB; // angle and bond types of TIP4P water + double alpha; // geometric constraint parameter for TIP4P - int nmax; // info on off-oxygen charge sites - int **hneigh; // 0,1 = indices of 2 H associated with O - // 2 = 0 if site loc not yet computed, 1 if yes - double **newsite; // locations of charge sites + int nmax; // info on off-oxygen charge sites + int **hneigh; // 0,1 = indices of 2 H associated with O + // 2 = 0 if site loc not yet computed, 1 if yes + double **newsite; // locations of charge sites void compute_newsite(double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_lj_long_coul_long.h b/src/KSPACE/pair_lj_long_coul_long.h index fd43753cd4..2b9d4a98bd 100644 --- a/src/KSPACE/pair_lj_long_coul_long.h +++ b/src/KSPACE/pair_lj_long_coul_long.h @@ -64,7 +64,7 @@ class PairLJLongCoulLong : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_lj_long_tip4p_long.h b/src/KSPACE/pair_lj_long_tip4p_long.h index a65ebf67fb..c1ba123b9b 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.h +++ b/src/KSPACE/pair_lj_long_tip4p_long.h @@ -40,21 +40,20 @@ class PairLJLongTIP4PLong : public PairLJLongCoulLong { void *extract(const char *, int &); double memory_usage(); - protected: - int typeH,typeO; // atom types of TIP4P water H and O atoms - int typeA,typeB; // angle and bond types of TIP4P water - double alpha; // geometric constraint parameter for TIP4P + int typeH, typeO; // atom types of TIP4P water H and O atoms + int typeA, typeB; // angle and bond types of TIP4P water + double alpha; // geometric constraint parameter for TIP4P - int nmax; // info on off-oxygen charge sites - int **hneigh; // 0,1 = indices of 2 H associated with O - // 2 = 0 if site loc not yet computed, 1 if yes - double **newsite; // locations of charge sites + int nmax; // info on off-oxygen charge sites + int **hneigh; // 0,1 = indices of 2 H associated with O + // 2 = 0 if site loc not yet computed, 1 if yes + double **newsite; // locations of charge sites void compute_newsite(double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pair_tip4p_long.h b/src/KSPACE/pair_tip4p_long.h index 40ab2a8d7e..3e971536e5 100644 --- a/src/KSPACE/pair_tip4p_long.h +++ b/src/KSPACE/pair_tip4p_long.h @@ -38,19 +38,19 @@ class PairTIP4PLong : public PairCoulLong { double memory_usage(); protected: - int typeH,typeO; // atom types of TIP4P water H and O atoms - int typeA,typeB; // angle and bond types of TIP4P water - double alpha; // geometric constraint parameter for TIP4P + int typeH, typeO; // atom types of TIP4P water H and O atoms + int typeA, typeB; // angle and bond types of TIP4P water + double alpha; // geometric constraint parameter for TIP4P - int nmax; // info on off-oxygen charge sites - int **hneigh; // 0,1 = indices of 2 H associated with O - // 2 = 0 if site loc not yet computed, 1 if yes - double **newsite; // locations of charge sites + int nmax; // info on off-oxygen charge sites + int **hneigh; // 0,1 = indices of 2 H associated with O + // 2 = 0 if site loc not yet computed, 1 if yes + double **newsite; // locations of charge sites void compute_newsite(double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index d1c1e8f863..0a732e48e5 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -61,64 +61,64 @@ class PPPM : public KSpace { virtual void compute_group_group(int, int, int); protected: - int me,nprocs; + int me, nprocs; int nfactors; int *factors; double cutoff; double volume; - double delxinv,delyinv,delzinv,delvolinv; - double h_x,h_y,h_z; - double shift,shiftone; + double delxinv, delyinv, delzinv, delvolinv; + double h_x, h_y, h_z; + double shift, shiftone; int peratom_allocate_flag; - int nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in; - int nxlo_out,nylo_out,nzlo_out,nxhi_out,nyhi_out,nzhi_out; - int nxlo_ghost,nxhi_ghost,nylo_ghost,nyhi_ghost,nzlo_ghost,nzhi_ghost; - int nxlo_fft,nylo_fft,nzlo_fft,nxhi_fft,nyhi_fft,nzhi_fft; - int nlower,nupper; - int ngrid,nfft,nfft_both; + int nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in; + int nxlo_out, nylo_out, nzlo_out, nxhi_out, nyhi_out, nzhi_out; + int nxlo_ghost, nxhi_ghost, nylo_ghost, nyhi_ghost, nzlo_ghost, nzhi_ghost; + int nxlo_fft, nylo_fft, nzlo_fft, nxhi_fft, nyhi_fft, nzhi_fft; + int nlower, nupper; + int ngrid, nfft, nfft_both; FFT_SCALAR ***density_brick; - FFT_SCALAR ***vdx_brick,***vdy_brick,***vdz_brick; + FFT_SCALAR ***vdx_brick, ***vdy_brick, ***vdz_brick; FFT_SCALAR ***u_brick; - FFT_SCALAR ***v0_brick,***v1_brick,***v2_brick; - FFT_SCALAR ***v3_brick,***v4_brick,***v5_brick; + FFT_SCALAR ***v0_brick, ***v1_brick, ***v2_brick; + FFT_SCALAR ***v3_brick, ***v4_brick, ***v5_brick; double *greensfn; double **vg; - double *fkx,*fky,*fkz; + double *fkx, *fky, *fkz; FFT_SCALAR *density_fft; - FFT_SCALAR *work1,*work2; + FFT_SCALAR *work1, *work2; double *gf_b; - FFT_SCALAR **rho1d,**rho_coeff,**drho1d,**drho_coeff; + FFT_SCALAR **rho1d, **rho_coeff, **drho1d, **drho_coeff; double *sf_precoeff1, *sf_precoeff2, *sf_precoeff3; double *sf_precoeff4, *sf_precoeff5, *sf_precoeff6; - double sf_coeff[6]; // coefficients for calculating ad self-forces + double sf_coeff[6]; // coefficients for calculating ad self-forces double **acons; // FFTs and grid communication - class FFT3d *fft1,*fft2; + class FFT3d *fft1, *fft2; class Remap *remap; class GridComm *gc; - FFT_SCALAR *gc_buf1,*gc_buf2; - int ngc_buf1,ngc_buf2,npergrid; + FFT_SCALAR *gc_buf1, *gc_buf2; + int ngc_buf1, ngc_buf2, npergrid; // group-group interactions int group_allocate_flag; - FFT_SCALAR ***density_A_brick,***density_B_brick; - FFT_SCALAR *density_A_fft,*density_B_fft; + FFT_SCALAR ***density_A_brick, ***density_B_brick; + FFT_SCALAR *density_A_fft, *density_B_fft; - int **part2grid; // storage for particle -> grid mapping + int **part2grid; // storage for particle -> grid mapping int nmax; double *boxlo; - // TIP4P settings - int typeH,typeO; // atom types of TIP4P water H and O atoms - double qdist; // distance from O site to negative charge - double alpha; // geometric factor + // TIP4P settings + int typeH, typeO; // atom types of TIP4P water H and O atoms + double qdist; // distance from O site to negative charge + double alpha; // geometric factor virtual void set_grid_global(); void set_grid_local(); @@ -154,11 +154,9 @@ class PPPM : public KSpace { virtual void poisson_peratom(); virtual void fieldforce_peratom(); - void procs2grid2d(int,int,int,int *, int*); - void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &, - const FFT_SCALAR &); - void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &, - const FFT_SCALAR &); + void procs2grid2d(int, int, int, int *, int *); + void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &, const FFT_SCALAR &); + void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &, const FFT_SCALAR &); void compute_rho_coeff(); virtual void slabcorr(); @@ -171,7 +169,7 @@ class PPPM : public KSpace { // triclinic - int triclinic; // domain settings, orthog or triclinic + int triclinic; // domain settings, orthog or triclinic void setup_triclinic(); void compute_gf_ik_triclinic(); void poisson_ik_triclinic(); @@ -183,9 +181,9 @@ class PPPM : public KSpace { virtual void deallocate_groups(); virtual void make_rho_groups(int, int, int); virtual void poisson_groups(int); - virtual void slabcorr_groups(int,int,int); + virtual void slabcorr_groups(int, int, int); -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- denominator for Hockney-Eastwood Green's function of x,y,z = sin(kx*deltax/2), etc @@ -197,21 +195,21 @@ class PPPM : public KSpace { gf_b = denominator expansion coeffs ------------------------------------------------------------------------- */ - inline double gf_denom(const double &x, const double &y, - const double &z) const { - double sx,sy,sz; + inline double gf_denom(const double &x, const double &y, const double &z) const + { + double sx, sy, sz; sz = sy = sx = 0.0; - for (int l = order-1; l >= 0; l--) { - sx = gf_b[l] + sx*x; - sy = gf_b[l] + sy*y; - sz = gf_b[l] + sz*z; + for (int l = order - 1; l >= 0; l--) { + sx = gf_b[l] + sx * x; + sy = gf_b[l] + sy * y; + sz = gf_b[l] + sz * z; } - double s = sx*sy*sz; - return s*s; + double s = sx * sy * sz; + return s * s; }; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h index f84a28615a..fb6898faea 100644 --- a/src/KSPACE/pppm_cg.h +++ b/src/KSPACE/pppm_cg.h @@ -46,7 +46,7 @@ class PPPMCG : public PPPM { virtual void make_rho_groups(int, int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h index f1783c5e07..cdc86df793 100644 --- a/src/KSPACE/pppm_dipole.h +++ b/src/KSPACE/pppm_dipole.h @@ -57,23 +57,23 @@ class PPPMDipole : public PPPM { // dipole - FFT_SCALAR ***densityx_brick_dipole,***densityy_brick_dipole,***densityz_brick_dipole; - FFT_SCALAR ***vdxx_brick_dipole,***vdyy_brick_dipole,***vdzz_brick_dipole; - FFT_SCALAR ***vdxy_brick_dipole,***vdxz_brick_dipole,***vdyz_brick_dipole; - FFT_SCALAR ***ux_brick_dipole,***uy_brick_dipole,***uz_brick_dipole; - FFT_SCALAR ***v0x_brick_dipole,***v1x_brick_dipole,***v2x_brick_dipole; - FFT_SCALAR ***v3x_brick_dipole,***v4x_brick_dipole,***v5x_brick_dipole; - FFT_SCALAR ***v0y_brick_dipole,***v1y_brick_dipole,***v2y_brick_dipole; - FFT_SCALAR ***v3y_brick_dipole,***v4y_brick_dipole,***v5y_brick_dipole; - FFT_SCALAR ***v0z_brick_dipole,***v1z_brick_dipole,***v2z_brick_dipole; - FFT_SCALAR ***v3z_brick_dipole,***v4z_brick_dipole,***v5z_brick_dipole; - FFT_SCALAR *work3,*work4; - FFT_SCALAR *densityx_fft_dipole,*densityy_fft_dipole,*densityz_fft_dipole; + FFT_SCALAR ***densityx_brick_dipole, ***densityy_brick_dipole, ***densityz_brick_dipole; + FFT_SCALAR ***vdxx_brick_dipole, ***vdyy_brick_dipole, ***vdzz_brick_dipole; + FFT_SCALAR ***vdxy_brick_dipole, ***vdxz_brick_dipole, ***vdyz_brick_dipole; + FFT_SCALAR ***ux_brick_dipole, ***uy_brick_dipole, ***uz_brick_dipole; + FFT_SCALAR ***v0x_brick_dipole, ***v1x_brick_dipole, ***v2x_brick_dipole; + FFT_SCALAR ***v3x_brick_dipole, ***v4x_brick_dipole, ***v5x_brick_dipole; + FFT_SCALAR ***v0y_brick_dipole, ***v1y_brick_dipole, ***v2y_brick_dipole; + FFT_SCALAR ***v3y_brick_dipole, ***v4y_brick_dipole, ***v5y_brick_dipole; + FFT_SCALAR ***v0z_brick_dipole, ***v1z_brick_dipole, ***v2z_brick_dipole; + FFT_SCALAR ***v3z_brick_dipole, ***v4z_brick_dipole, ***v5z_brick_dipole; + FFT_SCALAR *work3, *work4; + FFT_SCALAR *densityx_fft_dipole, *densityy_fft_dipole, *densityz_fft_dipole; class GridComm *gc_dipole; int only_dipole_flag; - double musum,musqsum,mu2; + double musum, musqsum, mu2; double find_gewald_dipole(double, double, bigint, double, double); double newton_raphson_f_dipole(double, double, bigint, double, double); @@ -91,7 +91,7 @@ class PPPMDipole : public PPPM { void musum_musq(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h index f9fb5ffa20..fd91fea71a 100644 --- a/src/KSPACE/pppm_dipole_spin.h +++ b/src/KSPACE/pppm_dipole_spin.h @@ -32,11 +32,11 @@ class PPPMDipoleSpin : public PPPMDipole { void compute(int, int); protected: - double hbar; // reduced Planck's constant - double mub; // Bohr's magneton - double mu_0; // vacuum permeability - double mub2mu0; // prefactor for mech force - double mub2mu0hbinv; // prefactor for mag force + double hbar; // reduced Planck's constant + double mub; // Bohr's magneton + double mu_0; // vacuum permeability + double mub2mu0; // prefactor for mech force + double mub2mu0hbinv; // prefactor for mag force void slabcorr(); @@ -48,7 +48,7 @@ class PPPMDipoleSpin : public PPPMDipole { void spsum_spsq(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index f4c5e3c6a9..f8f55adb24 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -42,8 +42,8 @@ typedef double FFT_SCALAR; namespace LAMMPS_NS { -#define EWALD_MAXORDER 6 -#define EWALD_FUNCS 4 +#define EWALD_MAXORDER 6 +#define EWALD_FUNCS 4 class PPPMDisp : public KSpace { public: @@ -59,12 +59,12 @@ class PPPMDisp : public KSpace { virtual double memory_usage(); protected: - int me,nprocs; + int me, nprocs; int nfactors; int *factors; double csumij; double csum; - double *csumi; //needed as correction term for per atom calculations! + double *csumi; //needed as correction term for per atom calculations! double *cii; int csumflag; double cutoff, cutoff_lj; @@ -78,84 +78,93 @@ class PPPMDisp : public KSpace { int nsplit_alloc; int function[EWALD_FUNCS]; - double delxinv,delyinv,delzinv,delvolinv; - double delxinv_6,delyinv_6,delzinv_6,delvolinv_6; + double delxinv, delyinv, delzinv, delvolinv; + double delxinv_6, delyinv_6, delzinv_6, delvolinv_6; - double shift,shiftone; - int nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in; - int nxlo_out,nylo_out,nzlo_out,nxhi_out,nyhi_out,nzhi_out; - int nxlo_fft,nylo_fft,nzlo_fft,nxhi_fft,nyhi_fft,nzhi_fft; - int nlower,nupper; - int ngrid,nfft,nfft_both; + double shift, shiftone; + int nxlo_in, nylo_in, nzlo_in, nxhi_in, nyhi_in, nzhi_in; + int nxlo_out, nylo_out, nzlo_out, nxhi_out, nyhi_out, nzhi_out; + int nxlo_fft, nylo_fft, nzlo_fft, nxhi_fft, nyhi_fft, nzhi_fft; + int nlower, nupper; + int ngrid, nfft, nfft_both; - double shift_6,shiftone_6; - int nxlo_in_6,nylo_in_6,nzlo_in_6,nxhi_in_6,nyhi_in_6,nzhi_in_6; - int nxlo_out_6,nylo_out_6,nzlo_out_6,nxhi_out_6,nyhi_out_6,nzhi_out_6; - int nxlo_fft_6,nylo_fft_6,nzlo_fft_6,nxhi_fft_6,nyhi_fft_6,nzhi_fft_6; - int nlower_6,nupper_6; - int ngrid_6,nfft_6,nfft_both_6; + double shift_6, shiftone_6; + int nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6, nzhi_in_6; + int nxlo_out_6, nylo_out_6, nzlo_out_6, nxhi_out_6, nyhi_out_6, nzhi_out_6; + int nxlo_fft_6, nylo_fft_6, nzlo_fft_6, nxhi_fft_6, nyhi_fft_6, nzhi_fft_6; + int nlower_6, nupper_6; + int ngrid_6, nfft_6, nfft_both_6; // the following variables are needed for every structure factor FFT_SCALAR ***density_brick; - FFT_SCALAR ***vdx_brick,***vdy_brick,***vdz_brick; + FFT_SCALAR ***vdx_brick, ***vdy_brick, ***vdz_brick; FFT_SCALAR *density_fft; FFT_SCALAR ***u_brick; - FFT_SCALAR ***v0_brick,***v1_brick,***v2_brick,***v3_brick,***v4_brick,***v5_brick; + FFT_SCALAR ***v0_brick, ***v1_brick, ***v2_brick, ***v3_brick, ***v4_brick, ***v5_brick; FFT_SCALAR ***density_brick_g; - FFT_SCALAR ***vdx_brick_g,***vdy_brick_g,***vdz_brick_g; + FFT_SCALAR ***vdx_brick_g, ***vdy_brick_g, ***vdz_brick_g; FFT_SCALAR *density_fft_g; FFT_SCALAR ***u_brick_g; - FFT_SCALAR ***v0_brick_g,***v1_brick_g,***v2_brick_g,***v3_brick_g,***v4_brick_g,***v5_brick_g; + FFT_SCALAR ***v0_brick_g, ***v1_brick_g, ***v2_brick_g, ***v3_brick_g, ***v4_brick_g, + ***v5_brick_g; FFT_SCALAR ***density_brick_a0; - FFT_SCALAR ***vdx_brick_a0,***vdy_brick_a0,***vdz_brick_a0; + FFT_SCALAR ***vdx_brick_a0, ***vdy_brick_a0, ***vdz_brick_a0; FFT_SCALAR *density_fft_a0; FFT_SCALAR ***u_brick_a0; - FFT_SCALAR ***v0_brick_a0,***v1_brick_a0,***v2_brick_a0,***v3_brick_a0,***v4_brick_a0,***v5_brick_a0; + FFT_SCALAR ***v0_brick_a0, ***v1_brick_a0, ***v2_brick_a0, ***v3_brick_a0, ***v4_brick_a0, + ***v5_brick_a0; FFT_SCALAR ***density_brick_a1; - FFT_SCALAR ***vdx_brick_a1,***vdy_brick_a1,***vdz_brick_a1; + FFT_SCALAR ***vdx_brick_a1, ***vdy_brick_a1, ***vdz_brick_a1; FFT_SCALAR *density_fft_a1; FFT_SCALAR ***u_brick_a1; - FFT_SCALAR ***v0_brick_a1,***v1_brick_a1,***v2_brick_a1,***v3_brick_a1,***v4_brick_a1,***v5_brick_a1; + FFT_SCALAR ***v0_brick_a1, ***v1_brick_a1, ***v2_brick_a1, ***v3_brick_a1, ***v4_brick_a1, + ***v5_brick_a1; FFT_SCALAR ***density_brick_a2; - FFT_SCALAR ***vdx_brick_a2,***vdy_brick_a2,***vdz_brick_a2; + FFT_SCALAR ***vdx_brick_a2, ***vdy_brick_a2, ***vdz_brick_a2; FFT_SCALAR *density_fft_a2; FFT_SCALAR ***u_brick_a2; - FFT_SCALAR ***v0_brick_a2,***v1_brick_a2,***v2_brick_a2,***v3_brick_a2,***v4_brick_a2,***v5_brick_a2; + FFT_SCALAR ***v0_brick_a2, ***v1_brick_a2, ***v2_brick_a2, ***v3_brick_a2, ***v4_brick_a2, + ***v5_brick_a2; FFT_SCALAR ***density_brick_a3; - FFT_SCALAR ***vdx_brick_a3,***vdy_brick_a3,***vdz_brick_a3; + FFT_SCALAR ***vdx_brick_a3, ***vdy_brick_a3, ***vdz_brick_a3; FFT_SCALAR *density_fft_a3; FFT_SCALAR ***u_brick_a3; - FFT_SCALAR ***v0_brick_a3,***v1_brick_a3,***v2_brick_a3,***v3_brick_a3,***v4_brick_a3,***v5_brick_a3; + FFT_SCALAR ***v0_brick_a3, ***v1_brick_a3, ***v2_brick_a3, ***v3_brick_a3, ***v4_brick_a3, + ***v5_brick_a3; FFT_SCALAR ***density_brick_a4; - FFT_SCALAR ***vdx_brick_a4,***vdy_brick_a4,***vdz_brick_a4; + FFT_SCALAR ***vdx_brick_a4, ***vdy_brick_a4, ***vdz_brick_a4; FFT_SCALAR *density_fft_a4; FFT_SCALAR ***u_brick_a4; - FFT_SCALAR ***v0_brick_a4,***v1_brick_a4,***v2_brick_a4,***v3_brick_a4,***v4_brick_a4,***v5_brick_a4; + FFT_SCALAR ***v0_brick_a4, ***v1_brick_a4, ***v2_brick_a4, ***v3_brick_a4, ***v4_brick_a4, + ***v5_brick_a4; FFT_SCALAR ***density_brick_a5; - FFT_SCALAR ***vdx_brick_a5,***vdy_brick_a5,***vdz_brick_a5; + FFT_SCALAR ***vdx_brick_a5, ***vdy_brick_a5, ***vdz_brick_a5; FFT_SCALAR *density_fft_a5; FFT_SCALAR ***u_brick_a5; - FFT_SCALAR ***v0_brick_a5,***v1_brick_a5,***v2_brick_a5,***v3_brick_a5,***v4_brick_a5,***v5_brick_a5; + FFT_SCALAR ***v0_brick_a5, ***v1_brick_a5, ***v2_brick_a5, ***v3_brick_a5, ***v4_brick_a5, + ***v5_brick_a5; FFT_SCALAR ***density_brick_a6; - FFT_SCALAR ***vdx_brick_a6,***vdy_brick_a6,***vdz_brick_a6; + FFT_SCALAR ***vdx_brick_a6, ***vdy_brick_a6, ***vdz_brick_a6; FFT_SCALAR *density_fft_a6; FFT_SCALAR ***u_brick_a6; - FFT_SCALAR ***v0_brick_a6,***v1_brick_a6,***v2_brick_a6,***v3_brick_a6,***v4_brick_a6,***v5_brick_a6; + FFT_SCALAR ***v0_brick_a6, ***v1_brick_a6, ***v2_brick_a6, ***v3_brick_a6, ***v4_brick_a6, + ***v5_brick_a6; FFT_SCALAR ****density_brick_none; - FFT_SCALAR ****vdx_brick_none,****vdy_brick_none,****vdz_brick_none; + FFT_SCALAR ****vdx_brick_none, ****vdy_brick_none, ****vdz_brick_none; FFT_SCALAR **density_fft_none; FFT_SCALAR ****u_brick_none; - FFT_SCALAR ****v0_brick_none,****v1_brick_none,****v2_brick_none,****v3_brick_none,****v4_brick_none,****v5_brick_none; + FFT_SCALAR ****v0_brick_none, ****v1_brick_none, ****v2_brick_none, ****v3_brick_none, + ****v4_brick_none, ****v5_brick_none; //// needed for each interaction type double *greensfn; @@ -166,61 +175,56 @@ class PPPMDisp : public KSpace { double **vg_6; double **vg2_6; - double *fkx,*fky,*fkz; + double *fkx, *fky, *fkz; double *fkx2, *fky2, *fkz2; double *fkx_6, *fky_6, *fkz_6; double *fkx2_6, *fky2_6, *fkz2_6; double *gf_b; double *gf_b_6; - double *sf_precoeff1, *sf_precoeff2, *sf_precoeff3, *sf_precoeff4, - *sf_precoeff5, *sf_precoeff6; - double *sf_precoeff1_6, *sf_precoeff2_6, *sf_precoeff3_6, - *sf_precoeff4_6, *sf_precoeff5_6, *sf_precoeff6_6; - FFT_SCALAR **rho1d,**rho_coeff; + double *sf_precoeff1, *sf_precoeff2, *sf_precoeff3, *sf_precoeff4, *sf_precoeff5, *sf_precoeff6; + double *sf_precoeff1_6, *sf_precoeff2_6, *sf_precoeff3_6, *sf_precoeff4_6, *sf_precoeff5_6, + *sf_precoeff6_6; + FFT_SCALAR **rho1d, **rho_coeff; FFT_SCALAR **drho1d, **drho_coeff; FFT_SCALAR **rho1d_6, **rho_coeff_6; FFT_SCALAR **drho1d_6, **drho_coeff_6; - FFT_SCALAR *work1,*work2; + FFT_SCALAR *work1, *work2; FFT_SCALAR *work1_6, *work2_6; - class FFT3d *fft1,*fft2 ; - class FFT3d *fft1_6,*fft2_6; - class Remap *remap,*remap_6; - class GridComm *gc,*gc6; + class FFT3d *fft1, *fft2; + class FFT3d *fft1_6, *fft2_6; + class Remap *remap, *remap_6; + class GridComm *gc, *gc6; - FFT_SCALAR *gc_buf1,*gc_buf2,*gc6_buf1,*gc6_buf2; - int ngc_buf1,ngc_buf2,npergrid; - int ngc6_buf1,ngc6_buf2,npergrid6; + FFT_SCALAR *gc_buf1, *gc_buf2, *gc6_buf1, *gc6_buf2; + int ngc_buf1, ngc_buf2, npergrid; + int ngc6_buf1, ngc6_buf2, npergrid6; - int **part2grid; // storage for particle -> grid mapping + int **part2grid; // storage for particle -> grid mapping int **part2grid_6; int nmax; - int triclinic; // domain settings, orthog or triclinic + int triclinic; // domain settings, orthog or triclinic double *boxlo; - // TIP4P settings - int typeH,typeO; // atom types of TIP4P water H and O atoms - double qdist; // distance from O site to negative charge - double alpha; // geometric factor + // TIP4P settings + int typeH, typeO; // atom types of TIP4P water H and O atoms + double qdist; // distance from O site to negative charge + double alpha; // geometric factor void init_coeffs(); - int qr_alg(double**, double**, int); - void hessenberg(double**, double**, int); - void qr_tri(double**, double**, int); - void mmult(double**, double**, double**, int); - int check_convergence(double**, double**, double**, - double**, double**, double**, int); + int qr_alg(double **, double **, int); + void hessenberg(double **, double **, int); + void qr_tri(double **, double **, int); + void mmult(double **, double **, double **, int); + int check_convergence(double **, double **, double **, double **, double **, double **, int); void set_grid(); void set_grid_6(); void set_init_g6(); - void set_fft_parameters(int&, int&, int&, int&, int&,int&, - int&, int&,int&, int&, int&,int&, - int&, int&,int&, int&, int&,int&, - int&, int&,int&, int&, int&, - int&, int&, int&, - double&, double&, int&); + void set_fft_parameters(int &, int &, int &, int &, int &, int &, int &, int &, int &, int &, + int &, int &, int &, int &, int &, int &, int &, int &, int &, int &, + int &, int &, int &, int &, int &, int &, double &, double &, int &); void set_n_pppm_6(); void adjust_gewald(); void adjust_gewald_6(); @@ -229,7 +233,7 @@ class PPPMDisp : public KSpace { double f_6(); double derivf_6(); double final_accuracy(); - void final_accuracy_6(double&, double&, double&); + void final_accuracy_6(double &, double &, double &); double lj_rspace_error(); double compute_qopt(); double compute_qopt_6(); @@ -247,104 +251,73 @@ class PPPMDisp : public KSpace { int factorable(int); double rms(double, double, bigint, double, double **); double diffpr(double, double, double, double, double **); - void compute_gf_denom(double*, int); - double gf_denom(double, double, double, double*, int); + void compute_gf_denom(double *, int); + double gf_denom(double, double, double, double *, int); - void compute_sf_precoeff(int, int, int, int, - int, int, int, - int, int, int, - double*, double*, double*, - double*, double*, double*); + void compute_sf_precoeff(int, int, int, int, int, int, int, int, int, int, double *, double *, + double *, double *, double *, double *); void compute_gf(); void compute_sf_coeff(); void compute_gf_6(); void compute_sf_coeff_6(); - virtual void particle_map(double, double, double, - double, int **, int, int, - int, int, int, - int, int, int); - virtual void particle_map_c(double, double, double, - double, int **, int, int, - int, int, int, - int, int, int ); + virtual void particle_map(double, double, double, double, int **, int, int, int, int, int, int, + int, int); + virtual void particle_map_c(double, double, double, double, int **, int, int, int, int, int, int, + int, int); virtual void make_rho_c(); virtual void make_rho_g(); virtual void make_rho_a(); virtual void make_rho_none(); - virtual void brick2fft(int, int, int, int, int, int, - FFT_SCALAR ***, FFT_SCALAR *, FFT_SCALAR *, + virtual void brick2fft(int, int, int, int, int, int, FFT_SCALAR ***, FFT_SCALAR *, FFT_SCALAR *, LAMMPS_NS::Remap *); virtual void brick2fft_a(); virtual void brick2fft_none(); - virtual void poisson_ik(FFT_SCALAR *, FFT_SCALAR *, - FFT_SCALAR *, LAMMPS_NS::FFT3d *,LAMMPS_NS::FFT3d *, - int, int, int, int, int, int, int, - int, int, int, int, int, int, - int, int, int, double&, double *, - double *, double *, double *, - double *, double *, double *, - FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, double *, double **, double **, - FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, + virtual void poisson_ik(FFT_SCALAR *, FFT_SCALAR *, FFT_SCALAR *, LAMMPS_NS::FFT3d *, + LAMMPS_NS::FFT3d *, int, int, int, int, int, int, int, int, int, int, int, + int, int, int, int, int, double &, double *, double *, double *, double *, + double *, double *, double *, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, double *, double **, double **, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***); + + virtual void poisson_ad(FFT_SCALAR *, FFT_SCALAR *, FFT_SCALAR *, LAMMPS_NS::FFT3d *, + LAMMPS_NS::FFT3d *, int, int, int, int, int, int, int, int, int, int, int, + int, int, int, int, int, double &, double *, double *, double **, + double **, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***); - virtual void poisson_ad(FFT_SCALAR*, FFT_SCALAR*, - FFT_SCALAR*, LAMMPS_NS::FFT3d*,LAMMPS_NS::FFT3d*, - int, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int, int, - double&, double*, - double*, double**, double**, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***); + virtual void poisson_peratom(FFT_SCALAR *, FFT_SCALAR *, LAMMPS_NS::FFT3d *, double **, double **, + int, int, int, int, int, int, int, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***); + virtual void poisson_2s_ik(FFT_SCALAR *, FFT_SCALAR *, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***); + virtual void poisson_2s_ad(FFT_SCALAR *, FFT_SCALAR *, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***); - virtual void poisson_peratom(FFT_SCALAR*, FFT_SCALAR*, LAMMPS_NS::FFT3d*, - double**, double**, int, - int, int, int, int, int, int, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***); - virtual void poisson_2s_ik(FFT_SCALAR *, FFT_SCALAR *, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***); - virtual void poisson_2s_ad(FFT_SCALAR *, FFT_SCALAR *, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***); + virtual void poisson_2s_peratom(FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***); - virtual void poisson_2s_peratom(FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***); - - virtual void poisson_none_ad(int, int, FFT_SCALAR *, FFT_SCALAR *, - FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****, + virtual void poisson_none_ad(int, int, FFT_SCALAR *, FFT_SCALAR *, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****, + FFT_SCALAR ****, FFT_SCALAR ****); + virtual void poisson_none_ik(int, int, FFT_SCALAR *, FFT_SCALAR *, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****); - virtual void poisson_none_ik(int, int, FFT_SCALAR *, FFT_SCALAR *, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****, - FFT_SCALAR ****, - FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****); - virtual void poisson_none_peratom(int, int, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***); - + virtual void poisson_none_peratom(int, int, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, + FFT_SCALAR ***); virtual void fieldforce_c_ik(); virtual void fieldforce_c_ad(); @@ -358,12 +331,12 @@ class PPPMDisp : public KSpace { virtual void fieldforce_none_ik(); virtual void fieldforce_none_ad(); virtual void fieldforce_none_peratom(); - void procs2grid2d(int,int,int,int *, int*); - void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &, - const FFT_SCALAR &, int, FFT_SCALAR **, FFT_SCALAR **); - void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &, - const FFT_SCALAR &, int, FFT_SCALAR **, FFT_SCALAR **); - void compute_rho_coeff(FFT_SCALAR **,FFT_SCALAR **, int); + void procs2grid2d(int, int, int, int *, int *); + void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &, const FFT_SCALAR &, int, FFT_SCALAR **, + FFT_SCALAR **); + void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &, const FFT_SCALAR &, int, + FFT_SCALAR **, FFT_SCALAR **); + void compute_rho_coeff(FFT_SCALAR **, FFT_SCALAR **, int); void slabcorr(int); // grid communication @@ -374,7 +347,7 @@ class PPPMDisp : public KSpace { void unpack_reverse_grid(int, void *, int, int *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h index 462ccb0c96..809788ee13 100644 --- a/src/KSPACE/pppm_disp_tip4p.h +++ b/src/KSPACE/pppm_disp_tip4p.h @@ -27,13 +27,12 @@ namespace LAMMPS_NS { class PPPMDispTIP4P : public PPPMDisp { public: PPPMDispTIP4P(class LAMMPS *); - virtual ~PPPMDispTIP4P () {}; + virtual ~PPPMDispTIP4P(){}; void init(); protected: - virtual void particle_map_c(double, double, double, - double, int **, int, int, - int, int, int, int, int, int); + virtual void particle_map_c(double, double, double, double, int **, int, int, int, int, int, int, + int, int); virtual void make_rho_c(); virtual void fieldforce_c_ik(); virtual void fieldforce_c_ad(); @@ -43,7 +42,7 @@ class PPPMDispTIP4P : public PPPMDisp { void find_M(int, int &, int &, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h index c0d4b7d413..6307e383ba 100644 --- a/src/KSPACE/pppm_stagger.h +++ b/src/KSPACE/pppm_stagger.h @@ -50,31 +50,30 @@ class PPPMStagger : public PPPM { virtual void fieldforce_ad(); virtual void fieldforce_peratom(); - inline double gf_denom2(const double &x, const double &y, - const double &z) const + inline double gf_denom2(const double &x, const double &y, const double &z) const { - double sx,sy,sz; - double x2 = x*x; - double y2 = y*y; - double z2 = z*z; + double sx, sy, sz; + double x2 = x * x; + double y2 = y * y; + double z2 = z * z; double xl = x; double yl = y; double zl = z; sx = sy = sz = 0.0; for (int l = 0; l < order; l++) { - sx += gf_b2[order][l]*xl; - sy += gf_b2[order][l]*yl; - sz += gf_b2[order][l]*zl; + sx += gf_b2[order][l] * xl; + sy += gf_b2[order][l] * yl; + sz += gf_b2[order][l] * zl; xl *= x2; yl *= y2; zl *= z2; } - double s = sx*sy*sz; - return s*s; + double s = sx * sy * sz; + return s * s; }; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h index 1347fe99d2..1eaee0e833 100644 --- a/src/KSPACE/pppm_tip4p.h +++ b/src/KSPACE/pppm_tip4p.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PPPMTIP4P : public PPPM { public: PPPMTIP4P(class LAMMPS *); - virtual ~PPPMTIP4P () {}; + virtual ~PPPMTIP4P(){}; void init(); protected: @@ -41,7 +41,7 @@ class PPPMTIP4P : public PPPM { void find_M(int, int &, int &, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/KSPACE/remap.h b/src/KSPACE/remap.h index 0d5a01e39a..8357155e51 100644 --- a/src/KSPACE/remap.h +++ b/src/KSPACE/remap.h @@ -24,47 +24,44 @@ typedef double FFT_SCALAR; // details of how to do a 3d remap struct remap_plan_3d { - FFT_SCALAR *sendbuf; // buffer for MPI sends - FFT_SCALAR *scratch; // scratch buffer for MPI recvs + FFT_SCALAR *sendbuf; // buffer for MPI sends + FFT_SCALAR *scratch; // scratch buffer for MPI recvs void (*pack)(FFT_SCALAR *, FFT_SCALAR *, struct pack_plan_3d *); - // which pack function to use + // which pack function to use void (*unpack)(FFT_SCALAR *, FFT_SCALAR *, struct pack_plan_3d *); - // which unpack function to use - int *send_offset; // extraction loc for each send - int *send_size; // size of each send message - int *send_proc; // proc to send each message to - struct pack_plan_3d *packplan; // pack plan for each send message - int *recv_offset; // insertion loc for each recv - int *recv_size; // size of each recv message - int *recv_proc; // proc to recv each message from - int *recv_bufloc; // offset in scratch buf for each recv - MPI_Request *request; // MPI request for each posted recv - struct pack_plan_3d *unpackplan; // unpack plan for each recv message - int nrecv; // # of recvs from other procs - int nsend; // # of sends to other procs - int self; // whether I send/recv with myself - int memory; // user provides scratch space or not - MPI_Comm comm; // group of procs performing remap - int usecollective; // use collective or point-to-point MPI - int commringlen; // length of commringlist - int *commringlist; // ranks on communication ring of this plan + // which unpack function to use + int *send_offset; // extraction loc for each send + int *send_size; // size of each send message + int *send_proc; // proc to send each message to + struct pack_plan_3d *packplan; // pack plan for each send message + int *recv_offset; // insertion loc for each recv + int *recv_size; // size of each recv message + int *recv_proc; // proc to recv each message from + int *recv_bufloc; // offset in scratch buf for each recv + MPI_Request *request; // MPI request for each posted recv + struct pack_plan_3d *unpackplan; // unpack plan for each recv message + int nrecv; // # of recvs from other procs + int nsend; // # of sends to other procs + int self; // whether I send/recv with myself + int memory; // user provides scratch space or not + MPI_Comm comm; // group of procs performing remap + int usecollective; // use collective or point-to-point MPI + int commringlen; // length of commringlist + int *commringlist; // ranks on communication ring of this plan }; // collision between 2 regions struct extent_3d { - int ilo,ihi,isize; - int jlo,jhi,jsize; - int klo,khi,ksize; + int ilo, ihi, isize; + int jlo, jhi, jsize; + int klo, khi, ksize; }; // function prototypes void remap_3d(FFT_SCALAR *, FFT_SCALAR *, FFT_SCALAR *, struct remap_plan_3d *); -struct remap_plan_3d *remap_3d_create_plan(MPI_Comm, - int, int, int, int, int, int, - int, int, int, int, int, int, - int, int, int, int, int); +struct remap_plan_3d *remap_3d_create_plan(MPI_Comm, int, int, int, int, int, int, int, int, int, + int, int, int, int, int, int, int, int); void remap_3d_destroy_plan(struct remap_plan_3d *); -int remap_3d_collide(struct extent_3d *, - struct extent_3d *, struct extent_3d *); +int remap_3d_collide(struct extent_3d *, struct extent_3d *, struct extent_3d *); diff --git a/src/KSPACE/remap_wrap.h b/src/KSPACE/remap_wrap.h index f2e69e995f..abae5f9201 100644 --- a/src/KSPACE/remap_wrap.h +++ b/src/KSPACE/remap_wrap.h @@ -21,8 +21,8 @@ namespace LAMMPS_NS { class Remap : protected Pointers { public: - Remap(class LAMMPS *, MPI_Comm,int,int,int,int,int,int, - int,int,int,int,int,int,int,int,int,int,int); + Remap(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, int, + int, int, int, int); ~Remap(); void perform(FFT_SCALAR *, FFT_SCALAR *, FFT_SCALAR *); @@ -30,7 +30,7 @@ class Remap : protected Pointers { struct remap_plan_3d *plan; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h index ff986c0e66..c2d5bb2747 100644 --- a/src/LATTE/fix_latte.h +++ b/src/LATTE/fix_latte.h @@ -45,10 +45,10 @@ class FixLatte : public Fix { protected: char *id_pe; - int coulomb,pbcflag,pe_peratom,virial_global,virial_peratom,neighflag; + int coulomb, pbcflag, pe_peratom, virial_global, virial_peratom, neighflag; int eflag_caller; - int nmax,newsystem; + int nmax, newsystem; double *qpotential; double **flatte; double latte_energy; @@ -57,7 +57,7 @@ class FixLatte : public Fix { class Compute *c_pe; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h index 6196f30bba..7e8df4eb32 100644 --- a/src/MANYBODY/fix_qeq_comb.h +++ b/src/MANYBODY/fix_qeq_comb.h @@ -32,15 +32,15 @@ class FixQEQComb : public Fix { virtual void init(); void setup(int); virtual void post_force(int); - void post_force_respa(int,int,int); + void post_force_respa(int, int, int); double memory_usage(); - int pack_forward_comm(int , int *, double *, int, int *); - void unpack_forward_comm(int , int , double *); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); void min_post_force(int); protected: - int me,firstflag; + int me, firstflag; double precision; int ilevel_respa; bigint ngroup; @@ -49,10 +49,10 @@ class FixQEQComb : public Fix { class PairComb *comb; class PairComb3 *comb3; int nmax; - double *qf,*q1,*q2; + double *qf, *q1, *q2; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index 0e0e711379..aa715485a8 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -41,38 +41,38 @@ class PairADP : public Pair { double memory_usage(); protected: - int nmax; // allocated size of per-atom arrays - double cutforcesq,cutmax; + int nmax; // allocated size of per-atom arrays + double cutforcesq, cutmax; // per-atom arrays - double *rho,*fp; + double *rho, *fp; double **mu, **lambda; // potentials as array data - int nrho,nr; - int nfrho,nrhor,nz2r; + int nrho, nr; + int nfrho, nrhor, nz2r; int nu2r, nw2r; - double **frho,**rhor,**z2r; + double **frho, **rhor, **z2r; double **u2r, **w2r; - int *type2frho,**type2rhor,**type2z2r; - int **type2u2r,**type2w2r; + int *type2frho, **type2rhor, **type2z2r; + int **type2u2r, **type2w2r; // potentials in spline form used for force computation - double dr,rdr,drho,rdrho; - double ***rhor_spline,***frho_spline,***z2r_spline; + double dr, rdr, drho, rdrho; + double ***rhor_spline, ***frho_spline, ***z2r_spline; double ***u2r_spline, ***w2r_spline; // potentials as file data struct Setfl { char **elements; - int nelements,nrho,nr; - double drho,dr,cut; + int nelements, nrho, nr; + double drho, dr, cut; double *mass; - double **frho,**rhor,***z2r; + double **frho, **rhor, ***z2r; double ***u2r, ***w2r; }; Setfl *setfl; @@ -85,7 +85,7 @@ class PairADP : public Pair { void file2array(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index aafeffe253..3d77553143 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -20,9 +20,9 @@ PairStyle(airebo,PairAIREBO); #ifndef LMP_PAIR_AIREBO_H #define LMP_PAIR_AIREBO_H +#include "math_const.h" #include "pair.h" #include -#include "math_const.h" namespace LAMMPS_NS { @@ -37,63 +37,63 @@ class PairAIREBO : public Pair { double init_one(int, int); double memory_usage(); - enum { AIREBO, REBO_2, AIREBO_M }; // for telling class variants apart in shared code + enum { AIREBO, REBO_2, AIREBO_M }; // for telling class variants apart in shared code -protected: - int *map; // 0 (C), 1 (H), or -1 ("NULL") for each type + protected: + int *map; // 0 (C), 1 (H), or -1 ("NULL") for each type int variant; - int ljflag,torflag; // 0/1 if LJ/Morse,torsion terms included - int morseflag; // 1 if Morse instead of LJ for non-bonded + int ljflag, torflag; // 0/1 if LJ/Morse,torsion terms included + int morseflag; // 1 if Morse instead of LJ for non-bonded - double cutlj; // user-specified LJ cutoff - double sigcut,sigwid,sigmin; // corresponding cutoff function - double cutljrebosq; // cut for when to compute - // REBO neighs of ghost atoms + double cutlj; // user-specified LJ cutoff + double sigcut, sigwid, sigmin; // corresponding cutoff function + double cutljrebosq; // cut for when to compute + // REBO neighs of ghost atoms - double **cutljsq; // LJ cutoffs for C,H types - double **lj1,**lj2,**lj3,**lj4; // pre-computed LJ coeffs for C,H types - double cut3rebo; // maximum distance for 3rd REBO neigh + double **cutljsq; // LJ cutoffs for C,H types + double **lj1, **lj2, **lj3, **lj4; // pre-computed LJ coeffs for C,H types + double cut3rebo; // maximum distance for 3rd REBO neigh - int maxlocal; // size of numneigh, firstneigh arrays - int pgsize; // size of neighbor page - int oneatom; // max # of neighbors for one atom - MyPage *ipage; // neighbor list pages - int *REBO_numneigh; // # of pair neighbors for each atom - int **REBO_firstneigh; // ptr to 1st neighbor of each atom + int maxlocal; // size of numneigh, firstneigh arrays + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + MyPage *ipage; // neighbor list pages + int *REBO_numneigh; // # of pair neighbors for each atom + int **REBO_firstneigh; // ptr to 1st neighbor of each atom - double *closestdistsq; // closest owned atom dist to each ghost - double *nC,*nH; // sum of weighting fns with REBO neighs + double *closestdistsq; // closest owned atom dist to each ghost + double *nC, *nH; // sum of weighting fns with REBO neighs - double smin,Nmin,Nmax,NCmin,NCmax,thmin,thmax; - double rcmin[2][2],rcmax[2][2],rcmaxsq[2][2],rcmaxp[2][2]; - double Q[2][2],alpha[2][2],A[2][2],rho[2][2],BIJc[2][2][3],Beta[2][2][3]; - double rcLJmin[2][2],rcLJmax[2][2],rcLJmaxsq[2][2],bLJmin[2][2],bLJmax[2][2]; - double epsilon[2][2],sigma[2][2],epsilonT[2][2]; + double smin, Nmin, Nmax, NCmin, NCmax, thmin, thmax; + double rcmin[2][2], rcmax[2][2], rcmaxsq[2][2], rcmaxp[2][2]; + double Q[2][2], alpha[2][2], A[2][2], rho[2][2], BIJc[2][2][3], Beta[2][2][3]; + double rcLJmin[2][2], rcLJmax[2][2], rcLJmaxsq[2][2], bLJmin[2][2], bLJmax[2][2]; + double epsilon[2][2], sigma[2][2], epsilonT[2][2]; // parameters for Morse variant - double epsilonM[2][2],alphaM[2][2],reqM[2][2]; + double epsilonM[2][2], alphaM[2][2], reqM[2][2]; // spline coefficients - double gCdom[5],gC1[4][6],gC2[4][6],gHdom[4],gH[3][6]; - double pCCdom[2][2],pCHdom[2][2],pCC[4][4][16],pCH[4][4][16]; - double piCCdom[3][2],piCHdom[3][2],piHHdom[3][2]; - double piCC[4][4][9][64],piCH[4][4][9][64],piHH[4][4][9][64]; - double Tijdom[3][2],Tijc[4][4][9][64]; + double gCdom[5], gC1[4][6], gC2[4][6], gHdom[4], gH[3][6]; + double pCCdom[2][2], pCHdom[2][2], pCC[4][4][16], pCH[4][4][16]; + double piCCdom[3][2], piCHdom[3][2], piHHdom[3][2]; + double piCC[4][4][9][64], piCH[4][4][9][64], piHH[4][4][9][64]; + double Tijdom[3][2], Tijc[4][4][9][64]; // spline knot values - double PCCf[5][5],PCCdfdx[5][5],PCCdfdy[5][5],PCHf[5][5]; - double PCHdfdx[5][5],PCHdfdy[5][5]; - double piCCf[5][5][11],piCCdfdx[5][5][11]; - double piCCdfdy[5][5][11],piCCdfdz[5][5][11]; - double piCHf[5][5][11],piCHdfdx[5][5][11]; - double piCHdfdy[5][5][11],piCHdfdz[5][5][11]; - double piHHf[5][5][11],piHHdfdx[5][5][11]; - double piHHdfdy[5][5][11],piHHdfdz[5][5][11]; - double Tf[5][5][10],Tdfdx[5][5][10],Tdfdy[5][5][10],Tdfdz[5][5][10]; + double PCCf[5][5], PCCdfdx[5][5], PCCdfdy[5][5], PCHf[5][5]; + double PCHdfdx[5][5], PCHdfdy[5][5]; + double piCCf[5][5][11], piCCdfdx[5][5][11]; + double piCCdfdy[5][5][11], piCCdfdz[5][5][11]; + double piCHf[5][5][11], piCHdfdx[5][5][11]; + double piCHdfdy[5][5][11], piCHdfdz[5][5][11]; + double piHHf[5][5][11], piHHdfdx[5][5][11]; + double piHHdfdy[5][5][11], piHHdfdz[5][5][11]; + double Tf[5][5][10], Tdfdx[5][5][10], Tdfdy[5][5][10], Tdfdz[5][5][10]; void REBO_neigh(); void FREBO(int, int); @@ -101,8 +101,7 @@ protected: void TORSION(int, int); double bondorder(int, int, double *, double, double, double **, int); - double bondorderLJ(int, int, double *, double, double, - double *, double, double **, int); + double bondorderLJ(int, int, double *, double, double, double *, double, double **, int); double gSpline(double, double, int, double *, double *); double PijSpline(double, double, int, int, double *); @@ -115,11 +114,11 @@ protected: double Spbicubic(double, double, double *, double *); double Sptricubic(double, double, double, double *, double *); void Sptricubic_patch_adjust(double *, double, double, char); - void Sptricubic_patch_coeffs(double, double, double, double, double, double, - double*, double*, double*, double*, double*); + void Sptricubic_patch_coeffs(double, double, double, double, double, double, double *, double *, + double *, double *, double *); void Spbicubic_patch_adjust(double *, double, double, char); - void Spbicubic_patch_coeffs(double, double, double, double, double *, - double *, double *, double *); + void Spbicubic_patch_coeffs(double, double, double, double, double *, double *, double *, + double *); virtual void spline_init(); void allocate(); @@ -135,10 +134,11 @@ protected: no side effects ------------------------------------------------------------------------- */ - inline double Sp(double Xij, double Xmin, double Xmax, double &dX) const { + inline double Sp(double Xij, double Xmin, double Xmax, double &dX) const + { double cutoff; - double t = (Xij-Xmin) / (Xmax-Xmin); + double t = (Xij - Xmin) / (Xmax - Xmin); if (t <= 0.0) { cutoff = 1.0; dX = 0.0; @@ -146,8 +146,8 @@ protected: cutoff = 0.0; dX = 0.0; } else { - cutoff = 0.5 * (1.0+cos(t*MathConst::MY_PI)); - dX = (-0.5*MathConst::MY_PI*sin(t*MathConst::MY_PI)) / (Xmax-Xmin); + cutoff = 0.5 * (1.0 + cos(t * MathConst::MY_PI)); + dX = (-0.5 * MathConst::MY_PI * sin(t * MathConst::MY_PI)) / (Xmax - Xmin); } return cutoff; }; @@ -158,10 +158,11 @@ protected: no side effects ------------------------------------------------------------------------- */ - inline double Sp2(double Xij, double Xmin, double Xmax, double &dX) const { + inline double Sp2(double Xij, double Xmin, double Xmax, double &dX) const + { double cutoff; - double t = (Xij-Xmin) / (Xmax-Xmin); + double t = (Xij - Xmin) / (Xmax - Xmin); if (t <= 0.0) { cutoff = 1.0; dX = 0.0; @@ -169,21 +170,18 @@ protected: cutoff = 0.0; dX = 0.0; } else { - cutoff = (1.0-(t*t*(3.0-2.0*t))); - dX = 6.0*(t*t-t) / (Xmax-Xmin); + cutoff = (1.0 - (t * t * (3.0 - 2.0 * t))); + dX = 6.0 * (t * t - t) / (Xmax - Xmin); } return cutoff; }; /* kronecker delta function returning a double */ - inline double kronecker(const int a, const int b) const { - return (a == b) ? 1.0 : 0.0; - }; - + inline double kronecker(const int a, const int b) const { return (a == b) ? 1.0 : 0.0; }; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_airebo_morse.h b/src/MANYBODY/pair_airebo_morse.h index 408f4a98c1..d5044d3672 100644 --- a/src/MANYBODY/pair_airebo_morse.h +++ b/src/MANYBODY/pair_airebo_morse.h @@ -30,7 +30,7 @@ class PairAIREBOMorse : public PairAIREBO { void settings(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_atm.h b/src/MANYBODY/pair_atm.h index 8141797489..1957842808 100644 --- a/src/MANYBODY/pair_atm.h +++ b/src/MANYBODY/pair_atm.h @@ -39,15 +39,15 @@ class PairATM : public Pair { void read_restart_settings(FILE *); protected: - double cut_global,cut_triple; + double cut_global, cut_triple; double ***nu; void allocate(); - void interaction_ddd(double, double, double, double, double, double *, - double *, double *, double *, double *, int, double &); + void interaction_ddd(double, double, double, double, double, double *, double *, double *, + double *, double *, int, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index 7ab73a0d20..f5cff9a050 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -28,7 +28,7 @@ PairStyle(bop,PairBOP); #include "pair.h" namespace LAMMPS_NS { - class TabularFunction; +class TabularFunction; class PairBOP : public Pair { @@ -43,7 +43,6 @@ class PairBOP : public Pair { double memory_usage(); private: - struct PairParameters { double cutB, cutBsq, cutL, cutLsq; TabularFunction *betaS; @@ -106,13 +105,13 @@ class PairBOP : public Pair { double *sigma_f, *sigma_k, *small3; double *pro_delta, *pro; - int bop_types; // number of elments in potential file - int npairs; // number of element pairs - int ntriples; // number of all triples - char **bop_elements; // names of elements in potential file + int bop_types; // number of elments in potential file + int npairs; // number of element pairs + int ntriples; // number of all triples + char **bop_elements; // names of elements in potential file double bytes; - int otfly; // = 1 faster, more memory, = 0 slower, less memory + int otfly; // = 1 faster, more memory, = 0 slower, less memory PairList1 *pairlist1; PairList2 *pairlist2; diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index a639e9e1ab..7bb486362f 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -42,28 +42,28 @@ class PairComb : public Pair { protected: struct Param { - double lam11,lam12,lam21,lam22; - double c,d,h; - double gamma,powerm; - double powern,beta; - double biga1,biga2,bigb1,bigb2; - double bigd,bigr; - double cut,cutsq; - double c1,c2,c3,c4; - double plp1,plp3,plp6,a123,aconf; - double rlm1,rlm2; - double romiga,romigb,romigc,romigd,addrep; - double QU1,QL1,DU1,DL1,Qo1,dQ1,aB1,bB1,nD1,bD1; - double QU2,QL2,DU2,DL2,Qo2,dQ2,aB2,bB2,nD2,bD2; - double chi,dj,dk,dl,dm,esm1,esm2,cmn1,cmn2,cml1,cml2; + double lam11, lam12, lam21, lam22; + double c, d, h; + double gamma, powerm; + double powern, beta; + double biga1, biga2, bigb1, bigb2; + double bigd, bigr; + double cut, cutsq; + double c1, c2, c3, c4; + double plp1, plp3, plp6, a123, aconf; + double rlm1, rlm2; + double romiga, romigb, romigc, romigd, addrep; + double QU1, QL1, DU1, DL1, Qo1, dQ1, aB1, bB1, nD1, bD1; + double QU2, QL2, DU2, DL2, Qo2, dQ2, aB2, bB2, nD2, bD2; + double chi, dj, dk, dl, dm, esm1, esm2, cmn1, cmn2, cml1, cml2; double coulcut, lcut, lcutsq, hfocor; - int ielement,jelement,kelement; + int ielement, jelement, kelement; int powermint; }; - double cutmax; // max cutoff for all elements + double cutmax; // max cutoff for all elements double precision; - Param *params; // parameter set for an I-J-K interaction + Param *params; // parameter set for an I-J-K interaction int nmax; double *qf; @@ -74,84 +74,78 @@ class PairComb : public Pair { int *NCo, cor_flag, cuo_flag, cuo_flag1, cuo_flag2; double **bbij; - int pgsize; // size of neighbor page - int oneatom; // max # of neighbors for one atom - int *sht_num,**sht_first; // short-range neighbor list - MyPage *ipage; // neighbor list pages + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + int *sht_num, **sht_first; // short-range neighbor list + MyPage *ipage; // neighbor list pages double cutmin; void allocate(); virtual void read_file(char *); void setup_params(); - virtual void repulsive(Param *, double, double &, int, - double &, double, double); + virtual void repulsive(Param *, double, double &, int, double &, double, double); double zeta(Param *, double, double, double *, double *); - void force_zeta(Param *, int, int, int, double, double, double, double, - double &, double &, double &); - void attractive(Param *, double, double, double, double *, double *, - double *, double *, double *); + void force_zeta(Param *, int, int, int, double, double, double, double, double &, double &, + double &); + void attractive(Param *, double, double, double, double *, double *, double *, double *, + double *); double elp(Param *, double, double, double *, double *); - void flp(Param *, double, double, double *, double *, double *, - double *, double *); + void flp(Param *, double, double, double *, double *, double *, double *, double *); double comb_fc(double, Param *); double comb_fc_d(double, Param *); double comb_fc2(double); double comb_fc2_d(double); double comb_fc3(double); double comb_fc3_d(double); - virtual double comb_fa(double, Param *, double,double); - virtual double comb_fa_d(double, Param *, double,double); + virtual double comb_fa(double, Param *, double, double); + virtual double comb_fa_d(double, Param *, double, double); double comb_bij(double, Param *); double comb_bij_d(double, Param *); - inline double comb_gijk(const double costheta, - const Param * const param) const { + inline double comb_gijk(const double costheta, const Param *const param) const + { const double comb_c = param->c * param->c; const double comb_d = param->d * param->d; const double hcth = param->h - costheta; - return param->gamma*(1.0 + comb_c/comb_d - comb_c / (comb_d + hcth*hcth)); + return param->gamma * (1.0 + comb_c / comb_d - comb_c / (comb_d + hcth * hcth)); } - inline double comb_gijk_d(const double costheta, - const Param * const param) const { + inline double comb_gijk_d(const double costheta, const Param *const param) const + { const double comb_c = param->c * param->c; const double comb_d = param->d * param->d; const double hcth = param->h - costheta; const double numerator = -2.0 * comb_c * hcth; - const double denominator = 1.0/(comb_d + hcth*hcth); - return param->gamma*numerator*denominator*denominator; + const double denominator = 1.0 / (comb_d + hcth * hcth); + return param->gamma * numerator * denominator * denominator; } - void comb_zetaterm_d(double, double *, double, double *, double, - double *, double *, double *, Param *); - void costheta_d(double *, double, double *, double, - double *, double *, double *); + void comb_zetaterm_d(double, double *, double, double *, double, double *, double *, double *, + Param *); + void costheta_d(double *, double, double *, double, double *, double *, double *); double self(Param *, double, double); void sm_table(); void potal_calc(double &, double &, double &); - void tri_point(double, int &, int &, int &, double &, double &, - double &, int &); - void direct(int,int,int,int,double,double,double,double,double,double, - double,double,double,double &,double &); - void field(Param *,double,double,double,double &,double &); + void tri_point(double, int &, int &, int &, double &, double &, double &, int &); + void direct(int, int, int, int, double, double, double, double, double, double, double, double, + double, double &, double &); + void field(Param *, double, double, double, double &, double &); double qfo_self(Param *, double, double); - void qfo_short(Param *, int, int, double, double, double, - double &, double &); - void qfo_direct (int, int, int, int, double, double, double, double, - double, double &); - void qfo_field(Param *, double,double ,double ,double &, double &); + void qfo_short(Param *, int, int, double, double, double, double &, double &); + void qfo_direct(int, int, int, int, double, double, double, double, double, double &); + void qfo_field(Param *, double, double, double, double &, double &); void qsolve(double *); void Over_cor(Param *, double, int, double &, double &); int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); - int pack_forward_comm(int , int *, double *, int, int *); - void unpack_forward_comm(int , int , double *); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); void Short_neigh(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h index 581f3946bf..bd24227b31 100644 --- a/src/MANYBODY/pair_comb3.h +++ b/src/MANYBODY/pair_comb3.h @@ -40,20 +40,20 @@ class PairComb3 : public Pair { static constexpr int NPARAMS_PER_LINE = 74; protected: - // general potential parameters + // general potential parameters struct Param { - int ielement,jelement,kelement,powermint; - int ielementgp,jelementgp,kelementgp; //element group - int ang_flag,pcn_flag,rad_flag,tor_flag; //angle, coordination,radical, torsion flag - double lami,lambda,alfi,alpha1,alpha2,alpha3,beta; - double pcos6,pcos5,pcos4,pcos3,pcos2,pcos1,pcos0; - double gamma,powerm,powern,bigA,bigB1,bigB2,bigB3; - double bigd,bigr,cut,cutsq,c1,c2,c3,c4; - double p6p0,p6p1,p6p2,p6p3,p6p4,p6p5,p6p6; - double ptork1,ptork2; - double addrepr,addrep, vdwflag; - double QU,QL,DU,DL,Qo,dQ,aB,bB,nD,bD,qmin,qmax; - double chi,dj,dk,dl,dm,esm,cmn1,cmn2,pcmn1,pcmn2; + int ielement, jelement, kelement, powermint; + int ielementgp, jelementgp, kelementgp; //element group + int ang_flag, pcn_flag, rad_flag, tor_flag; //angle, coordination,radical, torsion flag + double lami, lambda, alfi, alpha1, alpha2, alpha3, beta; + double pcos6, pcos5, pcos4, pcos3, pcos2, pcos1, pcos0; + double gamma, powerm, powern, bigA, bigB1, bigB2, bigB3; + double bigd, bigr, cut, cutsq, c1, c2, c3, c4; + double p6p0, p6p1, p6p2, p6p3, p6p4, p6p5, p6p6; + double ptork1, ptork2; + double addrepr, addrep, vdwflag; + double QU, QL, DU, DL, Qo, dQ, aB, bB, nD, bD, qmin, qmax; + double chi, dj, dk, dl, dm, esm, cmn1, cmn2, pcmn1, pcmn2; double coulcut, lcut, lcutsq; double veps, vsig, pcna, pcnb, pcnc, pcnd, polz, curl, pcross; double paaa, pbbb; @@ -61,12 +61,12 @@ class PairComb3 : public Pair { }; // general setups - double PI,PI2,PI4,PIsq; // PIs - double cutmin; // min cutoff for all elements - double cutmax; // max cutoff for all elements - double precision; // tolerance for QEq convergence - Param *params; // parameter set for an I-J-K interaction - int debug_eng1, debug_eng2, debug_fq; // logic controlling debugging outputs + double PI, PI2, PI4, PIsq; // PIs + double cutmin; // min cutoff for all elements + double cutmax; // max cutoff for all elements + double precision; // tolerance for QEq convergence + Param *params; // parameter set for an I-J-K interaction + int debug_eng1, debug_eng2, debug_fq; // logic controlling debugging outputs int pack_flag; // Short range neighbor list @@ -77,7 +77,7 @@ class PairComb3 : public Pair { // loop up tables and flags int nmax, **intype; - int pol_flag, polar; + int pol_flag, polar; double *qf, **bbij, *charge, *NCo; double *esm, **fafb, **dfafb, **ddfafb, **phin, **dphin, **erpaw; double **vvdw, **vdvdw; @@ -87,21 +87,21 @@ class PairComb3 : public Pair { // additional carbon parameters int cflag; - int nsplpcn,nsplrad,nspltor; - int maxx,maxy,maxz,maxxc,maxyc,maxconj; + int nsplpcn, nsplrad, nspltor; + int maxx, maxy, maxz, maxxc, maxyc, maxconj; int maxxcn[4]; - double vmaxxcn[4],dvmaxxcn[4]; + double vmaxxcn[4], dvmaxxcn[4]; int ntab; - double iin2[16][2],iin3[64][3]; + double iin2[16][2], iin3[64][3]; double brad[4], btor[4], bbtor, ptorr; double fi_tor[3], fj_tor[3], fk_tor[3], fl_tor[3]; double radtmp, fi_rad[3], fj_rad[3], fk_rad[3]; - double ccutoff[6],ch_a[7]; + double ccutoff[6], ch_a[7]; //COMB3-v18 arrays for CHO - // We wanna dynamic arrays - // C angle arrays, size = ntab+1 + // We wanna dynamic arrays + // C angle arrays, size = ntab+1 double pang[20001]; double dpang[20001]; double ddpang[20001]; @@ -147,54 +147,42 @@ class PairComb3 : public Pair { double comb_fcsw(double); // short range terms - void attractive(Param *, Param *, Param *, double, double, double, double, - double, double, double, double *, double *, double *, - double *, double *, int, double); - virtual void comb_fa(double, Param *, Param *, double, double, - double &, double &); - virtual void repulsive(Param *, Param *,double, double &, int, - double &, double, double); + void attractive(Param *, Param *, Param *, double, double, double, double, double, double, double, + double *, double *, double *, double *, double *, int, double); + virtual void comb_fa(double, Param *, Param *, double, double, double &, double &); + virtual void repulsive(Param *, Param *, double, double &, int, double &, double, double); // bond order terms double comb_bij(double, Param *, double, int, double); double comb_gijk(double, Param *, double); void comb_gijk_d(double, Param *, double, double &, double &); double zeta(Param *, Param *, double, double, double *, double *, int, double); - void comb_bij_d(double, Param *, double, int, double &, - double &, double &, double &, double &, double &, double); - void coord(Param *, double, int, double &, double &, - double &, double &, double &, double); - void comb_zetaterm_d(double, double, double, double, double, - double *, double, double *, double, double *, double *, - double *, Param *, Param *, Param *, double); - void costheta_d(double *, double, double *, double, - double *, double *, double *); - void force_zeta(Param *, Param *, double, double, double, double &, - double &, double &, double &, double &, double &, double &, - double &, double &, double &, double &, double &, double &, - int, double &, double,double, int, int, int, - double , double , double); - void cntri_int(int, double, double, double, int, int, int, - double &, double &, double &, double &, Param *); + void comb_bij_d(double, Param *, double, int, double &, double &, double &, double &, double &, + double &, double); + void coord(Param *, double, int, double &, double &, double &, double &, double &, double); + void comb_zetaterm_d(double, double, double, double, double, double *, double, double *, double, + double *, double *, double *, Param *, Param *, Param *, double); + void costheta_d(double *, double, double *, double, double *, double *, double *); + void force_zeta(Param *, Param *, double, double, double, double &, double &, double &, double &, + double &, double &, double &, double &, double &, double &, double &, double &, + double &, int, double &, double, double, int, int, int, double, double, double); + void cntri_int(int, double, double, double, int, int, int, double &, double &, double &, double &, + Param *); // Legendre polynomials void selfp6p(Param *, Param *, double, double &, double &); - double ep6p(Param *, Param *, double, double, double *, double * ,double &); - void fp6p(Param *, Param *, double, double, double *, double *, double *, - double *, double *); + double ep6p(Param *, Param *, double, double, double *, double *, double &); + void fp6p(Param *, Param *, double, double, double *, double *, double *, double *, double *); // long range q-dependent terms double self(Param *, double); void tables(); void potal_calc(double &, double &, double &); - void tri_point(double, int &, int &, int &, double &, double &, - double &); - void vdwaals(int,int,int,int,double,double,double,double, - double &, double &); - void direct(Param *, Param *, int,int,int,double,double, - double,double,double,double, double,double,double &,double &, - int, int); - void field(Param *, Param *,double,double,double,double &,double &); + void tri_point(double, int &, int &, int &, double &, double &, double &); + void vdwaals(int, int, int, int, double, double, double, double, double &, double &); + void direct(Param *, Param *, int, int, int, double, double, double, double, double, double, + double, double, double &, double &, int, int); + void field(Param *, Param *, double, double, double, double &, double &); int heaviside(double); double switching(double); double switching_d(double); @@ -202,50 +190,43 @@ class PairComb3 : public Pair { // radical terms double rad_init(double, Param *, int, double &, double); - void rad_calc(double, Param *, Param *, double, double, int, - int, double, double); - void rad_int(int , double, double, double, int, int, int, - double &, double &, double &, double &); - void rad_forceik(Param *, double, double *, double, double); - void rad_force(Param *, double, double *, double); + void rad_calc(double, Param *, Param *, double, double, int, int, double, double); + void rad_int(int, double, double, double, int, int, int, double &, double &, double &, double &); + void rad_forceik(Param *, double, double *, double, double); + void rad_force(Param *, double, double *, double); // torsion terms - double bbtor1(int, Param *, Param *, double, double, double, - double *, double *, double *, double); //modified by TAO - void tor_calc(double, Param *, Param *, double, double, int, - int, double, double); - void tor_int(int , double, double, double, int, int, int, - double &, double &, double &, double &); - void tor_force(int, Param *, Param *, double, double, double, - double, double *, double *, double *); //modified by TAO + double bbtor1(int, Param *, Param *, double, double, double, double *, double *, double *, + double); //modified by TAO + void tor_calc(double, Param *, Param *, double, double, int, int, double, double); + void tor_int(int, double, double, double, int, int, int, double &, double &, double &, double &); + void tor_force(int, Param *, Param *, double, double, double, double, double *, double *, + double *); //modified by TAO // charge force terms double qfo_self(Param *, double); - void qfo_short(Param *, Param *, double, double, double, - double &, double &, int, int, int); - void qfo_direct(Param *, Param *, int, int, int, double, - double, double, double, double, double &, double &, - double, double, int, int); - void qfo_field(Param *, Param *,double,double ,double ,double &, double &); - void qfo_dipole(double, int, int, int, int, double, double *, double, - double, double, double &, double &, int, int); + void qfo_short(Param *, Param *, double, double, double, double &, double &, int, int, int); + void qfo_direct(Param *, Param *, int, int, int, double, double, double, double, double, double &, + double &, double, double, int, int); + void qfo_field(Param *, Param *, double, double, double, double &, double &); + void qfo_dipole(double, int, int, int, int, double, double *, double, double, double, double &, + double &, int, int); void qsolve(double *); // dipole - polarization terms double dipole_self(Param *, int); - void dipole_init(Param *, Param *, double, double *, double, - int, int, int, double, double, double, double, double, int , int); - void dipole_calc(Param *, Param *, double, double, double, double, double, - int, int, int, double, double, double, double, double, int , int, - double &, double &, double *); + void dipole_init(Param *, Param *, double, double *, double, int, int, int, double, double, + double, double, double, int, int); + void dipole_calc(Param *, Param *, double, double, double, double, double, int, int, int, double, + double, double, double, double, int, int, double &, double &, double *); // communication functions int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); - int pack_forward_comm(int , int *, double *, int, int *); - void unpack_forward_comm(int , int , double *); - }; -} + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); +}; +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index d38aba85c5..d67322dc98 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -24,10 +24,9 @@ PairStyle(eam,PairEAM); namespace LAMMPS_NS { - class PairEAM : public Pair { public: - friend class FixSemiGrandCanonicalMC; // Alex Stukowski option + friend class FixSemiGrandCanonicalMC; // Alex Stukowski option // public variables so USER-ATC package can access them @@ -35,15 +34,15 @@ class PairEAM : public Pair { // potentials as array data - int nrho,nr; - int nfrho,nrhor,nz2r; - double **frho,**rhor,**z2r; - int *type2frho,**type2rhor,**type2z2r; + int nrho, nr; + int nfrho, nrhor, nz2r; + double **frho, **rhor, **z2r; + int *type2frho, **type2rhor, **type2z2r; // potentials in spline form used for force computation - double dr,rdr,drho,rdrho,rhomax,rhomin; - double ***rhor_spline,***frho_spline,***z2r_spline; + double dr, rdr, drho, rdrho, rhomax, rhomin; + double ***rhor_spline, ***frho_spline, ***z2r_spline; PairEAM(class LAMMPS *); virtual ~PairEAM(); @@ -63,42 +62,42 @@ class PairEAM : public Pair { void swap_eam(double *, double **); protected: - int nmax; // allocated size of per-atom arrays + int nmax; // allocated size of per-atom arrays double cutforcesq; double **scale; - bigint embedstep; // timestep, the embedding term was computed + bigint embedstep; // timestep, the embedding term was computed // per-atom arrays - double *rho,*fp; + double *rho, *fp; int *numforce; // potentials as file data struct Funcfl { char *file; - int nrho,nr; - double drho,dr,cut,mass; - double *frho,*rhor,*zr; + int nrho, nr; + double drho, dr, cut, mass; + double *frho, *rhor, *zr; }; Funcfl *funcfl; int nfuncfl; struct Setfl { char **elements; - int nelements,nrho,nr; - double drho,dr,cut; + int nelements, nrho, nr; + double drho, dr, cut; double *mass; - double **frho,**rhor,***z2r; + double **frho, **rhor, ***z2r; }; Setfl *setfl; struct Fs { char **elements; - int nelements,nrho,nr; - double drho,dr,cut; + int nelements, nrho, nr; + double drho, dr, cut; double *mass; - double **frho,***rhor,***z2r; + double **frho, ***rhor, ***z2r; }; Fs *fs; @@ -110,7 +109,7 @@ class PairEAM : public Pair { virtual void file2array(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_eam_alloy.h b/src/MANYBODY/pair_eam_alloy.h index bb271972fb..e68570ad61 100644 --- a/src/MANYBODY/pair_eam_alloy.h +++ b/src/MANYBODY/pair_eam_alloy.h @@ -37,7 +37,7 @@ class PairEAMAlloy : virtual public PairEAM { void file2array(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_eam_cd.h b/src/MANYBODY/pair_eam_cd.h index 1d99641a48..7691cc4282 100644 --- a/src/MANYBODY/pair_eam_cd.h +++ b/src/MANYBODY/pair_eam_cd.h @@ -25,11 +25,10 @@ PairStyle(eam/cd/old,PairEAMCD_TwoSite); namespace LAMMPS_NS { -class PairEAMCD : public PairEAMAlloy -{ -public: +class PairEAMCD : public PairEAMAlloy { + public: /// Constructor. - PairEAMCD(class LAMMPS*, int cdeamVersion); + PairEAMCD(class LAMMPS *, int cdeamVersion); /// Destructor. virtual ~PairEAMCD(); @@ -52,26 +51,24 @@ public: void *extract(const char *, int &) { return nullptr; } /// Parses the coefficients of the h polynomial from the end of the EAM file. - void read_h_coeff(char* filename); + void read_h_coeff(char *filename); public: // The public interface exposed by this potential class. // Evaluates the h(x) polynomial for a given local concentration x. - inline double evalH(double x) const { + inline double evalH(double x) const + { double v = 0.0; - for (int i = nhcoeff-1; i >= 1; i--) { - v = (v + hcoeff[i]) * x; - } + for (int i = nhcoeff - 1; i >= 1; i--) { v = (v + hcoeff[i]) * x; } return v + hcoeff[0]; }; // Calculates the derivative of the h(x) polynomial. - inline double evalHprime(double x) const { + inline double evalHprime(double x) const + { double v = 0.0; - for (int i = nhcoeff-1; i >= 2; i--) { - v = (v + (double)i * hcoeff[i]) * x; - } + for (int i = nhcoeff - 1; i >= 2; i--) { v = (v + (double) i * hcoeff[i]) * x; } return v + hcoeff[1]; }; @@ -107,7 +104,6 @@ public: int speciesB; protected: - // Evaluation functions: // This structure specifies an entry in one of the EAM spline tables @@ -118,81 +114,93 @@ public: } EAMTableIndex; // Converts a radius value to an index value to be used in a spline table lookup. - inline EAMTableIndex radiusToTableIndex(double r) const { + inline EAMTableIndex radiusToTableIndex(double r) const + { EAMTableIndex index; - index.p = r*rdr + 1.0; + index.p = r * rdr + 1.0; index.m = static_cast(index.p); - index.m = index.m <= (nr-1) ? index.m : (nr-1); + index.m = index.m <= (nr - 1) ? index.m : (nr - 1); index.p -= index.m; index.p = index.p <= 1.0 ? index.p : 1.0; return index; }; // Converts a density value to an index value to be used in a spline table lookup. - inline EAMTableIndex rhoToTableIndex(double rho) const { + inline EAMTableIndex rhoToTableIndex(double rho) const + { EAMTableIndex index; - index.p = rho*rdrho + 1.0; + index.p = rho * rdrho + 1.0; index.m = static_cast(index.p); - index.m = index.m <= (nrho-1) ? index.m : (nrho-1); + index.m = index.m <= (nrho - 1) ? index.m : (nrho - 1); index.p -= index.m; index.p = index.p <= 1.0 ? index.p : 1.0; return index; }; // Computes the derivative of rho(r) - inline double RhoPrimeOfR(const EAMTableIndex& index, int itype, int jtype) const { - const double* coeff = rhor_spline[type2rhor[itype][jtype]][index.m]; - return (coeff[0]*index.p + coeff[1])*index.p + coeff[2]; + inline double RhoPrimeOfR(const EAMTableIndex &index, int itype, int jtype) const + { + const double *coeff = rhor_spline[type2rhor[itype][jtype]][index.m]; + return (coeff[0] * index.p + coeff[1]) * index.p + coeff[2]; }; // Computes rho(r) - inline double RhoOfR(const EAMTableIndex& index, int itype, int jtype) const { - const double* coeff = rhor_spline[type2rhor[itype][jtype]][index.m]; - return ((coeff[3]*index.p + coeff[4])*index.p + coeff[5])*index.p + coeff[6]; + inline double RhoOfR(const EAMTableIndex &index, int itype, int jtype) const + { + const double *coeff = rhor_spline[type2rhor[itype][jtype]][index.m]; + return ((coeff[3] * index.p + coeff[4]) * index.p + coeff[5]) * index.p + coeff[6]; }; // Computes the derivative of F(rho) - inline double FPrimeOfRho(const EAMTableIndex& index, int itype) const { - const double* coeff = frho_spline[type2frho[itype]][index.m]; - return (coeff[0]*index.p + coeff[1])*index.p + coeff[2]; + inline double FPrimeOfRho(const EAMTableIndex &index, int itype) const + { + const double *coeff = frho_spline[type2frho[itype]][index.m]; + return (coeff[0] * index.p + coeff[1]) * index.p + coeff[2]; }; // Computes F(rho) - inline double FofRho(const EAMTableIndex& index, int itype) const { - const double* coeff = frho_spline[type2frho[itype]][index.m]; - return ((coeff[3]*index.p + coeff[4])*index.p + coeff[5])*index.p + coeff[6]; + inline double FofRho(const EAMTableIndex &index, int itype) const + { + const double *coeff = frho_spline[type2frho[itype]][index.m]; + return ((coeff[3] * index.p + coeff[4]) * index.p + coeff[5]) * index.p + coeff[6]; }; // Computes the derivative of z2(r) - inline double Z2PrimeOfR(const EAMTableIndex& index, int itype, int jtype) const { - const double* coeff = z2r_spline[type2z2r[itype][jtype]][index.m]; - return (coeff[0]*index.p + coeff[1])*index.p + coeff[2]; + inline double Z2PrimeOfR(const EAMTableIndex &index, int itype, int jtype) const + { + const double *coeff = z2r_spline[type2z2r[itype][jtype]][index.m]; + return (coeff[0] * index.p + coeff[1]) * index.p + coeff[2]; }; // Computes z2(r) - inline double Z2OfR(const EAMTableIndex& index, int itype, int jtype) const { - const double* coeff = z2r_spline[type2z2r[itype][jtype]][index.m]; - return ((coeff[3]*index.p + coeff[4])*index.p + coeff[5])*index.p + coeff[6]; + inline double Z2OfR(const EAMTableIndex &index, int itype, int jtype) const + { + const double *coeff = z2r_spline[type2z2r[itype][jtype]][index.m]; + return ((coeff[3] * index.p + coeff[4]) * index.p + coeff[5]) * index.p + coeff[6]; }; // Computes pair potential V_ij(r). - inline double PhiOfR(const EAMTableIndex& index, int itype, int jtype, const double oneOverR) const { + inline double PhiOfR(const EAMTableIndex &index, int itype, int jtype, + const double oneOverR) const + { // phi = pair potential energy // z2 = phi * r - const double* coeff = z2r_spline[type2z2r[itype][jtype]][index.m]; - const double z2 = ((coeff[3]*index.p + coeff[4])*index.p + coeff[5])*index.p + coeff[6]; + const double *coeff = z2r_spline[type2z2r[itype][jtype]][index.m]; + const double z2 = ((coeff[3] * index.p + coeff[4]) * index.p + coeff[5]) * index.p + coeff[6]; return z2 * oneOverR; }; // Computes pair potential V_ij(r) and its derivative. - inline double PhiOfR(const EAMTableIndex& index, int itype, int jtype, const double oneOverR, double& phid) const { + inline double PhiOfR(const EAMTableIndex &index, int itype, int jtype, const double oneOverR, + double &phid) const + { // phi = pair potential energy // phip = phi' // z2 = phi * r // z2p = (phi * r)' = (phi' r) + phi - const double* coeff = z2r_spline[type2z2r[itype][jtype]][index.m]; - const double z2p = (coeff[0]*index.p + coeff[1])*index.p + coeff[2]; - const double z2 = ((coeff[3]*index.p + coeff[4])*index.p + coeff[5])*index.p + coeff[6]; + const double *coeff = z2r_spline[type2z2r[itype][jtype]][index.m]; + const double z2p = (coeff[0] * index.p + coeff[1]) * index.p + coeff[2]; + const double z2 = ((coeff[3] * index.p + coeff[4]) * index.p + coeff[5]) * index.p + coeff[6]; const double phi = z2 * oneOverR; phid = z2p * oneOverR - phi * oneOverR; return phi; @@ -201,7 +209,7 @@ public: // Parameters // h() polynomial function coefficients - double* hcoeff; + double *hcoeff; // The number of coefficients in the polynomial. int nhcoeff; @@ -211,22 +219,20 @@ public: }; /// The one-site concentration formulation of CD-EAM. - class PairEAMCD_OneSite : public PairEAMCD - { - public: - /// Constructor. - PairEAMCD_OneSite(class LAMMPS* lmp) : PairEAM(lmp), PairEAMCD(lmp, 1) {} - }; +class PairEAMCD_OneSite : public PairEAMCD { + public: + /// Constructor. + PairEAMCD_OneSite(class LAMMPS *lmp) : PairEAM(lmp), PairEAMCD(lmp, 1) {} +}; - /// The two-site concentration formulation of CD-EAM. - class PairEAMCD_TwoSite : public PairEAMCD - { - public: - /// Constructor. - PairEAMCD_TwoSite(class LAMMPS* lmp) : PairEAM(lmp), PairEAMCD(lmp, 2) {} - }; +/// The two-site concentration formulation of CD-EAM. +class PairEAMCD_TwoSite : public PairEAMCD { + public: + /// Constructor. + PairEAMCD_TwoSite(class LAMMPS *lmp) : PairEAM(lmp), PairEAMCD(lmp, 2) {} +}; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_eam_fs.h b/src/MANYBODY/pair_eam_fs.h index 3494eaa1b1..894893d55c 100644 --- a/src/MANYBODY/pair_eam_fs.h +++ b/src/MANYBODY/pair_eam_fs.h @@ -38,7 +38,7 @@ class PairEAMFS : virtual public PairEAM { int he_flag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_eam_he.h b/src/MANYBODY/pair_eam_he.h index 7a18a65ea7..188d48a38f 100644 --- a/src/MANYBODY/pair_eam_he.h +++ b/src/MANYBODY/pair_eam_he.h @@ -33,7 +33,7 @@ class PairEAMHE : public PairEAMFS { void compute(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index af13fff74c..922aa12b7d 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -44,22 +44,21 @@ class PairEIM : public Pair { double memory_usage(); struct Setfl { - double division,rbig,rsmall; + double division, rbig, rsmall; int nr; - int *ielement,*tp; - double *mass,*negativity,*ra,*ri,*Ec,*q0; - double *rcutphiA,*rcutphiR,*Eb,*r0,*alpha,*beta, - *rcutq,*Asigma,*rq,*rcutsigma,*Ac,*zeta, - *rs; - double dr,cut; - double ***Fij,***Gij,***phiij; + int *ielement, *tp; + double *mass, *negativity, *ra, *ri, *Ec, *q0; + double *rcutphiA, *rcutphiR, *Eb, *r0, *alpha, *beta, *rcutq, *Asigma, *rq, *rcutsigma, *Ac, + *zeta, *rs; + double dr, cut; + double ***Fij, ***Gij, ***phiij; double **cuts; }; protected: - double **cutforcesq,cutmax; + double **cutforcesq, cutmax; int nmax; - double *rho,*fp; + double *rho, *fp; int rhofp; Setfl *setfl; @@ -67,15 +66,15 @@ class PairEIM : public Pair { // potentials as array data int nr; - int nFij,nGij,nphiij; - double **Fij,**Gij,**phiij; - int **type2Fij,**type2Gij,**type2phiij; + int nFij, nGij, nphiij; + double **Fij, **Gij, **phiij; + int **type2Fij, **type2Gij, **type2phiij; // potentials in spline form used for force computation - double dr,rdr; - double *negativity,*q0; - double ***Fij_spline,***Gij_spline,***phiij_spline; + double dr, rdr; + double *negativity, *q0; + double ***Fij_spline, ***Gij_spline, ***phiij_spline; void allocate(); void array2spline(); @@ -99,19 +98,17 @@ class EIMPotentialFileReader : protected Pointers { void parse(FILE *fp); char *next_line(FILE *fp); - std::pair get_pair(const std::string &a, - const std::string &b); + std::pair get_pair(const std::string &a, const std::string &b); -public: - EIMPotentialFileReader(class LAMMPS* lmp, const std::string &filename, - const int auto_convert=0); + public: + EIMPotentialFileReader(class LAMMPS *lmp, const std::string &filename, + const int auto_convert = 0); void get_global(PairEIM::Setfl *setfl); void get_element(PairEIM::Setfl *setfl, int i, const std::string &name); - void get_pair(PairEIM::Setfl *setfl, int ij, - const std::string &elemA, const std::string &elemB); + void get_pair(PairEIM::Setfl *setfl, int ij, const std::string &elemA, const std::string &elemB); -private: + private: // potential parameters double division; double rbig; @@ -145,10 +142,10 @@ private: }; std::map elements; - std::map, PairData> pairs; + std::map, PairData> pairs; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h index bca785b230..00f89ba1a6 100644 --- a/src/MANYBODY/pair_gw.h +++ b/src/MANYBODY/pair_gw.h @@ -38,31 +38,30 @@ class PairGW : public Pair { protected: struct Param { - double lam1,lam2,lam3; - double c,d,h; - double gamma,powerm; - double powern,beta; - double biga,bigb,bigd,bigr; - double cut,cutsq; - double c1,c2,c3,c4; - int ielement,jelement,kelement; + double lam1, lam2, lam3; + double c, d, h; + double gamma, powerm; + double powern, beta; + double biga, bigb, bigd, bigr; + double cut, cutsq; + double c1, c2, c3, c4; + int ielement, jelement, kelement; int powermint; - double Z_i,Z_j; - double ZBLcut,ZBLexpscale; + double Z_i, Z_j; + double ZBLcut, ZBLexpscale; }; - Param *params; // parameter set for an I-J-K interaction - double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction + double cutmax; // max cutoff for all elements - int **pages; // neighbor list pages - int maxlocal; // size of numneigh, firstneigh arrays - int maxpage; // # of pages currently allocated - int pgsize; // size of neighbor page - int oneatom; // max # of neighbors for one atom + int **pages; // neighbor list pages + int maxlocal; // size of numneigh, firstneigh arrays + int maxpage; // # of pages currently allocated + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom - - int *GW_numneigh; // # of pair neighbors for each atom - int **GW_firstneigh; // ptr to 1st neighbor of each atom + int *GW_numneigh; // # of pair neighbors for each atom + int **GW_firstneigh; // ptr to 1st neighbor of each atom void GW_neigh(); void add_pages(int howmany = 1); @@ -72,10 +71,9 @@ class PairGW : public Pair { void setup_params(); virtual void repulsive(Param *, double, double &, int, double &); double zeta(Param *, double, double, double *, double *); - virtual void force_zeta(Param *, double, double, double &, - double &, int, double &); - void attractive(Param *, double, double, double, double *, double *, - double *, double *, double *); + virtual void force_zeta(Param *, double, double, double &, double &, int, double &); + void attractive(Param *, double, double, double, double *, double *, double *, double *, + double *); double gw_fc(double, Param *); double gw_fc_d(double, Param *); @@ -84,36 +82,35 @@ class PairGW : public Pair { double gw_bij(double, Param *); double gw_bij_d(double, Param *); - void gw_zetaterm_d(double, double *, double, double *, double, - double *, double *, double *, Param *); - void costheta_d(double *, double, double *, double, - double *, double *, double *); + void gw_zetaterm_d(double, double *, double, double *, double, double *, double *, double *, + Param *); + void costheta_d(double *, double, double *, double, double *, double *, double *); // inlined functions for efficiency - inline double gw_gijk(const double costheta, - const Param * const param) const { + inline double gw_gijk(const double costheta, const Param *const param) const + { const double gw_c = param->c * param->c; const double gw_d = param->d * param->d; const double hcth = param->h - costheta; - //printf("gw_gijk: gw_c=%f gw_d=%f hcth=%f=%f-%f\n", gw_c, gw_d, hcth, param->h, costheta); + //printf("gw_gijk: gw_c=%f gw_d=%f hcth=%f=%f-%f\n", gw_c, gw_d, hcth, param->h, costheta); - return param->gamma*(1.0 + gw_c/gw_d - gw_c / (gw_d + hcth*hcth)); + return param->gamma * (1.0 + gw_c / gw_d - gw_c / (gw_d + hcth * hcth)); } - inline double gw_gijk_d(const double costheta, - const Param * const param) const { + inline double gw_gijk_d(const double costheta, const Param *const param) const + { const double gw_c = param->c * param->c; const double gw_d = param->d * param->d; const double hcth = param->h - costheta; const double numerator = -2.0 * gw_c * hcth; - const double denominator = 1.0/(gw_d + hcth*hcth); - return param->gamma*numerator*denominator*denominator; + const double denominator = 1.0 / (gw_d + hcth * hcth); + return param->gamma * numerator * denominator * denominator; } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_gw_zbl.h b/src/MANYBODY/pair_gw_zbl.h index dd109bcfc7..6775eca1fb 100644 --- a/src/MANYBODY/pair_gw_zbl.h +++ b/src/MANYBODY/pair_gw_zbl.h @@ -32,9 +32,9 @@ class PairGWZBL : public PairGW { static constexpr int NPARAMS_PER_LINE = 21; private: - double global_a_0; // Bohr radius for Coulomb repulsion - double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion - double global_e; // proton charge (negative of electron charge) + double global_a_0; // Bohr radius for Coulomb repulsion + double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion + double global_e; // proton charge (negative of electron charge) void read_file(char *); void repulsive(Param *, double, double &, int, double &); @@ -46,7 +46,7 @@ class PairGWZBL : public PairGW { double F_fermi_d(double, Param *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h index b9e760d9ce..fb6763b87d 100644 --- a/src/MANYBODY/pair_lcbop.h +++ b/src/MANYBODY/pair_lcbop.h @@ -20,9 +20,9 @@ PairStyle(lcbop,PairLCBOP); #ifndef LMP_PAIR_LCBOP_H #define LMP_PAIR_LCBOP_H +#include "math_const.h" #include "pair.h" #include -#include "math_const.h" namespace LAMMPS_NS { @@ -38,67 +38,55 @@ class PairLCBOP : public Pair { double memory_usage(); protected: - int **pages; // neighbor list pages + int **pages; // neighbor list pages - double cutLR; // LR cutoff + double cutLR; // LR cutoff - double cutLRsq; // LR cutoff squared - double cut3rebo; // maximum distance for 3rd SR neigh + double cutLRsq; // LR cutoff squared + double cut3rebo; // maximum distance for 3rd SR neigh - int maxlocal; // size of numneigh, firstneigh arrays - int maxpage; // # of pages currently allocated - int pgsize; // size of neighbor page - int oneatom; // max # of neighbors for one atom - MyPage *ipage; // neighbor list pages - int *SR_numneigh; // # of pair neighbors for each atom - int **SR_firstneigh; // ptr to 1st neighbor of each atom + int maxlocal; // size of numneigh, firstneigh arrays + int maxpage; // # of pages currently allocated + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + MyPage *ipage; // neighbor list pages + int *SR_numneigh; // # of pair neighbors for each atom + int **SR_firstneigh; // ptr to 1st neighbor of each atom - double *N; // sum of cutoff fns ( f_C ) with SR neighs - double *M; // sum_j f_C_ij*F(N_j - f_C_ij) + double *N; // sum of cutoff fns ( f_C ) with SR neighs + double *M; // sum_j f_C_ij*F(N_j - f_C_ij) - double - r_1, r_2, gamma_1, A, B_1, B_2, alpha, beta_1, beta_2, - d, C_1, C_4, C_6, L, kappa, R_0, R_1, - r_0, r_1_LR, r_2_LR, - v_1, v_2, eps_1, eps_2, lambda_1, lambda_2, eps, delta; + double r_1, r_2, gamma_1, A, B_1, B_2, alpha, beta_1, beta_2, d, C_1, C_4, C_6, L, kappa, R_0, + R_1, r_0, r_1_LR, r_2_LR, v_1, v_2, eps_1, eps_2, lambda_1, lambda_2, eps, delta; double r_2_sq; // splines coefficients struct TF_conj_field { - double - f_00, - f_01, - f_10, - f_11, - f_x_00, - f_x_01, - f_x_10, - f_x_11, - f_y_00, - f_y_01, - f_y_10, - f_y_11; + double f_00, f_01, f_10, f_11, f_x_00, f_x_01, f_x_10, f_x_11, f_y_00, f_y_01, f_y_10, f_y_11; } F_conj_field[3][3][2]; - double F_conj_data[4][4][2][3]; // temporary data from file - double gX[6]; // x coordinates for described points[# of points]; - double gC[5+1][6-1]; // coefficients for each period between described points [degree of polynomial+1][# of points-1] + double F_conj_data[4][4][2][3]; // temporary data from file + double gX[6]; // x coordinates for described points[# of points]; + double gC + [5 + 1] + [6 - + 1]; // coefficients for each period between described points [degree of polynomial+1][# of points-1] void SR_neigh(); void FSR(int, int); void FLR(int, int); - void FNij( int, int, double, double**, int ); - void FMij( int, int, double, double**, int ); - double bondorder( int, int, double*, double, double, double**, int ); - double b ( int, int, double*, double, double, double**, int ); + void FNij(int, int, double, double **, int); + void FMij(int, int, double, double **, int); + double bondorder(int, int, double *, double, double, double **, int); + double b(int, int, double *, double, double, double **, int); - double gSpline( double, double* ); - double hSpline( double, double* ); - void g_decompose_x( double, size_t*, double* ); - double F_conj( double, double, double, double*, double*, double* ); + double gSpline(double, double *); + double hSpline(double, double *); + void g_decompose_x(double, size_t *, double *); + double F_conj(double, double, double, double *, double *, double *); - void read_file( char * ); + void read_file(char *); void spline_init(); @@ -115,10 +103,11 @@ class PairLCBOP : public Pair { no side effects ------------------------------------------------------------------------- */ - inline double f_c(double Xij, double Xmin, double Xmax, double *dX) const { + inline double f_c(double Xij, double Xmin, double Xmax, double *dX) const + { double cutoff; - double t = (Xij-Xmin) / (Xmax-Xmin); + double t = (Xij - Xmin) / (Xmax - Xmin); if (t <= 0.0) { cutoff = 1.0; *dX = 0.0; @@ -126,9 +115,9 @@ class PairLCBOP : public Pair { cutoff = 0.0; *dX = 0.0; } else { - double z = t*t*t-1; - cutoff = exp( gamma_1*t*t*t/z ); - *dX = cutoff * (-3*gamma_1*t*t)/z/z / (Xmax-Xmin); + double z = t * t * t - 1; + cutoff = exp(gamma_1 * t * t * t / z); + *dX = cutoff * (-3 * gamma_1 * t * t) / z / z / (Xmax - Xmin); } return cutoff; }; @@ -139,10 +128,11 @@ class PairLCBOP : public Pair { no side effects ------------------------------------------------------------------------- */ - inline double f_c_LR(double Xij, double Xmin, double Xmax, double *dX) const { + inline double f_c_LR(double Xij, double Xmin, double Xmax, double *dX) const + { double cutoff; - double t = (Xij-Xmin) / (Xmax-Xmin); + double t = (Xij - Xmin) / (Xmax - Xmin); if (t <= 0.0) { cutoff = 1.0; //dX = 0.0; this way the derivative is inherited from previous cut off function call @@ -150,15 +140,14 @@ class PairLCBOP : public Pair { cutoff = 0.0; *dX = 0.0; } else { - cutoff = ( 1.0+cos(MathConst::MY_PI*t) )/2.0; - *dX = -MathConst::MY_PI*sin(MathConst::MY_PI*t)/2/(Xmax-Xmin); + cutoff = (1.0 + cos(MathConst::MY_PI * t)) / 2.0; + *dX = -MathConst::MY_PI * sin(MathConst::MY_PI * t) / 2 / (Xmax - Xmin); } return cutoff; }; - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index 70e317115d..c0b8dca9dc 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -39,22 +39,22 @@ class PairNb3bHarmonic : public Pair { protected: struct Param { double k_theta, theta0, cutoff; - double cut,cutsq; - int ielement,jelement,kelement; + double cut, cutsq; + int ielement, jelement, kelement; }; - double cutmax; // max cutoff for all elements - Param *params; // parameter set for an I-J-K interaction + double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction void allocate(); void read_file(char *); void setup_params(); void twobody(Param *, double, double &, int, double &); - void threebody(Param *, Param *, Param *, double, double, double *, double *, - double *, double *, int, double &); + void threebody(Param *, Param *, Param *, double, double, double *, double *, double *, double *, + int, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index a60a002981..f492ac4b94 100644 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -23,12 +23,11 @@ PairStyle(polymorphic,PairPolymorphic); #include "pair.h" namespace LAMMPS_NS { - // forward declaration - class TabularFunction; +// forward declaration +class TabularFunction; class PairPolymorphic : public Pair { public: - PairPolymorphic(class LAMMPS *); virtual ~PairPolymorphic(); virtual void compute(int, int); @@ -38,7 +37,6 @@ class PairPolymorphic : public Pair { double init_one(int, int); protected: - struct PairParameters { double cut; double cutsq; @@ -60,21 +58,21 @@ class PairPolymorphic : public Pair { double epsilon; int eta; - int nx,nr,ng; // table sizes + int nx, nr, ng; // table sizes double maxX; // parameter sets - PairParameters * pairParameters; // for I-J interaction - TripletParameters * tripletParameters; // for I-J-K interaction + PairParameters *pairParameters; // for I-J interaction + TripletParameters *tripletParameters; // for I-J-K interaction - int neighsize,numneighV,numneighW,numneighW1; - int *firstneighV,*firstneighW,*firstneighW1; - double *delxV,*delyV,*delzV,*drV; - double *delxW,*delyW,*delzW,*drW; + int neighsize, numneighV, numneighW, numneighW1; + int *firstneighV, *firstneighW, *firstneighW1; + double *delxV, *delyV, *delzV, *drV; + double *delxW, *delyW, *delzW, *drW; - double cutmax; // max cutoff for all elements + double cutmax; // max cutoff for all elements double cutmaxsq; - int npair,ntriple; + int npair, ntriple; int *match; void allocate(); @@ -84,17 +82,14 @@ class PairPolymorphic : public Pair { #if defined(LMP_POLYMORPHIC_WRITE_TABLES) void write_tables(int); #endif - void attractive(PairParameters *, PairParameters *, TripletParameters *, - double, double, double, double *, double *, double *, - double *, double *); + void attractive(PairParameters *, PairParameters *, TripletParameters *, double, double, double, + double *, double *, double *, double *, double *); - void ters_zetaterm_d(double, double *, double, double *, double, double *, - double *, double *, PairParameters *, PairParameters *, - TripletParameters *); - void costheta_d(double *, double, double *, double, - double *, double *, double *); + void ters_zetaterm_d(double, double *, double, double *, double, double *, double *, double *, + PairParameters *, PairParameters *, TripletParameters *); + void costheta_d(double *, double, double *, double, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h index 89896a9a24..df15bff9bd 100644 --- a/src/MANYBODY/pair_rebo.h +++ b/src/MANYBODY/pair_rebo.h @@ -31,7 +31,7 @@ class PairREBO : public PairAIREBO { void spline_init(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index cf3f9ae86a..259c059e26 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -37,32 +37,32 @@ class PairSW : public Pair { static constexpr int NPARAMS_PER_LINE = 14; struct Param { - double epsilon,sigma; - double littlea,lambda,gamma,costheta; - double biga,bigb; - double powerp,powerq; + double epsilon, sigma; + double littlea, lambda, gamma, costheta; + double biga, bigb; + double powerp, powerq; double tol; - double cut,cutsq; - double sigma_gamma,lambda_epsilon,lambda_epsilon2; - double c1,c2,c3,c4,c5,c6; - int ielement,jelement,kelement; + double cut, cutsq; + double sigma_gamma, lambda_epsilon, lambda_epsilon2; + double c1, c2, c3, c4, c5, c6; + int ielement, jelement, kelement; }; protected: - double cutmax; // max cutoff for all elements - Param *params; // parameter set for an I-J-K interaction - int maxshort; // size of short neighbor list array - int *neighshort; // short neighbor list array + double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction + int maxshort; // size of short neighbor list array + int *neighshort; // short neighbor list array virtual void allocate(); void read_file(char *); virtual void setup_params(); void twobody(Param *, double, double &, int, double &); - void threebody(Param *, Param *, Param *, double, double, double *, double *, - double *, double *, int, double &); + void threebody(Param *, Param *, Param *, double, double, double *, double *, double *, double *, + int, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index 7244f7ed61..a49c2c3535 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -34,47 +34,44 @@ class PairTersoff : public Pair { virtual void init_style(); double init_one(int, int); - template - void eval(); + template void eval(); static constexpr int NPARAMS_PER_LINE = 17; protected: - struct Param { - double lam1,lam2,lam3; - double c,d,h; - double gamma,powerm; - double powern,beta; - double biga,bigb,bigd,bigr; - double cut,cutsq; - double c1,c2,c3,c4; - int ielement,jelement,kelement; + double lam1, lam2, lam3; + double c, d, h; + double gamma, powerm; + double powern, beta; + double biga, bigb, bigd, bigr; + double cut, cutsq; + double c1, c2, c3, c4; + int ielement, jelement, kelement; int powermint; - double Z_i,Z_j; // added for TersoffZBL - double ZBLcut,ZBLexpscale; - double c5,ca1,ca4; // added for TersoffMOD + double Z_i, Z_j; // added for TersoffZBL + double ZBLcut, ZBLexpscale; + double c5, ca1, ca4; // added for TersoffMOD double powern_del; - double c0; // added for TersoffMODC + double c0; // added for TersoffMODC }; - Param *params; // parameter set for an I-J-K interaction - double cutmax; // max cutoff for all elements - int maxshort; // size of short neighbor list array - int *neighshort; // short neighbor list array + Param *params; // parameter set for an I-J-K interaction + double cutmax; // max cutoff for all elements + int maxshort; // size of short neighbor list array + int *neighshort; // short neighbor list array - int shift_flag; // flag to turn on/off shift - double shift; // negative change in equilibrium bond length + int shift_flag; // flag to turn on/off shift + double shift; // negative change in equilibrium bond length virtual void allocate(); virtual void read_file(char *); virtual void setup_params(); virtual void repulsive(Param *, double, double &, int, double &); virtual double zeta(Param *, double, double, double *, double *); - virtual void force_zeta(Param *, double, double, double &, - double &, int, double &); - void attractive(Param *, double, double, double, double *, double *, - double *, double *, double *); + virtual void force_zeta(Param *, double, double, double &, double &, int, double &); + void attractive(Param *, double, double, double, double *, double *, double *, double *, + double *); virtual double ters_fc(double, Param *); virtual double ters_fc_d(double, Param *); @@ -83,35 +80,33 @@ class PairTersoff : public Pair { virtual double ters_bij(double, Param *); virtual double ters_bij_d(double, Param *); - virtual void ters_zetaterm_d(double, double *, double, double, - double *, double, double, - double *, double *, double *, Param *); - void costheta_d(double *, double, double *, double, - double *, double *, double *); + virtual void ters_zetaterm_d(double, double *, double, double, double *, double, double, double *, + double *, double *, Param *); + void costheta_d(double *, double, double *, double, double *, double *, double *); // inlined functions for efficiency - inline double ters_gijk(const double costheta, - const Param * const param) const { + inline double ters_gijk(const double costheta, const Param *const param) const + { const double ters_c = param->c * param->c; const double ters_d = param->d * param->d; const double hcth = param->h - costheta; - return param->gamma*(1.0 + ters_c/ters_d - ters_c / (ters_d + hcth*hcth)); + return param->gamma * (1.0 + ters_c / ters_d - ters_c / (ters_d + hcth * hcth)); } - inline double ters_gijk_d(const double costheta, - const Param * const param) const { + inline double ters_gijk_d(const double costheta, const Param *const param) const + { const double ters_c = param->c * param->c; const double ters_d = param->d * param->d; const double hcth = param->h - costheta; const double numerator = -2.0 * ters_c * hcth; - const double denominator = 1.0/(ters_d + hcth*hcth); - return param->gamma*numerator*denominator*denominator; + const double denominator = 1.0 / (ters_d + hcth * hcth); + return param->gamma * numerator * denominator * denominator; } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index 56a5e95477..224b22852b 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -41,43 +41,42 @@ class PairTersoffMOD : public PairTersoff { double ters_fc_d(double, Param *); double ters_bij(double, Param *); double ters_bij_d(double, Param *); - void ters_zetaterm_d(double, double *, double, double, - double *, double, double, - double *, double *, double *, Param *); + void ters_zetaterm_d(double, double *, double, double, double *, double, double, double *, + double *, double *, Param *); // inlined functions for efficiency // these replace but do not override versions in PairTersoff // since overriding virtual inlined functions is best avoided - inline double ters_gijk_mod(const double costheta, - const Param * const param) const { + inline double ters_gijk_mod(const double costheta, const Param *const param) const + { const double ters_c1 = param->c1; const double ters_c2 = param->c2; const double ters_c3 = param->c3; const double ters_c4 = param->c4; const double ters_c5 = param->c5; - const double tmp_h = (param->h - costheta)*(param->h - costheta); + const double tmp_h = (param->h - costheta) * (param->h - costheta); - return ters_c1 + (ters_c2*tmp_h/(ters_c3 + tmp_h)) * - (1.0 + ters_c4*exp(-ters_c5*tmp_h)); + return ters_c1 + + (ters_c2 * tmp_h / (ters_c3 + tmp_h)) * (1.0 + ters_c4 * exp(-ters_c5 * tmp_h)); } - inline double ters_gijk_d_mod(const double costheta, - const Param * const param) const { + inline double ters_gijk_d_mod(const double costheta, const Param *const param) const + { const double ters_c2 = param->c2; const double ters_c3 = param->c3; const double ters_c4 = param->c4; const double ters_c5 = param->c5; - const double tmp_h = (param->h - costheta)*(param->h - costheta); - const double g1 = (param->h - costheta)/(ters_c3 + tmp_h); - const double g2 = exp(-ters_c5*tmp_h); + const double tmp_h = (param->h - costheta) * (param->h - costheta); + const double g1 = (param->h - costheta) / (ters_c3 + tmp_h); + const double g2 = exp(-ters_c5 * tmp_h); - return -2.0*ters_c2*g1*((1 + ters_c4*g2)*(1 + g1*(costheta - param->h)) - - tmp_h*ters_c4*ters_c5*g2); + return -2.0 * ters_c2 * g1 * + ((1 + ters_c4 * g2) * (1 + g1 * (costheta - param->h)) - tmp_h * ters_c4 * ters_c5 * g2); } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h index 1bf5d64cbf..2a53a7a0d7 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.h +++ b/src/MANYBODY/pair_tersoff_mod_c.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PairTersoffMODC : public PairTersoffMOD { public: - PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {}; + PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp){}; ~PairTersoffMODC() {} static constexpr int NPARAMS_PER_LINE = 21; @@ -36,7 +36,7 @@ class PairTersoffMODC : public PairTersoffMOD { void repulsive(Param *, double, double &, int, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h index d2f41e962f..66102bc4f8 100644 --- a/src/MANYBODY/pair_tersoff_zbl.h +++ b/src/MANYBODY/pair_tersoff_zbl.h @@ -32,9 +32,9 @@ class PairTersoffZBL : public PairTersoff { static constexpr int NPARAMS_PER_LINE = 21; protected: - double global_a_0; // Bohr radius for Coulomb repulsion - double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion - double global_e; // proton charge (negative of electron charge) + double global_a_0; // Bohr radius for Coulomb repulsion + double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion + double global_e; // proton charge (negative of electron charge) void read_file(char *); void repulsive(Param *, double, double &, int, double &); @@ -46,7 +46,7 @@ class PairTersoffZBL : public PairTersoff { double F_fermi_d(double, Param *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h index 99ffec4be4..dfae5118e0 100644 --- a/src/MANYBODY/pair_vashishta.h +++ b/src/MANYBODY/pair_vashishta.h @@ -37,31 +37,32 @@ class PairVashishta : public Pair { static constexpr int NPARAMS_PER_LINE = 17; struct Param { - double bigb,gamma,r0,bigc,costheta; - double bigh,eta,zi,zj; - double lambda1,bigd,mbigd,lambda4,bigw,cut; - double lam1inv,lam4inv,zizj,heta,big2b,big6w; - double rcinv,rc2inv,rc4inv,rc6inv,rceta; - double cutsq2,cutsq; - double lam1rc,lam4rc,vrcc2,vrcc3,vrc,dvrc,c0; - int ielement,jelement,kelement; + double bigb, gamma, r0, bigc, costheta; + double bigh, eta, zi, zj; + double lambda1, bigd, mbigd, lambda4, bigw, cut; + double lam1inv, lam4inv, zizj, heta, big2b, big6w; + double rcinv, rc2inv, rc4inv, rc6inv, rceta; + double cutsq2, cutsq; + double lam1rc, lam4rc, vrcc2, vrcc3, vrc, dvrc, c0; + int ielement, jelement, kelement; }; + protected: - double cutmax; // max cutoff for all elements - Param *params; // parameter set for an I-J-K interaction - double r0max; // largest value of r0 - int maxshort; // size of short neighbor list array - int *neighshort; // short neighbor list array + double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction + double r0max; // largest value of r0 + int maxshort; // size of short neighbor list array + int *neighshort; // short neighbor list array void allocate(); void read_file(char *); virtual void setup_params(); void twobody(Param *, double, double &, int, double &); - void threebody(Param *, Param *, Param *, double, double, double *, double *, - double *, double *, int, double &); + void threebody(Param *, Param *, Param *, double, double, double *, double *, double *, double *, + int, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MANYBODY/pair_vashishta_table.h b/src/MANYBODY/pair_vashishta_table.h index 16e7de1704..8734f596fb 100644 --- a/src/MANYBODY/pair_vashishta_table.h +++ b/src/MANYBODY/pair_vashishta_table.h @@ -36,15 +36,15 @@ class PairVashishtaTable : public PairVashishta { int ntable; double deltaR2; double oneOverDeltaR2; - double ***forceTable; // table of forces per element pair - double ***potentialTable; // table of potential energies + double ***forceTable; // table of forces per element pair + double ***potentialTable; // table of potential energies void twobody_table(const Param &, double, double &, int, double &); void setup_params(); void create_tables(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h index 8617634c59..126ac9a4f9 100644 --- a/src/MC/fix_atom_swap.h +++ b/src/MC/fix_atom_swap.h @@ -47,21 +47,21 @@ class FixAtomSwap : public Fix { void restart(char *); private: - int nevery,seed; - int conserve_ke_flag; // yes = conserve ke, no = do not conserve ke - int semi_grand_flag; // yes = semi-grand canonical, no = constant composition + int nevery, seed; + int conserve_ke_flag; // yes = conserve ke, no = do not conserve ke + int semi_grand_flag; // yes = semi-grand canonical, no = constant composition int ncycles; - int niswap,njswap; // # of i,j swap atoms on all procs - int niswap_local,njswap_local; // # of swap atoms on this proc - int niswap_before,njswap_before; // # of swap atoms on procs < this proc - int nswap; // # of swap atoms on all procs - int nswap_local; // # of swap atoms on this proc - int nswap_before; // # of swap atoms on procs < this proc - int regionflag; // 0 = anywhere in box, 1 = specific region - int iregion; // swap region - char *idregion; // swap region id + int niswap, njswap; // # of i,j swap atoms on all procs + int niswap_local, njswap_local; // # of swap atoms on this proc + int niswap_before, njswap_before; // # of swap atoms on procs < this proc + int nswap; // # of swap atoms on all procs + int nswap_local; // # of swap atoms on this proc + int nswap_before; // # of swap atoms on procs < this proc + int regionflag; // 0 = anywhere in box, 1 = specific region + int iregion; // swap region + char *idregion; // swap region id - int nswaptypes,nmutypes; + int nswaptypes, nmutypes; int *type_list; double *mu; @@ -87,7 +87,7 @@ class FixAtomSwap : public Fix { void options(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h index 4f08e4e240..f5685a25f4 100644 --- a/src/MC/fix_bond_break.h +++ b/src/MC/fix_bond_break.h @@ -31,7 +31,7 @@ class FixBondBreak : public Fix { int setmask(); void init(); void post_integrate(); - void post_integrate_respa(int,int); + void post_integrate_respa(int, int); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); @@ -41,18 +41,18 @@ class FixBondBreak : public Fix { double memory_usage(); private: - int me,nprocs; - int btype,seed; - double cutoff,cutsq,fraction; - int angleflag,dihedralflag,improperflag; + int me, nprocs; + int btype, seed; + double cutoff, cutsq, fraction; + int angleflag, dihedralflag, improperflag; bigint lastcheck; - int breakcount,breakcounttotal; + int breakcount, breakcounttotal; int nmax; - tagint *partner,*finalpartner; - double *distsq,*probability; + tagint *partner, *finalpartner; + double *distsq, *probability; - int nbreak,maxbreak; + int nbreak, maxbreak; tagint **broken; tagint *copy; @@ -62,7 +62,7 @@ class FixBondBreak : public Fix { int commflag; int nbroken; - int nangles,ndihedrals,nimpropers; + int nangles, ndihedrals, nimpropers; void check_ghosts(); void update_topology(); @@ -78,7 +78,7 @@ class FixBondBreak : public Fix { void print_copy(const char *, tagint, int, int, int, int *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index 0a459c8517..b3787da508 100644 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -48,26 +48,26 @@ class FixBondCreate : public Fix { protected: int me; - int iatomtype,jatomtype; - int btype,seed; - int imaxbond,jmaxbond; - int inewtype,jnewtype; - int constrainflag,constrainpass; - double amin,amax; - double cutsq,fraction; - int atype,dtype,itype; - int angleflag,dihedralflag,improperflag; + int iatomtype, jatomtype; + int btype, seed; + int imaxbond, jmaxbond; + int inewtype, jnewtype; + int constrainflag, constrainpass; + double amin, amax; + double cutsq, fraction; + int atype, dtype, itype; + int angleflag, dihedralflag, improperflag; int overflow; tagint lastcheck; int *bondcount; - int createcount,createcounttotal; + int createcount, createcounttotal; int nmax; - tagint *partner,*finalpartner; - double *distsq,*probability; + tagint *partner, *finalpartner; + double *distsq, *probability; - int ncreate,maxcreate; + int ncreate, maxcreate; tagint **created; tagint *copy; @@ -75,9 +75,9 @@ class FixBondCreate : public Fix { class RanMars *random; class NeighList *list; - int countflag,commflag; + int countflag, commflag; int nlevels_respa; - int nangles,ndihedrals,nimpropers; + int nangles, ndihedrals, nimpropers; void check_ghosts(); void update_topology(); @@ -87,7 +87,7 @@ class FixBondCreate : public Fix { void create_impropers(int); int dedup(int, int, tagint *); - virtual int constrain(int, int, double, double) {return 1;} + virtual int constrain(int, int, double, double) { return 1; } // DEBUG @@ -95,7 +95,7 @@ class FixBondCreate : public Fix { void print_copy(const char *, tagint, int, int, int, int *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MC/fix_bond_create_angle.h b/src/MC/fix_bond_create_angle.h index f3de10b3ff..9c0d977af4 100644 --- a/src/MC/fix_bond_create_angle.h +++ b/src/MC/fix_bond_create_angle.h @@ -32,7 +32,7 @@ class FixBondCreateAngle : public FixBondCreate { int constrain(int, int, double, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h index 8843414e37..7c9495e378 100644 --- a/src/MC/fix_bond_swap.h +++ b/src/MC/fix_bond_swap.h @@ -37,10 +37,10 @@ class FixBondSwap : public Fix { double memory_usage(); private: - double fraction,cutsq; - int nmax,tflag; + double fraction, cutsq; + int nmax, tflag; int *alist; - int naccept,foursome; + int naccept, foursome; int angleflag; char *id_temp; int *type; @@ -56,7 +56,7 @@ class FixBondSwap : public Fix { double angle_eng(int, int, int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MC/fix_charge_regulation.h b/src/MC/fix_charge_regulation.h index fcf9129ea3..5328961f43 100644 --- a/src/MC/fix_charge_regulation.h +++ b/src/MC/fix_charge_regulation.h @@ -28,79 +28,84 @@ FixStyle(charge/regulation,FixChargeRegulation); namespace LAMMPS_NS { - class FixChargeRegulation : public Fix { - public: - FixChargeRegulation(class LAMMPS *, int, char **); - ~FixChargeRegulation(); - int setmask(); - void init(); - void pre_exchange(); - void forward_acid(); - void backward_acid(); - void forward_base(); - void backward_base(); - void forward_ions(); - void forward_ions_multival(); - void backward_ions(); - void backward_ions_multival(); - int get_random_particle(int, double, double, double *); - int insert_particle(int, double, double, double *); - double energy_full(); - int particle_number(int, double); - int particle_number_xrd(int, double, double, double *); - double compute_vector(int n); - void assign_tags(); - void options(int, char **); - void setThermoTemperaturePointer(); - double memory_usage(); +class FixChargeRegulation : public Fix { + public: + FixChargeRegulation(class LAMMPS *, int, char **); + ~FixChargeRegulation(); + int setmask(); + void init(); + void pre_exchange(); + void forward_acid(); + void backward_acid(); + void forward_base(); + void backward_base(); + void forward_ions(); + void forward_ions_multival(); + void backward_ions(); + void backward_ions_multival(); + int get_random_particle(int, double, double, double *); + int insert_particle(int, double, double, double *); + double energy_full(); + int particle_number(int, double); + int particle_number_xrd(int, double, double, double *); + double compute_vector(int n); + void assign_tags(); + void options(int, char **); + void setThermoTemperaturePointer(); + double memory_usage(); - private: - int exclusion_group, exclusion_group_bit; - int nevery, seed; // begin MC cycle every nevery MD timesteps, random seed - int nmc; // MC move attempts per cycle - double llength_unit_in_nm ; // LAMMPS unit of length in nm, needed since chemical potentials are in units of mol/l - double pH, pKa, pKb, pKs, pI_plus, pI_minus; // chemical potentials and equilibrium constant in log10 base - double c10pH, c10pKa, c10pKb, c10pOH, c10pI_plus, c10pI_minus; // 10 raised to chemical potential value, in units of concentration [mol/liter] - double pmcmoves[3]; // mc move attempt probability: acid, base, ion pair exchange - double pmcc; // mc move cumulative attempt probability - int npart_xrd; // # of particles (ions) within xrd - int npart_xrd2; // # of particles (ions) within xrd - double vlocal_xrd; // # local volume within xrd - bool only_salt_flag; // true if performing only salt insertion/deletion, no acid/base dissociation. - bool add_tags_flag; // true if each inserted atom gets its unique atom tag - int groupbitall; // group bitmask for inserted atoms - int ngroups; // number of group-ids for inserted atoms - char **groupstrings; // list of group-ids for inserted atoms + private: + int exclusion_group, exclusion_group_bit; + int nevery, seed; // begin MC cycle every nevery MD timesteps, random seed + int nmc; // MC move attempts per cycle + double + llength_unit_in_nm; // LAMMPS unit of length in nm, needed since chemical potentials are in units of mol/l + double pH, pKa, pKb, pKs, pI_plus, + pI_minus; // chemical potentials and equilibrium constant in log10 base + double c10pH, c10pKa, c10pKb, c10pOH, c10pI_plus, + c10pI_minus; // 10 raised to chemical potential value, in units of concentration [mol/liter] + double pmcmoves[3]; // mc move attempt probability: acid, base, ion pair exchange + double pmcc; // mc move cumulative attempt probability + int npart_xrd; // # of particles (ions) within xrd + int npart_xrd2; // # of particles (ions) within xrd + double vlocal_xrd; // # local volume within xrd + bool + only_salt_flag; // true if performing only salt insertion/deletion, no acid/base dissociation. + bool add_tags_flag; // true if each inserted atom gets its unique atom tag + int groupbitall; // group bitmask for inserted atoms + int ngroups; // number of group-ids for inserted atoms + char **groupstrings; // list of group-ids for inserted atoms - // counters - unsigned long int nacid_attempts, nacid_successes, nbase_attempts, nbase_successes, nsalt_attempts, nsalt_successes; - int nacid_neutral, nacid_charged, nbase_neutral, nbase_charged, ncation, nanion; // particle type counts - int cr_nmax; // max number of local particles - double reservoir_temperature; - double beta, sigma, volume, volume_rx; // inverse temperature, speed, total volume, reacting volume - int salt_charge[2]; // charge of salt ions: [0] - cation, [1] - anion - int salt_charge_ratio; // charge ratio when using multivalent ion exchange - double xlo, xhi, ylo, yhi, zlo, zhi; // box size - double energy_stored; // full energy of old/current configuration - int triclinic; // 0 = orthog box, 1 = triclinic - double *sublo, *subhi; // triclinic size - int *ptype_ID; // particle ID array - double overlap_cutoffsq; // square distance cutoff for overlap - int overlap_flag; - int acid_type, cation_type, base_type, anion_type; // reacting atom types - int reaction_distance_flag; // radial reaction restriction flag - double reaction_distance; // max radial distance from acid/base for ion insertion + // counters + unsigned long int nacid_attempts, nacid_successes, nbase_attempts, nbase_successes, + nsalt_attempts, nsalt_successes; + int nacid_neutral, nacid_charged, nbase_neutral, nbase_charged, ncation, + nanion; // particle type counts + int cr_nmax; // max number of local particles + double reservoir_temperature; + double beta, sigma, volume, + volume_rx; // inverse temperature, speed, total volume, reacting volume + int salt_charge[2]; // charge of salt ions: [0] - cation, [1] - anion + int salt_charge_ratio; // charge ratio when using multivalent ion exchange + double xlo, xhi, ylo, yhi, zlo, zhi; // box size + double energy_stored; // full energy of old/current configuration + int triclinic; // 0 = orthog box, 1 = triclinic + double *sublo, *subhi; // triclinic size + int *ptype_ID; // particle ID array + double overlap_cutoffsq; // square distance cutoff for overlap + int overlap_flag; + int acid_type, cation_type, base_type, anion_type; // reacting atom types + int reaction_distance_flag; // radial reaction restriction flag + double reaction_distance; // max radial distance from acid/base for ion insertion - - class Pair *pair; - class Compute *c_pe; // energy compute pointer - class RanPark *random_equal; // random number generator - class RanPark *random_unequal; // random number generator - char *idftemp; // pointer to the temperature fix - double *target_temperature_tcp; // current temperature of the thermostat - - }; -} + class Pair *pair; + class Compute *c_pe; // energy compute pointer + class RanPark *random_equal; // random number generator + class RanPark *random_unequal; // random number generator + char *idftemp; // pointer to the temperature fix + double *target_temperature_tcp; // current temperature of the thermostat +}; +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 3ff653a88d..0ba7e25b20 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -59,34 +59,34 @@ class FixGCMC : public Fix { void grow_molecule_arrays(int); private: - int molecule_group,molecule_group_bit; + int molecule_group, molecule_group_bit; int molecule_group_inversebit; - int exclusion_group,exclusion_group_bit; - int ngcmc_type,nevery,seed; - int ncycles,nexchanges,nmcmoves; + int exclusion_group, exclusion_group_bit; + int ngcmc_type, nevery, seed; + int ncycles, nexchanges, nmcmoves; double patomtrans, pmoltrans, pmolrotate, pmctot; - int ngas; // # of gas atoms on all procs - int ngas_local; // # of gas atoms on this proc - int ngas_before; // # of gas atoms on procs < this proc - int exchmode; // exchange ATOM or MOLECULE - int movemode; // move ATOM or MOLECULE - int regionflag; // 0 = anywhere in box, 1 = specific region - int iregion; // gcmc region - char *idregion; // gcmc region id - bool pressure_flag; // true if user specified reservoir pressure - bool charge_flag; // true if user specified atomic charge - bool full_flag; // true if doing full system energy calculations + int ngas; // # of gas atoms on all procs + int ngas_local; // # of gas atoms on this proc + int ngas_before; // # of gas atoms on procs < this proc + int exchmode; // exchange ATOM or MOLECULE + int movemode; // move ATOM or MOLECULE + int regionflag; // 0 = anywhere in box, 1 = specific region + int iregion; // gcmc region + char *idregion; // gcmc region id + bool pressure_flag; // true if user specified reservoir pressure + bool charge_flag; // true if user specified atomic charge + bool full_flag; // true if doing full system energy calculations - int natoms_per_molecule; // number of atoms in each inserted molecule - int nmaxmolatoms; // number of atoms allocated for molecule arrays + int natoms_per_molecule; // number of atoms in each inserted molecule + int nmaxmolatoms; // number of atoms allocated for molecule arrays - int groupbitall; // group bitmask for inserted atoms - int ngroups; // number of group-ids for inserted atoms - char** groupstrings; // list of group-ids for inserted atoms - int ngrouptypes; // number of type-based group-ids for inserted atoms - char** grouptypestrings; // list of type-based group-ids for inserted atoms - int* grouptypebits; // list of type-based group bitmasks - int* grouptypes; // list of type-based group types + int groupbitall; // group bitmask for inserted atoms + int ngroups; // number of group-ids for inserted atoms + char **groupstrings; // list of group-ids for inserted atoms + int ngrouptypes; // number of type-based group-ids for inserted atoms + char **grouptypestrings; // list of type-based group-ids for inserted atoms + int *grouptypebits; // list of type-based group bitmasks + int *grouptypes; // list of type-based group types double ntranslation_attempts; double ntranslation_successes; double nrotation_attempts; @@ -104,20 +104,20 @@ class FixGCMC : public Fix { double chemical_potential; double displace; double max_rotation_angle; - double beta,zz,sigma,volume; - double pressure,fugacity_coeff,charge; - double xlo,xhi,ylo,yhi,zlo,zhi; - double region_xlo,region_xhi,region_ylo,region_yhi,region_zlo,region_zhi; + double beta, zz, sigma, volume; + double pressure, fugacity_coeff, charge; + double xlo, xhi, ylo, yhi, zlo, zhi; + double region_xlo, region_xhi, region_ylo, region_yhi, region_zlo, region_zhi; double region_volume; - double energy_stored; // full energy of old/current configuration - double *sublo,*subhi; + double energy_stored; // full energy of old/current configuration + double *sublo, *subhi; int *local_gas_list; double **cutsq; double **molcoords; double *molq; imageint *molimage; imageint imagezero; - double overlap_cutoffsq; // square distance cutoff for overlap + double overlap_cutoffsq; // square distance cutoff for overlap int overlap_flag; int max_ngas; int min_ngas; @@ -132,18 +132,18 @@ class FixGCMC : public Fix { class Atom *model_atom; class Molecule **onemols; - int imol,nmol; + int imol, nmol; class Fix *fixrigid, *fixshake; int rigidflag, shakeflag; char *idrigid, *idshake; - int triclinic; // 0 = orthog box, 1 = triclinic + int triclinic; // 0 = orthog box, 1 = triclinic class Compute *c_pe; void options(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h index ada50f8677..156e8ea38b 100644 --- a/src/MC/fix_tfmc.h +++ b/src/MC/fix_tfmc.h @@ -44,7 +44,7 @@ class FixTFMC : public Fix { class RanMars *random_num; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MC/fix_widom.h b/src/MC/fix_widom.h index af91846844..dc8ddc6a62 100644 --- a/src/MC/fix_widom.h +++ b/src/MC/fix_widom.h @@ -48,23 +48,23 @@ class FixWidom : public Fix { void grow_molecule_arrays(int); private: - int molecule_group,molecule_group_bit; + int molecule_group, molecule_group_bit; int molecule_group_inversebit; - int exclusion_group,exclusion_group_bit; - int nwidom_type,nevery,seed; + int exclusion_group, exclusion_group_bit; + int nwidom_type, nevery, seed; int ninsertions; - int ngas; // # of gas atoms on all procs - int ngas_local; // # of gas atoms on this proc - int exchmode; // exchange ATOM or MOLECULE - int movemode; // move ATOM or MOLECULE - int regionflag; // 0 = anywhere in box, 1 = specific region - int iregion; // widom region - char *idregion; // widom region id - bool charge_flag; // true if user specified atomic charge - bool full_flag; // true if doing full system energy calculations + int ngas; // # of gas atoms on all procs + int ngas_local; // # of gas atoms on this proc + int exchmode; // exchange ATOM or MOLECULE + int movemode; // move ATOM or MOLECULE + int regionflag; // 0 = anywhere in box, 1 = specific region + int iregion; // widom region + char *idregion; // widom region id + bool charge_flag; // true if user specified atomic charge + bool full_flag; // true if doing full system energy calculations - int natoms_per_molecule; // number of atoms in each inserted molecule - int nmaxmolatoms; // number of atoms allocated for molecule arrays + int natoms_per_molecule; // number of atoms in each inserted molecule + int nmaxmolatoms; // number of atoms allocated for molecule arrays double ave_widom_chemical_potential; @@ -72,13 +72,13 @@ class FixWidom : public Fix { int max_region_attempts; double gas_mass; double insertion_temperature; - double beta,sigma,volume; + double beta, sigma, volume; double charge; - double xlo,xhi,ylo,yhi,zlo,zhi; - double region_xlo,region_xhi,region_ylo,region_yhi,region_zlo,region_zhi; + double xlo, xhi, ylo, yhi, zlo, zhi; + double region_xlo, region_xhi, region_ylo, region_yhi, region_zlo, region_zhi; double region_volume; - double energy_stored; // full energy of old/current configuration - double *sublo,*subhi; + double energy_stored; // full energy of old/current configuration + double *sublo, *subhi; int *local_gas_list; double **cutsq; double **molcoords; @@ -95,15 +95,15 @@ class FixWidom : public Fix { class Atom *model_atom; class Molecule **onemols; - int imol,nmol; - int triclinic; // 0 = orthog box, 1 = triclinic + int imol, nmol; + int triclinic; // 0 = orthog box, 1 = triclinic class Compute *c_pe; void options(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MC/pair_dsmc.h b/src/MC/pair_dsmc.h index 4c21e5ae70..e5c764bc7a 100644 --- a/src/MC/pair_dsmc.h +++ b/src/MC/pair_dsmc.h @@ -92,18 +92,20 @@ class PairDSMC : public Pair { void scatter_random(int, int, int); int convert_double_to_equivalent_int(double); - inline void subtract3d(const double *v1, const double *v2, double *v3) { + inline void subtract3d(const double *v1, const double *v2, double *v3) + { v3[0] = v2[0] - v1[0]; v3[1] = v2[1] - v1[1]; v3[2] = v2[2] - v1[2]; } - inline double dot3d(const double *v1, const double *v2) { - return( v1[0]*v2[0] + v1[1]*v2[1] + v1[2]*v2[2] ); + inline double dot3d(const double *v1, const double *v2) + { + return (v1[0] * v2[0] + v1[1] * v2[1] + v1[2] * v2[2]); } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MESSAGE/fix_client_md.h b/src/MESSAGE/fix_client_md.h index 0360ba5beb..7abe950bfa 100644 --- a/src/MESSAGE/fix_client_md.h +++ b/src/MESSAGE/fix_client_md.h @@ -37,10 +37,10 @@ class FixClientMD : public Fix { double compute_scalar(); private: - int maxatom,units,server_error; + int maxatom, units, server_error; double eng; double inv_nprocs; - double fconvert,econvert,pconvert; + double fconvert, econvert, pconvert; double box[3][3]; double *xpbc; @@ -49,7 +49,7 @@ class FixClientMD : public Fix { void receive_fev(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MESSAGE/message.h b/src/MESSAGE/message.h index 129d3be31f..13ab2f1d06 100644 --- a/src/MESSAGE/message.h +++ b/src/MESSAGE/message.h @@ -26,14 +26,14 @@ namespace LAMMPS_NS { class Message : public Command { public: - Message(class LAMMPS *lmp) : Command(lmp) {}; + Message(class LAMMPS *lmp) : Command(lmp){}; void command(int, char **); private: void quit(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MESSAGE/server.h b/src/MESSAGE/server.h index d9c47c7b1d..f9a04fbb35 100644 --- a/src/MESSAGE/server.h +++ b/src/MESSAGE/server.h @@ -26,11 +26,11 @@ namespace LAMMPS_NS { class Server : public Command { public: - Server(class LAMMPS *lmp) : Command(lmp) {}; + Server(class LAMMPS *lmp) : Command(lmp){}; void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MESSAGE/server_mc.h b/src/MESSAGE/server_mc.h index 286a5ab465..f28138011b 100644 --- a/src/MESSAGE/server_mc.h +++ b/src/MESSAGE/server_mc.h @@ -24,6 +24,6 @@ class ServerMC : protected Pointers { void loop(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/MESSAGE/server_md.h b/src/MESSAGE/server_md.h index 1f15eccbec..e9a99dcb93 100644 --- a/src/MESSAGE/server_md.h +++ b/src/MESSAGE/server_md.h @@ -26,13 +26,13 @@ class ServerMD : protected Pointers { private: int units; - double fconvert,econvert,pconvert; + double fconvert, econvert, pconvert; double **fcopy; void box_change(double *, double *); void send_fev(int); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/MISC/compute_msd_nongauss.h b/src/MISC/compute_msd_nongauss.h index eb14bd0790..d997fa2f26 100644 --- a/src/MISC/compute_msd_nongauss.h +++ b/src/MISC/compute_msd_nongauss.h @@ -31,7 +31,7 @@ class ComputeMSDNonGauss : public ComputeMSD { void compute_vector(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/compute_ti.h b/src/MISC/compute_ti.h index 257f9ddbf8..46bd95ce07 100644 --- a/src/MISC/compute_ti.h +++ b/src/MISC/compute_ti.h @@ -34,14 +34,14 @@ class ComputeTI : public Compute { private: int nterms; int *which; - int *ivar1,*ivar2; + int *ivar1, *ivar2; int *ilo, *ihi; - char **var1,**var2; + char **var1, **var2; class Pair **pptr; char **pstyle; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/dump_xtc.h b/src/MISC/dump_xtc.h index 205d8731ab..24ae8f9fe1 100644 --- a/src/MISC/dump_xtc.h +++ b/src/MISC/dump_xtc.h @@ -27,16 +27,16 @@ namespace LAMMPS_NS { class DumpXTC : public Dump { public: - DumpXTC(class LAMMPS *, int, char**); + DumpXTC(class LAMMPS *, int, char **); virtual ~DumpXTC(); private: - int natoms,ntotal; + int natoms, ntotal; int nevery_save; - int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no - float precision; // user-adjustable precision setting + int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no + float precision; // user-adjustable precision setting float *coords; - double sfactor,tfactor; // scaling factors for positions and time unit + double sfactor, tfactor; // scaling factors for positions and time unit XDR xd; void init_style(); @@ -50,7 +50,7 @@ class DumpXTC : public Dump { void write_frame(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h index 71ba15685f..0323b0d9f2 100644 --- a/src/MISC/fix_deposit.h +++ b/src/MISC/fix_deposit.h @@ -37,34 +37,34 @@ class FixDeposit : public Fix { void *extract(const char *, int &); private: - int ninsert,ntype,nfreq,seed; - int iregion,globalflag,localflag,maxattempt,rateflag,scaleflag,targetflag; - int mode,rigidflag,shakeflag,idnext,distflag,orientflag; - double lo,hi,deltasq,nearsq,rate,sigma; - double vxlo,vxhi,vylo,vyhi,vzlo,vzhi; - double xlo,xhi,ylo,yhi,zlo,zhi,xmid,ymid,zmid; - double rx,ry,rz,tx,ty,tz; + int ninsert, ntype, nfreq, seed; + int iregion, globalflag, localflag, maxattempt, rateflag, scaleflag, targetflag; + int mode, rigidflag, shakeflag, idnext, distflag, orientflag; + double lo, hi, deltasq, nearsq, rate, sigma; + double vxlo, vxhi, vylo, vyhi, vzlo, vzhi; + double xlo, xhi, ylo, yhi, zlo, zhi, xmid, ymid, zmid; + double rx, ry, rz, tx, ty, tz; char *idregion; - char *idrigid,*idshake; + char *idrigid, *idshake; class Molecule **onemols; - int nmol,natom_max; + int nmol, natom_max; double *molfrac; double **coords; imageint *imageflags; - class Fix *fixrigid,*fixshake; + class Fix *fixrigid, *fixshake; double oneradius; int ninserted; bigint nfirst; - tagint maxtag_all,maxmol_all; + tagint maxtag_all, maxmol_all; class RanPark *random; void find_maxid(); void options(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/fix_efield.h b/src/MISC/fix_efield.h index 5be15a8176..564c30b3c4 100644 --- a/src/MISC/fix_efield.h +++ b/src/MISC/fix_efield.h @@ -40,23 +40,23 @@ class FixEfield : public Fix { double compute_vector(int); private: - double ex,ey,ez; - int varflag,iregion; - char *xstr,*ystr,*zstr,*estr; + double ex, ey, ez; + int varflag, iregion; + char *xstr, *ystr, *zstr, *estr; char *idregion; - int xvar,yvar,zvar,evar,xstyle,ystyle,zstyle,estyle; + int xvar, yvar, zvar, evar, xstyle, ystyle, zstyle, estyle; int ilevel_respa; double qe2f; - int qflag,muflag; + int qflag, muflag; int maxatom; double **efield; int force_flag; - double fsum[4],fsum_all[4]; + double fsum[4], fsum_all[4]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/fix_evaporate.h b/src/MISC/fix_evaporate.h index e7c004ff29..6d5fca81a7 100644 --- a/src/MISC/fix_evaporate.h +++ b/src/MISC/fix_evaporate.h @@ -35,18 +35,18 @@ class FixEvaporate : public Fix { double memory_usage(); private: - int nevery,nflux,iregion; + int nevery, nflux, iregion; int molflag; int ndeleted; char *idregion; int nmax; - int *list,*mark; + int *list, *mark; class RanPark *random; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/fix_gld.h b/src/MISC/fix_gld.h index bbe79da976..6dea771026 100644 --- a/src/MISC/fix_gld.h +++ b/src/MISC/fix_gld.h @@ -49,7 +49,7 @@ class FixGLD : public Fix { void init_s_gld(); protected: - double dtv,dtf; + double dtv, dtf; double *step_respa; int mass_require; int freezeflag, zeroflag; @@ -65,7 +65,7 @@ class FixGLD : public Fix { class RanMars *random; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/fix_oneway.h b/src/MISC/fix_oneway.h index 131aee1e57..8ffe6961d1 100644 --- a/src/MISC/fix_oneway.h +++ b/src/MISC/fix_oneway.h @@ -38,7 +38,7 @@ class FixOneWay : public Fix { char *regionstr; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/fix_orient_bcc.h b/src/MISC/fix_orient_bcc.h index 42b9a5d2f5..e9d0e0e453 100644 --- a/src/MISC/fix_orient_bcc.h +++ b/src/MISC/fix_orient_bcc.h @@ -26,21 +26,21 @@ namespace LAMMPS_NS { class FixOrientBCC : public Fix { public: - struct Nbr { // neighbor info for each owned and ghost atom - int n; // # of closest neighbors (up to 8) - tagint id[8]; // IDs of each neighbor - // if center atom is owned, these are local IDs - // if center atom is ghost, these are global IDs - double xismooth[8]; // distance weighting factor for each neighbors - double dxi[8][3]; // d order-parameter / dx for each neighbor - double duxi; // d Energy / d order-parameter for atom + struct Nbr { // neighbor info for each owned and ghost atom + int n; // # of closest neighbors (up to 8) + tagint id[8]; // IDs of each neighbor + // if center atom is owned, these are local IDs + // if center atom is ghost, these are global IDs + double xismooth[8]; // distance weighting factor for each neighbors + double dxi[8][3]; // d order-parameter / dx for each neighbor + double duxi; // d Energy / d order-parameter for atom }; - struct Sort { // data structure for sorting to find 8 closest - int id; // local ID of neighbor atom - double rsq; // distance between center and neighbor atom - double delta[3]; // displacement between center and neighbor atom - double xismooth; // distance weighting factor + struct Sort { // data structure for sorting to find 8 closest + int id; // local ID of neighbor atom + double rsq; // distance between center and neighbor atom + double delta[3]; // displacement between center and neighbor atom + double xismooth; // distance weighting factor }; FixOrientBCC(class LAMMPS *, int, char **); @@ -60,21 +60,21 @@ class FixOrientBCC : public Fix { int me; int ilevel_respa; - int direction_of_motion; // 1 = center shrinks, 0 = center grows - int nstats; // stats output every this many steps - double a; // lattice parameter - double Vxi; // potential value - double uxif_low; // cut-off fraction, low order parameter - double uxif_high; // cut-off fraction, high order parameter - char *xifilename, *chifilename; // file names for 2 crystal orientations + int direction_of_motion; // 1 = center shrinks, 0 = center grows + int nstats; // stats output every this many steps + double a; // lattice parameter + double Vxi; // potential value + double uxif_low; // cut-off fraction, low order parameter + double uxif_high; // cut-off fraction, high order parameter + char *xifilename, *chifilename; // file names for 2 crystal orientations bool use_xismooth; - double Rxi[8][3],Rchi[8][3],half_xi_chi_vec[2][4][3]; - double xiid,xi0,xi1,xicutoffsq,cutsq,added_energy; + double Rxi[8][3], Rchi[8][3], half_xi_chi_vec[2][4][3]; + double xiid, xi0, xi1, xicutoffsq, cutsq, added_energy; int half_bcc_nn; - int nmax; // expose 2 per-atom quantities - double **order; // order param and normalized order param + int nmax; // expose 2 per-atom quantities + double **order; // order param and normalized order param Nbr *nbr; Sort *sort; @@ -84,7 +84,7 @@ class FixOrientBCC : public Fix { static int compare(const void *, const void *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/fix_orient_fcc.h b/src/MISC/fix_orient_fcc.h index 4b551be561..e25925b446 100644 --- a/src/MISC/fix_orient_fcc.h +++ b/src/MISC/fix_orient_fcc.h @@ -36,11 +36,11 @@ class FixOrientFCC : public Fix { double duxi; // d Energy / d order-parameter for atom }; - struct Sort { // data structure for sorting to find 12 closest - int id; // local ID of neighbor atom - double rsq; // distance between center and neighbor atom - double delta[3]; // displacement between center and neighbor atom - double xismooth; // distance weighting factor + struct Sort { // data structure for sorting to find 12 closest + int id; // local ID of neighbor atom + double rsq; // distance between center and neighbor atom + double delta[3]; // displacement between center and neighbor atom + double xismooth; // distance weighting factor }; FixOrientFCC(class LAMMPS *, int, char **); @@ -60,21 +60,21 @@ class FixOrientFCC : public Fix { int me; int ilevel_respa; - int direction_of_motion; // 1 = center shrinks, 0 = center grows - int nstats; // stats output every this many steps - double a; // lattice parameter - double Vxi; // potential value - double uxif_low; // cut-off fraction, low order parameter - double uxif_high; // cut-off fraction, high order parameter - char *xifilename, *chifilename; // file names for 2 crystal orientations + int direction_of_motion; // 1 = center shrinks, 0 = center grows + int nstats; // stats output every this many steps + double a; // lattice parameter + double Vxi; // potential value + double uxif_low; // cut-off fraction, low order parameter + double uxif_high; // cut-off fraction, high order parameter + char *xifilename, *chifilename; // file names for 2 crystal orientations bool use_xismooth; - double Rxi[12][3],Rchi[12][3],half_xi_chi_vec[2][6][3]; - double xiid,xi0,xi1,xicutoffsq,cutsq,added_energy; + double Rxi[12][3], Rchi[12][3], half_xi_chi_vec[2][6][3]; + double xiid, xi0, xi1, xicutoffsq, cutsq, added_energy; int half_fcc_nn; - int nmax; // expose 2 per-atom quantities - double **order; // order param and normalized order param + int nmax; // expose 2 per-atom quantities + double **order; // order param and normalized order param Nbr *nbr; Sort *sort; @@ -84,7 +84,7 @@ class FixOrientFCC : public Fix { static int compare(const void *, const void *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/fix_thermal_conductivity.h b/src/MISC/fix_thermal_conductivity.h index 77f888480a..5934326833 100644 --- a/src/MISC/fix_thermal_conductivity.h +++ b/src/MISC/fix_thermal_conductivity.h @@ -35,18 +35,18 @@ class FixThermalConductivity : public Fix { private: int me; - int edim,nbin,periodicity; + int edim, nbin, periodicity; int nswap; - double prd,boxlo,boxhi; - double slablo_lo,slablo_hi,slabhi_lo,slabhi_hi; + double prd, boxlo, boxhi; + double slablo_lo, slablo_hi, slabhi_lo, slabhi_hi; double e_exchange; - int nlo,nhi; - int *index_lo,*index_hi; - double *ke_lo,*ke_hi; + int nlo, nhi; + int *index_lo, *index_hi; + double *ke_lo, *ke_hi; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/fix_ttm.h b/src/MISC/fix_ttm.h index 522eeff2f5..882feb0b2e 100644 --- a/src/MISC/fix_ttm.h +++ b/src/MISC/fix_ttm.h @@ -53,22 +53,22 @@ class FixTTM : public Fix { int seed; class RanMars *random; FILE *fp; - int nxnodes,nynodes,nznodes; + int nxnodes, nynodes, nznodes; bigint total_nnodes; int ***nsum, ***nsum_all; - double *gfactor1,*gfactor2,*ratio,**flangevin; - double ***T_electron,***T_electron_old; - double ***sum_vsq,***sum_mass_vsq; - double ***sum_vsq_all,***sum_mass_vsq_all; - double ***net_energy_transfer,***net_energy_transfer_all; - double electronic_specific_heat,electronic_density; + double *gfactor1, *gfactor2, *ratio, **flangevin; + double ***T_electron, ***T_electron_old; + double ***sum_vsq, ***sum_mass_vsq; + double ***sum_vsq_all, ***sum_mass_vsq_all; + double ***net_energy_transfer, ***net_energy_transfer_all; + double electronic_specific_heat, electronic_density; double electronic_thermal_conductivity; - double gamma_p,gamma_s,v_0,v_0_sq; + double gamma_p, gamma_s, v_0, v_0_sq; void read_initial_electron_temperatures(const char *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/fix_viscosity.h b/src/MISC/fix_viscosity.h index 58d456cd99..80bad883e8 100644 --- a/src/MISC/fix_viscosity.h +++ b/src/MISC/fix_viscosity.h @@ -35,19 +35,19 @@ class FixViscosity : public Fix { private: int me; - int vdim,pdim,nbin,periodicity; + int vdim, pdim, nbin, periodicity; int nswap; double vtarget; - double prd,boxlo,boxhi; - double slablo_lo,slablo_hi,slabhi_lo,slabhi_hi; + double prd, boxlo, boxhi; + double slablo_lo, slablo_hi, slabhi_lo, slabhi_hi; double p_exchange; - int npositive,nnegative; - int *pos_index,*neg_index; - double *pos_delta,*neg_delta; + int npositive, nnegative; + int *pos_index, *neg_index; + double *pos_delta, *neg_delta; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/pair_nm_cut.h b/src/MISC/pair_nm_cut.h index e1f1680bb5..3070c57b7b 100644 --- a/src/MISC/pair_nm_cut.h +++ b/src/MISC/pair_nm_cut.h @@ -45,13 +45,13 @@ class PairNMCut : public Pair { protected: double cut_global; double **cut; - double **e0,**r0,**nn, **mm; - double **nm,**e0nm,**r0n,**r0m,**offset; + double **e0, **r0, **nn, **mm; + double **nm, **e0nm, **r0n, **r0m, **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/pair_nm_cut_coul_cut.h b/src/MISC/pair_nm_cut_coul_cut.h index 12c876ac3e..cdf1218a3b 100644 --- a/src/MISC/pair_nm_cut_coul_cut.h +++ b/src/MISC/pair_nm_cut_coul_cut.h @@ -44,16 +44,16 @@ class PairNMCutCoulCut : public Pair { void *extract(const char *, int &); protected: - double cut_lj_global,cut_coul_global; - double **cut_lj,**cut_ljsq; - double **cut_coul,**cut_coulsq; - double **e0,**r0,**nn, **mm; - double **nm,**e0nm,**r0n,**r0m,**offset; + double cut_lj_global, cut_coul_global; + double **cut_lj, **cut_ljsq; + double **cut_coul, **cut_coulsq; + double **e0, **r0, **nn, **mm; + double **nm, **e0nm, **r0n, **r0m, **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/pair_nm_cut_coul_long.h b/src/MISC/pair_nm_cut_coul_long.h index e41f9f9688..f35c2f93e5 100644 --- a/src/MISC/pair_nm_cut_coul_long.h +++ b/src/MISC/pair_nm_cut_coul_long.h @@ -46,17 +46,17 @@ class PairNMCutCoulLong : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **e0,**r0,**nn, **mm; - double **nm,**e0nm,**r0n,**r0m,**offset; - double qdist; // TIP4P distance from O site to negative charge + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **e0, **r0, **nn, **mm; + double **nm, **e0nm, **r0n, **r0m, **offset; + double qdist; // TIP4P distance from O site to negative charge double g_ewald; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MISC/xdr_compat.h b/src/MISC/xdr_compat.h index 60cae1662e..30aecbcb62 100644 --- a/src/MISC/xdr_compat.h +++ b/src/MISC/xdr_compat.h @@ -59,8 +59,9 @@ extern "C" { typedef int bool_t; -#if defined(__MINGW32__) || defined(__APPLE__) || defined(__FreeBSD__) || defined(__DragonFly__) || defined(__OpenBSD__) || defined(__NetBSD__) -typedef char * caddr_t; +#if defined(__MINGW32__) || defined(__APPLE__) || defined(__FreeBSD__) || \ + defined(__DragonFly__) || defined(__OpenBSD__) || defined(__NetBSD__) +typedef char *caddr_t; typedef unsigned int u_int; #endif @@ -69,35 +70,30 @@ typedef unsigned int u_int; * long or short is 32 bits and die if none of them is :-) */ #if (INT_MAX == 2147483647) - typedef int xdr_int32_t; - typedef unsigned int xdr_uint32_t; +typedef int xdr_int32_t; +typedef unsigned int xdr_uint32_t; #elif (LONG_MAX == 2147483647L) - typedef long xdr_int32_t; - typedef unsigned long xdr_uint32_t; +typedef long xdr_int32_t; +typedef unsigned long xdr_uint32_t; #elif (SHRT_MAX == 2147483647) - typedef short xdr_int32_t; - typedef unsigned short xdr_uint32_t; +typedef short xdr_int32_t; +typedef unsigned short xdr_uint32_t; #else -# error ERROR: No 32 bit wide integer type found! +#error ERROR: No 32 bit wide integer type found! #endif -enum xdr_op { - XDR_ENCODE = 0, - XDR_DECODE = 1, - XDR_FREE = 2 -}; +enum xdr_op { XDR_ENCODE = 0, XDR_DECODE = 1, XDR_FREE = 2 }; #ifndef FALSE -# define FALSE (0) +#define FALSE (0) #endif #ifndef TRUE -# define TRUE (1) +#define TRUE (1) #endif -#define BYTES_PER_XDR_UNIT (4) +#define BYTES_PER_XDR_UNIT (4) /* Macro to round up to units of 4. */ -#define XDR_RNDUP(x) (((x) + BYTES_PER_XDR_UNIT - 1) & ~(BYTES_PER_XDR_UNIT - 1)) - +#define XDR_RNDUP(x) (((x) + BYTES_PER_XDR_UNIT - 1) & ~(BYTES_PER_XDR_UNIT - 1)) /* * The XDR handle. @@ -107,38 +103,36 @@ enum xdr_op { */ typedef struct XDR XDR; -struct XDR - { - enum xdr_op x_op; /* operation; fast additional param */ - struct xdr_ops *x_ops; - char *x_public; /* users' data */ - char *x_private; /* pointer to private data */ - char *x_base; /* private used for position info */ - int x_handy; /* extra private word */ - }; +struct XDR { + enum xdr_op x_op; /* operation; fast additional param */ + struct xdr_ops *x_ops; + char *x_public; /* users' data */ + char *x_private; /* pointer to private data */ + char *x_base; /* private used for position info */ + int x_handy; /* extra private word */ +}; -struct xdr_ops - { - bool_t (*x_getbytes) (XDR *__xdrs, char *__addr, unsigned int __len); - /* get some bytes from " */ - bool_t (*x_putbytes) (XDR *__xdrs, char *__addr, unsigned int __len); - /* put some bytes to " */ - unsigned int (*x_getpostn) (XDR *__xdrs); - /* returns bytes off from beginning */ - bool_t (*x_setpostn) (XDR *__xdrs, unsigned int __pos); - /* lets you reposition the stream */ - xdr_int32_t *(*x_inline) (XDR *__xdrs, int __len); - /* buf quick ptr to buffered data */ - void (*x_destroy) (XDR *__xdrs); - /* free privates of this xdr_stream */ - bool_t (*x_getint32) (XDR *__xdrs, xdr_int32_t *__ip); - /* get a int from underlying stream */ - bool_t (*x_putint32) (XDR *__xdrs, xdr_int32_t *__ip); - /* put a int to " */ - bool_t (*x_getuint32) (XDR *__xdrs, xdr_uint32_t *__ip); - /* get a unsigned int from underlying stream */ - bool_t (*x_putuint32) (XDR *__xdrs, xdr_uint32_t *__ip); - /* put a int to " */ +struct xdr_ops { + bool_t (*x_getbytes)(XDR *__xdrs, char *__addr, unsigned int __len); + /* get some bytes from " */ + bool_t (*x_putbytes)(XDR *__xdrs, char *__addr, unsigned int __len); + /* put some bytes to " */ + unsigned int (*x_getpostn)(XDR *__xdrs); + /* returns bytes off from beginning */ + bool_t (*x_setpostn)(XDR *__xdrs, unsigned int __pos); + /* lets you reposition the stream */ + xdr_int32_t *(*x_inline)(XDR *__xdrs, int __len); + /* buf quick ptr to buffered data */ + void (*x_destroy)(XDR *__xdrs); + /* free privates of this xdr_stream */ + bool_t (*x_getint32)(XDR *__xdrs, xdr_int32_t *__ip); + /* get a int from underlying stream */ + bool_t (*x_putint32)(XDR *__xdrs, xdr_int32_t *__ip); + /* put a int to " */ + bool_t (*x_getuint32)(XDR *__xdrs, xdr_uint32_t *__ip); + /* get a unsigned int from underlying stream */ + bool_t (*x_putuint32)(XDR *__xdrs, xdr_uint32_t *__ip); + /* put a int to " */ }; /* @@ -150,7 +144,7 @@ struct xdr_ops * allocate dynamic storage of the appropriate size and return it. */ -typedef bool_t (*xdrproc_t) (XDR *, void *,...); +typedef bool_t (*xdrproc_t)(XDR *, void *, ...); /* * Operations defined on a XDR handle @@ -163,58 +157,46 @@ typedef bool_t (*xdrproc_t) (XDR *, void *,...); * unsigned int pos; */ +#define xdr_getint32(xdrs, int32p) (*(xdrs)->x_ops->x_getint32)(xdrs, int32p) -#define xdr_getint32(xdrs, int32p) \ - (*(xdrs)->x_ops->x_getint32)(xdrs, int32p) +#define xdr_putint32(xdrs, int32p) (*(xdrs)->x_ops->x_putint32)(xdrs, int32p) -#define xdr_putint32(xdrs, int32p) \ - (*(xdrs)->x_ops->x_putint32)(xdrs, int32p) +#define xdr_getuint32(xdrs, uint32p) (*(xdrs)->x_ops->x_getuint32)(xdrs, uint32p) -#define xdr_getuint32(xdrs, uint32p) \ - (*(xdrs)->x_ops->x_getuint32)(xdrs, uint32p) +#define xdr_putuint32(xdrs, uint32p) (*(xdrs)->x_ops->x_putuint32)(xdrs, uint32p) -#define xdr_putuint32(xdrs, uint32p) \ - (*(xdrs)->x_ops->x_putuint32)(xdrs, uint32p) +#define xdr_getbytes(xdrs, addr, len) (*(xdrs)->x_ops->x_getbytes)(xdrs, addr, len) -#define xdr_getbytes(xdrs, addr, len) \ - (*(xdrs)->x_ops->x_getbytes)(xdrs, addr, len) +#define xdr_putbytes(xdrs, addr, len) (*(xdrs)->x_ops->x_putbytes)(xdrs, addr, len) -#define xdr_putbytes(xdrs, addr, len) \ - (*(xdrs)->x_ops->x_putbytes)(xdrs, addr, len) +#define xdr_getpos(xdrs) (*(xdrs)->x_ops->x_getpostn)(xdrs) -#define xdr_getpos(xdrs) \ - (*(xdrs)->x_ops->x_getpostn)(xdrs) +#define xdr_setpos(xdrs, pos) (*(xdrs)->x_ops->x_setpostn)(xdrs, pos) -#define xdr_setpos(xdrs, pos) \ - (*(xdrs)->x_ops->x_setpostn)(xdrs, pos) +#define xdr_inline(xdrs, len) (*(xdrs)->x_ops->x_inline)(xdrs, len) -#define xdr_inline(xdrs, len) \ - (*(xdrs)->x_ops->x_inline)(xdrs, len) +#define xdr_destroy(xdrs) \ + do { \ + if ((xdrs)->x_ops->x_destroy) (*(xdrs)->x_ops->x_destroy)(xdrs); \ + } while (0) -#define xdr_destroy(xdrs) \ - do { \ - if ((xdrs)->x_ops->x_destroy) \ - (*(xdrs)->x_ops->x_destroy)(xdrs); \ - } while (0) - - -extern bool_t xdr_int (XDR *__xdrs, int *__ip); -extern bool_t xdr_u_int (XDR *__xdrs, unsigned int *__ip); -extern bool_t xdr_short (XDR *__xdrs, short *__ip); -extern bool_t xdr_u_short (XDR *__xdrs, unsigned short *__ip); -extern bool_t xdr_bool (XDR *__xdrs, int *__bp); -extern bool_t xdr_opaque (XDR *__xdrs, char *__cp, unsigned int __cnt); -extern bool_t xdr_string (XDR *__xdrs, char **__cpp, unsigned int __maxsize); -extern bool_t xdr_char (XDR *__xdrs, char *__cp); -extern bool_t xdr_u_char (XDR *__xdrs, unsigned char *__cp); -extern bool_t xdr_vector (XDR *__xdrs, char *__basep, unsigned int __nelem, - unsigned int __elemsize, xdrproc_t __xdr_elem); -extern bool_t xdr_float (XDR *__xdrs, float *__fp); -extern bool_t xdr_double (XDR *__xdrs, double *__dp); -extern void xdrstdio_create (XDR *__xdrs, FILE *__file, enum xdr_op __xop); +extern bool_t xdr_int(XDR *__xdrs, int *__ip); +extern bool_t xdr_u_int(XDR *__xdrs, unsigned int *__ip); +extern bool_t xdr_short(XDR *__xdrs, short *__ip); +extern bool_t xdr_u_short(XDR *__xdrs, unsigned short *__ip); +extern bool_t xdr_bool(XDR *__xdrs, int *__bp); +extern bool_t xdr_opaque(XDR *__xdrs, char *__cp, unsigned int __cnt); +extern bool_t xdr_string(XDR *__xdrs, char **__cpp, unsigned int __maxsize); +extern bool_t xdr_char(XDR *__xdrs, char *__cp); +extern bool_t xdr_u_char(XDR *__xdrs, unsigned char *__cp); +extern bool_t xdr_vector(XDR *__xdrs, char *__basep, unsigned int __nelem, unsigned int __elemsize, + xdrproc_t __xdr_elem); +extern bool_t xdr_float(XDR *__xdrs, float *__fp); +extern bool_t xdr_double(XDR *__xdrs, double *__dp); +extern void xdrstdio_create(XDR *__xdrs, FILE *__file, enum xdr_op __xop); /* free memory buffers for xdr */ -extern void xdr_free (xdrproc_t __proc, char *__objp); +extern void xdr_free(xdrproc_t __proc, char *__objp); #ifdef __cplusplus } diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h index 4110d5b32e..2d773d6226 100644 --- a/src/MLIAP/compute_mliap.h +++ b/src/MLIAP/compute_mliap.h @@ -22,7 +22,6 @@ ComputeStyle(mliap,ComputeMLIAP); #include "compute.h" - namespace LAMMPS_NS { class ComputeMLIAP : public Compute { @@ -39,11 +38,11 @@ class ComputeMLIAP : public Compute { private: double **mliaparray, **mliaparrayall; class NeighList *list; - int *map; // map types to [0,nelements) - int ndescriptors; // number of descriptors - int nparams; // number of model parameters per element + int *map; // map types to [0,nelements) + int ndescriptors; // number of descriptors + int nparams; // number of model parameters per element int nelements; - int gradgradflag; // 1 for graddesc, 0 for gamma + int gradgradflag; // 1 for graddesc, 0 for gamma class MLIAPModel *model; class MLIAPDescriptor *descriptor; class MLIAPData *data; @@ -57,7 +56,7 @@ class ComputeMLIAP : public Compute { void dbdotr_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MLIAP/mliap_data.h b/src/MLIAP/mliap_data.h index bfefa53af0..ad95f34b35 100644 --- a/src/MLIAP/mliap_data.h +++ b/src/MLIAP/mliap_data.h @@ -21,11 +21,12 @@ namespace LAMMPS_NS { class MLIAPData : protected Pointers { public: - MLIAPData(class LAMMPS*, int, int*, class MLIAPModel*, class MLIAPDescriptor*, class PairMLIAP* = nullptr); + MLIAPData(class LAMMPS *, int, int *, class MLIAPModel *, class MLIAPDescriptor *, + class PairMLIAP * = nullptr); ~MLIAPData(); void init(); - void generate_neighdata(class NeighList *, int=0, int=0); + void generate_neighdata(class NeighList *, int = 0, int = 0); void grow_neigharrays(); double memory_usage(); @@ -35,52 +36,51 @@ class MLIAPData : protected Pointers { int yoffset, zoffset; int ndims_force, ndims_virial; double **gradforce; - double** betas; // betas for all atoms in list - double** descriptors; // descriptors for all atoms in list - double* eatoms; // energies for all atoms in list - double energy; // energy - int ndescriptors; // number of descriptors - int nparams; // number of model parameters per element - int nelements; // number of elements + double **betas; // betas for all atoms in list + double **descriptors; // descriptors for all atoms in list + double *eatoms; // energies for all atoms in list + double energy; // energy + int ndescriptors; // number of descriptors + int nparams; // number of model parameters per element + int nelements; // number of elements // data structures for grad-grad list (gamma) - int natomgamma_max; // allocated size of gamma - int gamma_nnz; // number of non-zero entries in gamma - double** gamma; // gamma element - int** gamma_row_index; // row (parameter) index - int** gamma_col_index; // column (descriptor) index - double* egradient; // energy gradient w.r.t. parameters + int natomgamma_max; // allocated size of gamma + int gamma_nnz; // number of non-zero entries in gamma + double **gamma; // gamma element + int **gamma_row_index; // row (parameter) index + int **gamma_col_index; // column (descriptor) index + double *egradient; // energy gradient w.r.t. parameters // data structures for mliap neighbor list // only neighbors strictly inside descriptor cutoff - int nlistatoms; // current number of atoms in neighborlist - int nlistatoms_max; // allocated size of descriptor array - int natomneigh_max; // allocated size of atom neighbor arrays - int *numneighs; // neighbors count for each atom - int *iatoms; // index of each atom - int *ielems; // element of each atom - int nneigh_max; // number of ij neighbors allocated - int *jatoms; // index of each neighbor - int *jelems; // element of each neighbor - double **rij; // distance vector of each neighbor - double ***graddesc; // descriptor gradient w.r.t. each neighbor - int eflag; // indicates if energy is needed - int vflag; // indicates if virial is needed - class PairMLIAP *pairmliap; // access to pair tally functions + int nlistatoms; // current number of atoms in neighborlist + int nlistatoms_max; // allocated size of descriptor array + int natomneigh_max; // allocated size of atom neighbor arrays + int *numneighs; // neighbors count for each atom + int *iatoms; // index of each atom + int *ielems; // element of each atom + int nneigh_max; // number of ij neighbors allocated + int *jatoms; // index of each neighbor + int *jelems; // element of each neighbor + double **rij; // distance vector of each neighbor + double ***graddesc; // descriptor gradient w.r.t. each neighbor + int eflag; // indicates if energy is needed + int vflag; // indicates if virial is needed + class PairMLIAP *pairmliap; // access to pair tally functions private: class MLIAPModel *model; class MLIAPDescriptor *descriptor; int nmax; - class NeighList *list; // LAMMPS neighbor list - int *map; // map LAMMPS types to [0,nelements) - int gradgradflag; // 1 for graddesc, 0 for gamma - + class NeighList *list; // LAMMPS neighbor list + int *map; // map LAMMPS types to [0,nelements) + int gradgradflag; // 1 for graddesc, 0 for gamma }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/MLIAP/mliap_descriptor.h b/src/MLIAP/mliap_descriptor.h index 7f162d6ee4..d60315e597 100644 --- a/src/MLIAP/mliap_descriptor.h +++ b/src/MLIAP/mliap_descriptor.h @@ -18,27 +18,25 @@ namespace LAMMPS_NS { -class MLIAPDescriptor : protected Pointers { -public: - MLIAPDescriptor(LAMMPS*); +class MLIAPDescriptor : protected Pointers { + public: + MLIAPDescriptor(LAMMPS *); ~MLIAPDescriptor(); - virtual void compute_descriptors(class MLIAPData*)=0; - virtual void compute_forces(class MLIAPData*)=0; - virtual void compute_force_gradients(class MLIAPData*)=0; - virtual void compute_descriptor_gradients(class MLIAPData*)=0; - virtual void init()=0; - virtual double memory_usage()=0; - - int ndescriptors; // number of descriptors - int nelements; // # of unique elements - char **elements; // names of unique elements - double **cutsq; // nelem x nelem rcutsq values - double cutmax; // maximum cutoff needed -protected: + virtual void compute_descriptors(class MLIAPData *) = 0; + virtual void compute_forces(class MLIAPData *) = 0; + virtual void compute_force_gradients(class MLIAPData *) = 0; + virtual void compute_descriptor_gradients(class MLIAPData *) = 0; + virtual void init() = 0; + virtual double memory_usage() = 0; + int ndescriptors; // number of descriptors + int nelements; // # of unique elements + char **elements; // names of unique elements + double **cutsq; // nelem x nelem rcutsq values + double cutmax; // maximum cutoff needed + protected: }; -} +} // namespace LAMMPS_NS #endif - diff --git a/src/MLIAP/mliap_descriptor_snap.h b/src/MLIAP/mliap_descriptor_snap.h index 09cb56f445..d225c849ac 100644 --- a/src/MLIAP/mliap_descriptor_snap.h +++ b/src/MLIAP/mliap_descriptor_snap.h @@ -18,33 +18,32 @@ namespace LAMMPS_NS { -class MLIAPDescriptorSNAP : public MLIAPDescriptor { -public: - MLIAPDescriptorSNAP(LAMMPS*, char*); +class MLIAPDescriptorSNAP : public MLIAPDescriptor { + public: + MLIAPDescriptorSNAP(LAMMPS *, char *); ~MLIAPDescriptorSNAP(); - virtual void compute_descriptors(class MLIAPData*); - virtual void compute_forces(class MLIAPData*); - virtual void compute_force_gradients(class MLIAPData*); - virtual void compute_descriptor_gradients(class MLIAPData*); + virtual void compute_descriptors(class MLIAPData *); + virtual void compute_forces(class MLIAPData *); + virtual void compute_force_gradients(class MLIAPData *); + virtual void compute_descriptor_gradients(class MLIAPData *); virtual void init(); virtual double memory_usage(); double rcutfac; -protected: - class SNA* snaptr; + protected: + class SNA *snaptr; void read_paramfile(char *); - inline int equal(double* x,double* y); - inline double dist2(double* x,double* y); + inline int equal(double *x, double *y); + inline double dist2(double *x, double *y); - double *radelem; // element radii - double *wjelem; // elements weights + double *radelem; // element radii + double *wjelem; // elements weights int twojmax, switchflag, bzeroflag; int chemflag, bnormflag, wselfallflag; double rfac0, rmin0; }; -} +} // namespace LAMMPS_NS #endif - diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h index 98bae35d2f..bc64439b39 100644 --- a/src/MLIAP/mliap_model.h +++ b/src/MLIAP/mliap_model.h @@ -19,40 +19,38 @@ namespace LAMMPS_NS { class MLIAPModel : protected Pointers { -public: - MLIAPModel(LAMMPS*, char*); + public: + MLIAPModel(LAMMPS *, char *); ~MLIAPModel(); void set_ndescriptors(int); void set_nelements(int); - virtual int get_nparams()=0; - virtual int get_gamma_nnz(class MLIAPData*)=0; - virtual void compute_gradients(class MLIAPData*)=0; - virtual void compute_gradgrads(class MLIAPData*)=0; - virtual void compute_force_gradients(class MLIAPData*)=0; + virtual int get_nparams() = 0; + virtual int get_gamma_nnz(class MLIAPData *) = 0; + virtual void compute_gradients(class MLIAPData *) = 0; + virtual void compute_gradgrads(class MLIAPData *) = 0; + virtual void compute_force_gradients(class MLIAPData *) = 0; virtual void init(); - virtual double memory_usage()=0; - int nelements; // # of unique elements - int nonlinearflag; // 1 if gradient() requires descriptors - int ndescriptors; // number of descriptors - int nparams; // number of parameters per element + virtual double memory_usage() = 0; + int nelements; // # of unique elements + int nonlinearflag; // 1 if gradient() requires descriptors + int ndescriptors; // number of descriptors + int nparams; // number of parameters per element -protected: - virtual void read_coeffs(char *)=0; + protected: + virtual void read_coeffs(char *) = 0; }; class MLIAPModelSimple : public MLIAPModel { -public: - MLIAPModelSimple(LAMMPS*, char*); + public: + MLIAPModelSimple(LAMMPS *, char *); ~MLIAPModelSimple(); virtual double memory_usage(); -protected: - double **coeffelem; // element coefficients + protected: + double **coeffelem; // element coefficients virtual void read_coeffs(char *); - }; -} +} // namespace LAMMPS_NS #endif - diff --git a/src/MLIAP/mliap_model_linear.h b/src/MLIAP/mliap_model_linear.h index 1603f0cb53..f7b4e84a88 100644 --- a/src/MLIAP/mliap_model_linear.h +++ b/src/MLIAP/mliap_model_linear.h @@ -19,18 +19,18 @@ namespace LAMMPS_NS { class MLIAPModelLinear : public MLIAPModelSimple { -public: - MLIAPModelLinear(LAMMPS*, char* = nullptr); + public: + MLIAPModelLinear(LAMMPS *, char * = nullptr); ~MLIAPModelLinear(); virtual int get_nparams(); - virtual int get_gamma_nnz(class MLIAPData*); - virtual void compute_gradients(class MLIAPData*); - virtual void compute_gradgrads(class MLIAPData*); - virtual void compute_force_gradients(class MLIAPData*); -protected: + virtual int get_gamma_nnz(class MLIAPData *); + virtual void compute_gradients(class MLIAPData *); + virtual void compute_gradgrads(class MLIAPData *); + virtual void compute_force_gradients(class MLIAPData *); + + protected: }; -} +} // namespace LAMMPS_NS #endif - diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h index 0f04b09f9a..adbe93e9e2 100644 --- a/src/MLIAP/mliap_model_nn.h +++ b/src/MLIAP/mliap_model_nn.h @@ -19,50 +19,51 @@ namespace LAMMPS_NS { class MLIAPModelNN : public MLIAPModel { -public: - MLIAPModelNN(LAMMPS*, char* = nullptr); + public: + MLIAPModelNN(LAMMPS *, char * = nullptr); ~MLIAPModelNN(); virtual int get_nparams(); - virtual int get_gamma_nnz(class MLIAPData*); - virtual void compute_gradients(class MLIAPData*); - virtual void compute_gradgrads(class MLIAPData*); - virtual void compute_force_gradients(class MLIAPData*); + virtual int get_gamma_nnz(class MLIAPData *); + virtual void compute_gradients(class MLIAPData *); + virtual void compute_gradgrads(class MLIAPData *); + virtual void compute_force_gradients(class MLIAPData *); virtual double memory_usage(); - int nlayers; // number of layers per element + int nlayers; // number of layers per element -protected: - int *activation; // activation functions - int *nnodes; // number of nodes per layer - double ***scale; // element scale values - double **coeffelem; // element coefficients + protected: + int *activation; // activation functions + int *nnodes; // number of nodes per layer + double ***scale; // element scale values + double **coeffelem; // element coefficients virtual void read_coeffs(char *); - inline double sigm(double x, double &deriv) { - double expl = 1./(1.+exp(-x)); - deriv = expl*(1-expl); + inline double sigm(double x, double &deriv) + { + double expl = 1. / (1. + exp(-x)); + deriv = expl * (1 - expl); return expl; } - inline double tanh(double x, double &deriv) { - double expl = 2./(1.+exp(-2.*x))-1; - deriv = 1.-expl*expl; + inline double tanh(double x, double &deriv) + { + double expl = 2. / (1. + exp(-2. * x)) - 1; + deriv = 1. - expl * expl; return expl; } - inline double relu(double x, double &deriv) { + inline double relu(double x, double &deriv) + { if (x > 0) { - deriv = 1.; - return x; + deriv = 1.; + return x; } else { - deriv = 0.; - return 0; + deriv = 0.; + return 0; } } - }; -} +} // namespace LAMMPS_NS #endif - diff --git a/src/MLIAP/mliap_model_python.h b/src/MLIAP/mliap_model_python.h index f776b9a795..fc8ebeaa47 100644 --- a/src/MLIAP/mliap_model_python.h +++ b/src/MLIAP/mliap_model_python.h @@ -18,30 +18,27 @@ namespace LAMMPS_NS { - class MLIAPModelPython : public MLIAPModel { -public: - MLIAPModelPython(LAMMPS*, char* = NULL); + public: + MLIAPModelPython(LAMMPS *, char * = NULL); ~MLIAPModelPython(); virtual int get_nparams(); - virtual int get_gamma_nnz(class MLIAPData*); - virtual void compute_gradients(class MLIAPData*); - virtual void compute_gradgrads(class MLIAPData*); - virtual void compute_force_gradients(class MLIAPData*); + virtual int get_gamma_nnz(class MLIAPData *); + virtual void compute_gradients(class MLIAPData *); + virtual void compute_gradgrads(class MLIAPData *); + virtual void compute_force_gradients(class MLIAPData *); virtual double memory_usage(); - void connect_param_counts(); // If possible convert this to protected/private and - // and figure out how to declare cython fn - // load_from_python as a friend. + void connect_param_counts(); // If possible convert this to protected/private and + // and figure out how to declare cython fn + // load_from_python as a friend. int model_loaded; -protected: + protected: virtual void read_coeffs(char *); -private: - + private: }; -} +} // namespace LAMMPS_NS #endif - diff --git a/src/MLIAP/mliap_model_quadratic.h b/src/MLIAP/mliap_model_quadratic.h index eabb8acfbe..7c664b51cf 100644 --- a/src/MLIAP/mliap_model_quadratic.h +++ b/src/MLIAP/mliap_model_quadratic.h @@ -19,19 +19,18 @@ namespace LAMMPS_NS { class MLIAPModelQuadratic : public MLIAPModelSimple { -public: - MLIAPModelQuadratic(LAMMPS*, char* = nullptr); + public: + MLIAPModelQuadratic(LAMMPS *, char * = nullptr); ~MLIAPModelQuadratic(); virtual int get_nparams(); - virtual int get_gamma_nnz(class MLIAPData*); - virtual void compute_gradients(class MLIAPData*); - virtual void compute_gradgrads(class MLIAPData*); - virtual void compute_force_gradients(class MLIAPData*); + virtual int get_gamma_nnz(class MLIAPData *); + virtual void compute_gradients(class MLIAPData *); + virtual void compute_gradgrads(class MLIAPData *); + virtual void compute_force_gradients(class MLIAPData *); -protected: + protected: }; -} +} // namespace LAMMPS_NS #endif - diff --git a/src/MLIAP/pair_mliap.h b/src/MLIAP/pair_mliap.h index becd5a3b21..0de16d7122 100644 --- a/src/MLIAP/pair_mliap.h +++ b/src/MLIAP/pair_mliap.h @@ -25,29 +25,28 @@ PairStyle(mliap,PairMLIAP); namespace LAMMPS_NS { class PairMLIAP : public Pair { -public: + public: PairMLIAP(class LAMMPS *); ~PairMLIAP(); virtual void compute(int, int); void settings(int, char **); virtual void coeff(int, char **); - void e_tally(class MLIAPData*); - void v_tally(int, int, double*, double*); + void e_tally(class MLIAPData *); + void v_tally(int, int, double *, double *); virtual void init_style(); virtual double init_one(int, int); virtual double memory_usage(); - int *map; // mapping from atom types to elements + int *map; // mapping from atom types to elements -protected: + protected: virtual void allocate(); - class MLIAPModel* model; - class MLIAPDescriptor* descriptor; + class MLIAPModel *model; + class MLIAPDescriptor *descriptor; class MLIAPData *data; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h index 27cbd902f8..ed376b7c92 100644 --- a/src/MOLECULE/angle_charmm.h +++ b/src/MOLECULE/angle_charmm.h @@ -37,12 +37,12 @@ class AngleCharmm : public Angle { double single(int, int, int, int); protected: - double *k,*theta0,*k_ub,*r_ub; + double *k, *theta0, *k_ub, *r_ub; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h index 401c8314c3..24c58df336 100644 --- a/src/MOLECULE/angle_cosine.h +++ b/src/MOLECULE/angle_cosine.h @@ -42,7 +42,7 @@ class AngleCosine : public Angle { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/angle_cosine_delta.h b/src/MOLECULE/angle_cosine_delta.h index caee53ace6..715f9bb158 100644 --- a/src/MOLECULE/angle_cosine_delta.h +++ b/src/MOLECULE/angle_cosine_delta.h @@ -31,7 +31,7 @@ class AngleCosineDelta : public AngleCosineSquared { double single(int, int, int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/angle_cosine_periodic.h b/src/MOLECULE/angle_cosine_periodic.h index 8c12e5ff85..064b5b9886 100644 --- a/src/MOLECULE/angle_cosine_periodic.h +++ b/src/MOLECULE/angle_cosine_periodic.h @@ -38,12 +38,12 @@ class AngleCosinePeriodic : public Angle { protected: double *k; - int *multiplicity,*b; + int *multiplicity, *b; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h index 20ec3e4998..5fb7df3cd9 100644 --- a/src/MOLECULE/angle_cosine_squared.h +++ b/src/MOLECULE/angle_cosine_squared.h @@ -37,12 +37,12 @@ class AngleCosineSquared : public Angle { virtual double single(int, int, int, int); protected: - double *k,*theta0; + double *k, *theta0; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h index 05f78dc702..5afb3cf40d 100644 --- a/src/MOLECULE/angle_harmonic.h +++ b/src/MOLECULE/angle_harmonic.h @@ -37,12 +37,12 @@ class AngleHarmonic : public Angle { double single(int, int, int, int); protected: - double *k,*theta0; + double *k, *theta0; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h index 042662a5d8..cc7ce4235e 100644 --- a/src/MOLECULE/angle_table.h +++ b/src/MOLECULE/angle_table.h @@ -39,16 +39,16 @@ class AngleTable : public Angle { double single(int, int, int, int); protected: - int tabstyle,tablength; + int tabstyle, tablength; double *theta0; struct Table { - int ninput,fpflag; - double fplo,fphi,theta0; - double *afile,*efile,*ffile; - double *e2file,*f2file; - double delta,invdelta,deltasq6; - double *ang,*e,*de,*f,*df,*e2,*f2; + int ninput, fpflag; + double fplo, fphi, theta0; + double *afile, *efile, *ffile; + double *e2file, *f2file; + double delta, invdelta, deltasq6; + double *ang, *e, *de, *f, *df, *e2, *f2; }; int ntables; @@ -71,7 +71,7 @@ class AngleTable : public Angle { void u_lookup(int, double, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index 6f4397328c..e0a6b724a2 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -36,16 +36,16 @@ class AtomVecAngle : public AtomVec { void data_atom_post(int); private: - int *num_bond,*num_angle; - int **bond_type,**angle_type; + int *num_bond, *num_angle; + int **bond_type, **angle_type; int **nspecial; - int any_bond_negative,any_angle_negative; - int bond_per_atom,angle_per_atom; - int *bond_negative,*angle_negative; + int any_bond_negative, any_angle_negative; + int bond_per_atom, angle_per_atom; + int *bond_negative, *angle_negative; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index e52c55723d..7cfe7fee0f 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -45,7 +45,7 @@ class AtomVecBond : public AtomVec { int *bond_negative; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 4c49ea3c82..e44e119e67 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -36,17 +36,16 @@ class AtomVecFull : public AtomVec { void data_atom_post(int); private: - int *num_bond,*num_angle,*num_dihedral,*num_improper; - int **bond_type,**angle_type,**dihedral_type,**improper_type; + int *num_bond, *num_angle, *num_dihedral, *num_improper; + int **bond_type, **angle_type, **dihedral_type, **improper_type; int **nspecial; - int any_bond_negative,any_angle_negative, - any_dihedral_negative,any_improper_negative; - int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; - int *bond_negative,*angle_negative,*dihedral_negative,*improper_negative; + int any_bond_negative, any_angle_negative, any_dihedral_negative, any_improper_negative; + int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; + int *bond_negative, *angle_negative, *dihedral_negative, *improper_negative; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index 02b01e4e12..0a3be0d183 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -36,17 +36,16 @@ class AtomVecMolecular : public AtomVec { void data_atom_post(int); private: - int *num_bond,*num_angle,*num_dihedral,*num_improper; - int **bond_type,**angle_type,**dihedral_type,**improper_type; + int *num_bond, *num_angle, *num_dihedral, *num_improper; + int **bond_type, **angle_type, **dihedral_type, **improper_type; int **nspecial; - int any_bond_negative,any_angle_negative, - any_dihedral_negative,any_improper_negative; - int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; - int *bond_negative,*angle_negative,*dihedral_negative,*improper_negative; + int any_bond_negative, any_angle_negative, any_dihedral_negative, any_improper_negative; + int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; + int *bond_negative, *angle_negative, *dihedral_negative, *improper_negative; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index 24c9e4e472..a9b6e4bb96 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -36,10 +36,10 @@ class AtomVecTemplate : public AtomVec { void data_atom_post(int); private: - int *molindex,*molatom; + int *molindex, *molatom; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/bond_gromos.h b/src/MOLECULE/bond_gromos.h index 71003d4c70..e3fd810133 100644 --- a/src/MOLECULE/bond_gromos.h +++ b/src/MOLECULE/bond_gromos.h @@ -38,12 +38,12 @@ class BondGromos : public Bond { virtual void *extract(const char *, int &); protected: - double *k,*r0; + double *k, *r0; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h index 295428e516..472b2eac3f 100644 --- a/src/MOLECULE/bond_harmonic.h +++ b/src/MOLECULE/bond_harmonic.h @@ -38,12 +38,12 @@ class BondHarmonic : public Bond { virtual void *extract(const char *, int &); protected: - double *k,*r0; + double *k, *r0; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h index a1fde70f73..db05bf8d30 100644 --- a/src/MOLECULE/bond_morse.h +++ b/src/MOLECULE/bond_morse.h @@ -38,12 +38,12 @@ class BondMorse : public Bond { virtual void *extract(const char *, int &); protected: - double *d0,*alpha,*r0; + double *d0, *alpha, *r0; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/bond_nonlinear.h b/src/MOLECULE/bond_nonlinear.h index b58e163d7b..6262788292 100644 --- a/src/MOLECULE/bond_nonlinear.h +++ b/src/MOLECULE/bond_nonlinear.h @@ -38,12 +38,12 @@ class BondNonlinear : public Bond { virtual void *extract(const char *, int &); protected: - double *epsilon,*r0,*lamda; + double *epsilon, *r0, *lamda; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h index c55bb473f1..bde3353c38 100644 --- a/src/MOLECULE/bond_quartic.h +++ b/src/MOLECULE/bond_quartic.h @@ -39,12 +39,12 @@ class BondQuartic : public Bond { protected: double TWO_1_3; - double *k,*b1,*b2,*rc,*u0; + double *k, *b1, *b2, *rc, *u0; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h index 7831104467..4ac22c6cdd 100644 --- a/src/MOLECULE/bond_table.h +++ b/src/MOLECULE/bond_table.h @@ -39,17 +39,17 @@ class BondTable : public Bond { double single(int, double, int, int, double &); protected: - int tabstyle,tablength; + int tabstyle, tablength; double *r0; struct Table { - int ninput,fpflag; - double fplo,fphi,r0; - double lo,hi; - double *rfile,*efile,*ffile; - double *e2file,*f2file; - double delta,invdelta,deltasq6; - double *r,*e,*de,*f,*df,*e2,*f2; + int ninput, fpflag; + double fplo, fphi, r0; + double lo, hi; + double *rfile, *efile, *ffile; + double *e2file, *f2file; + double delta, invdelta, deltasq6; + double *r, *e, *de, *f, *df, *e2, *f2; }; int ntables; @@ -72,7 +72,7 @@ class BondTable : public Bond { void u_lookup(int, double, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h index bbcb1271ae..2da2c8d95d 100644 --- a/src/MOLECULE/dihedral_charmm.h +++ b/src/MOLECULE/dihedral_charmm.h @@ -36,15 +36,15 @@ class DihedralCharmm : public Dihedral { void write_data(FILE *); protected: - double *k,*weight,*cos_shift,*sin_shift; - int *multiplicity,*shift; - double **lj14_1,**lj14_2,**lj14_3,**lj14_4; - int implicit,weightflag; + double *k, *weight, *cos_shift, *sin_shift; + int *multiplicity, *shift; + double **lj14_1, **lj14_2, **lj14_3, **lj14_4; + int implicit, weightflag; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/dihedral_charmmfsw.h b/src/MOLECULE/dihedral_charmmfsw.h index ed391ea525..b8b8bcd113 100644 --- a/src/MOLECULE/dihedral_charmmfsw.h +++ b/src/MOLECULE/dihedral_charmmfsw.h @@ -36,19 +36,19 @@ class DihedralCharmmfsw : public Dihedral { void write_data(FILE *); protected: - int implicit,weightflag,dihedflag; - double cut_lj_inner14,cut_lj14,cut_coul14; - double evdwl14_12,evdwl14_6,cut_coulinv14; - double cut_lj_inner3inv,cut_lj_inner6inv,cut_lj3inv,cut_lj6inv; + int implicit, weightflag, dihedflag; + double cut_lj_inner14, cut_lj14, cut_coul14; + double evdwl14_12, evdwl14_6, cut_coulinv14; + double cut_lj_inner3inv, cut_lj_inner6inv, cut_lj3inv, cut_lj6inv; - double *k,*weight,*cos_shift,*sin_shift; - int *multiplicity,*shift; - double **lj14_1,**lj14_2,**lj14_3,**lj14_4; + double *k, *weight, *cos_shift, *sin_shift; + int *multiplicity, *shift; + double **lj14_1, **lj14_2, **lj14_3, **lj14_4; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h index 950a9711c9..026b7015dd 100644 --- a/src/MOLECULE/dihedral_harmonic.h +++ b/src/MOLECULE/dihedral_harmonic.h @@ -35,13 +35,13 @@ class DihedralHarmonic : public Dihedral { void write_data(FILE *); protected: - double *k,*cos_shift,*sin_shift; - int *sign,*multiplicity; + double *k, *cos_shift, *sin_shift; + int *sign, *multiplicity; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/dihedral_helix.h b/src/MOLECULE/dihedral_helix.h index 6f82efd0b8..dcc8cb693d 100644 --- a/src/MOLECULE/dihedral_helix.h +++ b/src/MOLECULE/dihedral_helix.h @@ -35,12 +35,12 @@ class DihedralHelix : public Dihedral { void write_data(FILE *); protected: - double *aphi,*bphi,*cphi; + double *aphi, *bphi, *cphi; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index 6d6768ec95..ecba11dc7b 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -35,12 +35,12 @@ class DihedralMultiHarmonic : public Dihedral { void write_data(FILE *); protected: - double *a1,*a2,*a3,*a4,*a5; + double *a1, *a2, *a3, *a4, *a5; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index 1ed80df7f1..4dc112fb7a 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -35,12 +35,12 @@ class DihedralOPLS : public Dihedral { void write_data(FILE *); protected: - double *k1,*k2,*k3,*k4; + double *k1, *k2, *k3, *k4; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/fix_cmap.h b/src/MOLECULE/fix_cmap.h index c5e92fdf03..afd6700c04 100644 --- a/src/MOLECULE/fix_cmap.h +++ b/src/MOLECULE/fix_cmap.h @@ -65,10 +65,10 @@ class FixCMAP : public Fix { double memory_usage(); private: - int nprocs,me; - int newton_bond,eflag_caller; - int ctype,ilevel_respa; - int ncrosstermtypes,crossterm_per_atom,maxcrossterm; + int nprocs, me; + int newton_bond, eflag_caller; + int ctype, ilevel_respa; + int ncrosstermtypes, crossterm_per_atom, maxcrossterm; int ncrosstermlist; bigint ncmap; @@ -77,12 +77,12 @@ class FixCMAP : public Fix { int nmax_previous; int *num_crossterm; int **crossterm_type; - tagint **crossterm_atom1,**crossterm_atom2,**crossterm_atom3; - tagint **crossterm_atom4,**crossterm_atom5; + tagint **crossterm_atom1, **crossterm_atom2, **crossterm_atom3; + tagint **crossterm_atom4, **crossterm_atom5; - double E,dEdPhi,dEdPsi; + double E, dEdPhi, dEdPsi; double ecmap; - double fcmap[4],cij[4][4]; + double fcmap[4], cij[4][4]; double *g_axis; // CMAP grid points obtained from external file @@ -91,7 +91,7 @@ class FixCMAP : public Fix { // partial derivatives and cross-derivatives of the grid data - double ***d1cmapgrid,***d2cmapgrid,***d12cmapgrid; + double ***d1cmapgrid, ***d2cmapgrid, ***d12cmapgrid; // read map grid data @@ -112,8 +112,8 @@ class FixCMAP : public Fix { // calculate dihedral angles - double dihedral_angle_atan2(double, double, double, double, double, double, - double, double, double, double); + double dihedral_angle_atan2(double, double, double, double, double, double, double, double, + double, double); // calculate bicubic interpolation coefficient matrix c_ij @@ -121,10 +121,9 @@ class FixCMAP : public Fix { // perform bicubic interpolation at point of interest - void bc_interpol(double, double, int, int, double *, double *, double *, - double *); + void bc_interpol(double, double, int, int, double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index 6dd9cde021..a4313e66b9 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -36,12 +36,12 @@ class ImproperCvff : public Improper { protected: double *k; - int *sign,*multiplicity; + int *sign, *multiplicity; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h index 8bbfcd81de..0ac3792e9b 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -35,12 +35,12 @@ class ImproperHarmonic : public Improper { void write_data(FILE *); protected: - double *k,*chi; + double *k, *chi; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h index 7c74bc1fea..7dfbfb6c0f 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -40,7 +40,7 @@ class ImproperUmbrella : public Improper { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.h b/src/MOLECULE/pair_hbond_dreiding_lj.h index 8ca497062b..90f72daccf 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.h +++ b/src/MOLECULE/pair_hbond_dreiding_lj.h @@ -36,31 +36,31 @@ class PairHbondDreidingLJ : public Pair { virtual double single(int, int, int, int, double, double, double, double &); protected: - double cut_inner_global,cut_outer_global,cut_angle_global; + double cut_inner_global, cut_outer_global, cut_angle_global; int ap_global; struct Param { - double epsilon,sigma; - double lj1,lj2,lj3,lj4; - double d0,alpha,r0; + double epsilon, sigma; + double lj1, lj2, lj3, lj4; + double d0, alpha, r0; double morse1; double denom_vdw; - double cut_inner,cut_outer,cut_innersq,cut_outersq,cut_angle,offset; + double cut_inner, cut_outer, cut_innersq, cut_outersq, cut_angle, offset; int ap; }; - Param *params; // parameter set for an I-J-K interaction - int nparams; // number of parameters read + Param *params; // parameter set for an I-J-K interaction + int nparams; // number of parameters read int maxparam; - int *donor; // 1 if this type is ever a donor, else 0 - int *acceptor; // 1 if this type is ever an acceptor, else 0 - int ***type2param; // mapping from D,A,H to params, -1 if no map + int *donor; // 1 if this type is ever a donor, else 0 + int *acceptor; // 1 if this type is ever an acceptor, else 0 + int ***type2param; // mapping from D,A,H to params, -1 if no map void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.h b/src/MOLECULE/pair_hbond_dreiding_morse.h index 7a40517407..8a5139a1f0 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.h +++ b/src/MOLECULE/pair_hbond_dreiding_morse.h @@ -27,14 +27,14 @@ namespace LAMMPS_NS { class PairHbondDreidingMorse : public PairHbondDreidingLJ { public: PairHbondDreidingMorse(class LAMMPS *); - virtual ~PairHbondDreidingMorse() {}; + virtual ~PairHbondDreidingMorse(){}; virtual void compute(int, int); void coeff(int, char **); void init_style(); double single(int, int, int, int, double, double, double, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h index 4c5bf0acde..5389377739 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h @@ -44,17 +44,17 @@ class PairLJCharmmCoulCharmm : public Pair { protected: int implicit; - double cut_lj_inner,cut_lj,cut_coul_inner,cut_coul; - double cut_lj_innersq,cut_ljsq,cut_coul_innersq,cut_coulsq,cut_bothsq; - double denom_lj,denom_coul; - double **epsilon,**sigma,**eps14,**sigma14; - double **lj1,**lj2,**lj3,**lj4; - double **lj14_1,**lj14_2,**lj14_3,**lj14_4; + double cut_lj_inner, cut_lj, cut_coul_inner, cut_coul; + double cut_lj_innersq, cut_ljsq, cut_coul_innersq, cut_coulsq, cut_bothsq; + double denom_lj, denom_coul; + double **epsilon, **sigma, **eps14, **sigma14; + double **lj1, **lj2, **lj3, **lj4; + double **lj14_1, **lj14_2, **lj14_3, **lj14_4; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h index 8a761c19c1..c51b95ac6b 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h @@ -31,7 +31,7 @@ class PairLJCharmmCoulCharmmImplicit : public PairLJCharmmCoulCharmm { double single(int, int, int, int, double, double, double, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h index 3c5c21cc84..800440183e 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h @@ -46,20 +46,20 @@ class PairLJCharmmfswCoulCharmmfsh : public Pair { int implicit; int dihedflag; - double cut_lj_inner,cut_lj,cut_coul,cut_coulinv,cut_ljinv,cut_lj_innerinv; - double cut_lj_innersq,cut_ljsq,cut_coulsq,cut_bothsq; - double cut_lj3inv,cut_lj_inner3inv,cut_lj3,cut_lj_inner3; - double cut_lj6inv,cut_lj_inner6inv,cut_lj6,cut_lj_inner6; - double denom_lj,denom_lj12,denom_lj6; + double cut_lj_inner, cut_lj, cut_coul, cut_coulinv, cut_ljinv, cut_lj_innerinv; + double cut_lj_innersq, cut_ljsq, cut_coulsq, cut_bothsq; + double cut_lj3inv, cut_lj_inner3inv, cut_lj3, cut_lj_inner3; + double cut_lj6inv, cut_lj_inner6inv, cut_lj6, cut_lj_inner6; + double denom_lj, denom_lj12, denom_lj6; - double **epsilon,**sigma,**eps14,**sigma14; - double **lj1,**lj2,**lj3,**lj4; - double **lj14_1,**lj14_2,**lj14_3,**lj14_4; + double **epsilon, **sigma, **eps14, **sigma14; + double **lj1, **lj2, **lj3, **lj4; + double **lj14_1, **lj14_2, **lj14_3, **lj14_4; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.h b/src/MOLECULE/pair_lj_cut_tip4p_cut.h index 45f041dc94..89cc00b32d 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.h +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.h @@ -43,27 +43,27 @@ class PairLJCutTIP4PCut : public Pair { double memory_usage(); protected: - double cut_lj_global,cut_coul_global; - double cut_coul,cut_coulsq; - double cut_coulsqplus; // extended value for cut_coulsq - double **cut_lj,**cut_ljsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double cut_lj_global, cut_coul_global; + double cut_coul, cut_coulsq; + double cut_coulsqplus; // extended value for cut_coulsq + double **cut_lj, **cut_ljsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; - int typeH,typeO; // atom types of TIP4P water H and O atoms - int typeA,typeB; // angle and bond types of TIP4P water - double alpha; // geometric constraint parameter for TIP4P + int typeH, typeO; // atom types of TIP4P water H and O atoms + int typeA, typeB; // angle and bond types of TIP4P water + double alpha; // geometric constraint parameter for TIP4P double qdist; - int nmax; // info on off-oxygen charge sites - int **hneigh; // 0,1 = indices of 2 H associated with O - // 2 = 0 if site loc not yet computed, 1 if yes - double **newsite; // locations of charge sites + int nmax; // info on off-oxygen charge sites + int **hneigh; // 0,1 = indices of 2 H associated with O + // 2 = 0 if site loc not yet computed, 1 if yes + double **newsite; // locations of charge sites void allocate(); void compute_newsite(double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MOLECULE/pair_tip4p_cut.h b/src/MOLECULE/pair_tip4p_cut.h index d79e338e40..b5f5c02ede 100644 --- a/src/MOLECULE/pair_tip4p_cut.h +++ b/src/MOLECULE/pair_tip4p_cut.h @@ -41,23 +41,23 @@ class PairTIP4PCut : public Pair { protected: double cut_coul_global; - double cut_coul,cut_coulsq; - double cut_coulsqplus; // extended value for cut_coulsq + double cut_coul, cut_coulsq; + double cut_coulsqplus; // extended value for cut_coulsq - int typeH,typeO; // atom types of TIP4P water H and O atoms - int typeA,typeB; // angle and bond types of TIP4P water - double alpha; // geometric constraint parameter for TIP4P + int typeH, typeO; // atom types of TIP4P water H and O atoms + int typeA, typeB; // angle and bond types of TIP4P water + double alpha; // geometric constraint parameter for TIP4P double qdist; - int nmax; // info on off-oxygen charge sites - int **hneigh; // 0,1 = indices of 2 H associated with O - // 2 = 0 if site loc not yet computed, 1 if yes - double **newsite; // locations of charge sites + int nmax; // info on off-oxygen charge sites + int **hneigh; // 0,1 = indices of 2 H associated with O + // 2 = 0 if site loc not yet computed, 1 if yes + double **newsite; // locations of charge sites void allocate(); void compute_newsite(double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h index 4338ae6203..9ba2a7f0e5 100644 --- a/src/MPIIO/dump_atom_mpiio.h +++ b/src/MPIIO/dump_atom_mpiio.h @@ -31,14 +31,14 @@ class DumpAtomMPIIO : public DumpAtom { virtual ~DumpAtomMPIIO(); protected: - - bigint sumFileSize; // size in bytes of the file up through this rank offset from the end of the header data - char *headerBuffer; // buffer for holding header data + bigint + sumFileSize; // size in bytes of the file up through this rank offset from the end of the header data + char *headerBuffer; // buffer for holding header data MPI_File mpifh; - MPI_Offset mpifo,offsetFromHeader,headerSize, currentFileSize; - int performEstimate; // switch for write_data and write_header methods to use for gathering data and detemining filesize for preallocation vs actually writing the data - char *filecurrent; // name of file for this round (with % and * replaced) + MPI_Offset mpifo, offsetFromHeader, headerSize, currentFileSize; + int performEstimate; // switch for write_data and write_header methods to use for gathering data and detemining filesize for preallocation vs actually writing the data + char *filecurrent; // name of file for this round (with % and * replaced) virtual void openfile(); virtual void write_header(bigint); @@ -47,28 +47,26 @@ class DumpAtomMPIIO : public DumpAtom { virtual void init_style(); typedef void (DumpAtomMPIIO::*FnPtrHeader)(bigint); - FnPtrHeader header_choice; // ptr to write header functions + FnPtrHeader header_choice; // ptr to write header functions void header_binary(bigint); void header_binary_triclinic(bigint); void header_item(bigint); void header_item_triclinic(bigint); #if defined(_OPENMP) - int convert_string_omp(int, double *); // multithreaded version of convert_string - int convert_image_omp(int, double *); // multithreaded version of convert_image - int convert_noimage_omp(int, double *); // multithreaded version of convert_noimage + int convert_string_omp(int, double *); // multithreaded version of convert_string + int convert_image_omp(int, double *); // multithreaded version of convert_image + int convert_noimage_omp(int, double *); // multithreaded version of convert_noimage #endif int convert_string(int, double *); typedef void (DumpAtomMPIIO::*FnPtrData)(int, double *); - FnPtrData write_choice; // ptr to write data functions + FnPtrData write_choice; // ptr to write data functions void write_binary(int, double *); void write_string(int, double *); - - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MPIIO/dump_cfg_mpiio.h b/src/MPIIO/dump_cfg_mpiio.h index 2599ba77b6..89597e2d1c 100644 --- a/src/MPIIO/dump_cfg_mpiio.h +++ b/src/MPIIO/dump_cfg_mpiio.h @@ -30,16 +30,17 @@ class DumpCFGMPIIO : public DumpCFG { virtual ~DumpCFGMPIIO(); protected: - bigint sumFileSize; // size in bytes of the file up through this rank offset from the end of the header data - char *headerBuffer; // buffer for holding header data + bigint + sumFileSize; // size in bytes of the file up through this rank offset from the end of the header data + char *headerBuffer; // buffer for holding header data MPI_File mpifh; - MPI_Offset mpifo,offsetFromHeader,headerSize, currentFileSize; - int performEstimate; // switch for write_data and write_header methods to use for gathering data and detemining filesize for preallocation vs actually writing the data - char *filecurrent; // name of file for this round (with % and * replaced) + MPI_Offset mpifo, offsetFromHeader, headerSize, currentFileSize; + int performEstimate; // switch for write_data and write_header methods to use for gathering data and detemining filesize for preallocation vs actually writing the data + char *filecurrent; // name of file for this round (with % and * replaced) #if defined(_OPENMP) - int convert_string_omp(int, double *); // multithreaded version of convert_string + int convert_string_omp(int, double *); // multithreaded version of convert_string #endif virtual void openfile(); @@ -49,11 +50,11 @@ class DumpCFGMPIIO : public DumpCFG { virtual void write_data(int, double *); typedef void (DumpCFGMPIIO::*FnPtrData)(int, double *); - FnPtrData write_choice; // ptr to write data functions + FnPtrData write_choice; // ptr to write data functions void write_string(int, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h index 6151a301b1..bd56c105dd 100644 --- a/src/MPIIO/dump_custom_mpiio.h +++ b/src/MPIIO/dump_custom_mpiio.h @@ -30,17 +30,17 @@ class DumpCustomMPIIO : public DumpCustom { virtual ~DumpCustomMPIIO(); protected: - - bigint sumFileSize; // size in bytes of the file up through this rank offset from the end of the header data - char *headerBuffer; // buffer for holding header data + bigint + sumFileSize; // size in bytes of the file up through this rank offset from the end of the header data + char *headerBuffer; // buffer for holding header data MPI_File mpifh; - MPI_Offset mpifo,offsetFromHeader,headerSize, currentFileSize; - int performEstimate; // switch for write_data and write_header methods to use for gathering data and detemining filesize for preallocation vs actually writing the data - char *filecurrent; // name of file for this round (with % and * replaced) + MPI_Offset mpifo, offsetFromHeader, headerSize, currentFileSize; + int performEstimate; // switch for write_data and write_header methods to use for gathering data and detemining filesize for preallocation vs actually writing the data + char *filecurrent; // name of file for this round (with % and * replaced) #if defined(_OPENMP) - int convert_string_omp(int, double *); // multithreaded version of convert_string + int convert_string_omp(int, double *); // multithreaded version of convert_string #endif virtual void openfile(); @@ -50,19 +50,19 @@ class DumpCustomMPIIO : public DumpCustom { virtual void init_style(); typedef void (DumpCustomMPIIO::*FnPtrHeader)(bigint); - FnPtrHeader header_choice; // ptr to write header functions + FnPtrHeader header_choice; // ptr to write header functions void header_binary(bigint); void header_binary_triclinic(bigint); void header_item(bigint); void header_item_triclinic(bigint); typedef void (DumpCustomMPIIO::*FnPtrData)(int, double *); - FnPtrData write_choice; // ptr to write data functions + FnPtrData write_choice; // ptr to write data functions void write_binary(int, double *); void write_string(int, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h index e84077f3d2..e6ed5b60a7 100644 --- a/src/MPIIO/dump_xyz_mpiio.h +++ b/src/MPIIO/dump_xyz_mpiio.h @@ -30,17 +30,17 @@ class DumpXYZMPIIO : public DumpXYZ { virtual ~DumpXYZMPIIO(); protected: - - bigint sumFileSize; // size in bytes of the file up through this rank offset from the end of the header data - char *headerBuffer; // buffer for holding header data + bigint + sumFileSize; // size in bytes of the file up through this rank offset from the end of the header data + char *headerBuffer; // buffer for holding header data MPI_File mpifh; - MPI_Offset mpifo,offsetFromHeader,headerSize, currentFileSize; - int performEstimate; // switch for write_data and write_header methods to use for gathering data and detemining filesize for preallocation vs actually writing the data - char *filecurrent; // name of file for this round (with % and * replaced) + MPI_Offset mpifo, offsetFromHeader, headerSize, currentFileSize; + int performEstimate; // switch for write_data and write_header methods to use for gathering data and detemining filesize for preallocation vs actually writing the data + char *filecurrent; // name of file for this round (with % and * replaced) #if defined(_OPENMP) - int convert_string_omp(int, double *); // multithreaded version of convert_string + int convert_string_omp(int, double *); // multithreaded version of convert_string #endif virtual void openfile(); @@ -51,12 +51,11 @@ class DumpXYZMPIIO : public DumpXYZ { virtual void init_style(); typedef void (DumpXYZMPIIO::*FnPtrData)(int, double *); - FnPtrData write_choice; // ptr to write data functions + FnPtrData write_choice; // ptr to write data functions void write_string(int, double *); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/MPIIO/restart_mpiio.h b/src/MPIIO/restart_mpiio.h index f3594573be..73e2cb3636 100644 --- a/src/MPIIO/restart_mpiio.h +++ b/src/MPIIO/restart_mpiio.h @@ -18,10 +18,10 @@ namespace LAMMPS_NS { -class RestartMPIIO : protected Pointers { +class RestartMPIIO : protected Pointers { private: - MPI_File mpifh; - int nprocs, myrank; + MPI_File mpifh; + int nprocs, myrank; public: int mpiio_exists; @@ -35,7 +35,7 @@ class RestartMPIIO : protected Pointers { void close(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/MSCG/fix_mscg.h b/src/MSCG/fix_mscg.h index be2c9b36a9..9d6c392f5a 100644 --- a/src/MSCG/fix_mscg.h +++ b/src/MSCG/fix_mscg.h @@ -35,18 +35,18 @@ class FixMSCG : public Fix { void post_run(); private: - int range_flag,name_flag,me,nprocs; - int nframes,n_frames,block_size,n_cg_sites,n_cg_types,*cg_site_types; - int max_partners_bond,max_partners_angle,max_partners_dihedral; - unsigned *n_partners_bond,*n_partners_angle,*n_partners_dihedral; - unsigned **partners_bond,**partners_angle,**partners_dihedral; - double *x1d,*f1d,**f; + int range_flag, name_flag, me, nprocs; + int nframes, n_frames, block_size, n_cg_sites, n_cg_types, *cg_site_types; + int max_partners_bond, max_partners_angle, max_partners_dihedral; + unsigned *n_partners_bond, *n_partners_angle, *n_partners_dihedral; + unsigned **partners_bond, **partners_angle, **partners_dihedral; + double *x1d, *f1d, **f; double box_half_lengths[3]; char **type_names; void *mscg_struct; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/OPT/pair_eam_alloy_opt.h b/src/OPT/pair_eam_alloy_opt.h index 381c74ed72..c2f12c5a9c 100644 --- a/src/OPT/pair_eam_alloy_opt.h +++ b/src/OPT/pair_eam_alloy_opt.h @@ -31,7 +31,7 @@ class PairEAMAlloyOpt : public PairEAMAlloy, public PairEAMOpt { virtual ~PairEAMAlloyOpt() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/OPT/pair_eam_fs_opt.h b/src/OPT/pair_eam_fs_opt.h index ebbdb058b1..4a11309a7a 100644 --- a/src/OPT/pair_eam_fs_opt.h +++ b/src/OPT/pair_eam_fs_opt.h @@ -31,7 +31,7 @@ class PairEAMFSOpt : public PairEAMFS, public PairEAMOpt { virtual ~PairEAMFSOpt() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/OPT/pair_eam_opt.h b/src/OPT/pair_eam_opt.h index 6ba3f04a49..e00e4ec842 100644 --- a/src/OPT/pair_eam_opt.h +++ b/src/OPT/pair_eam_opt.h @@ -33,10 +33,10 @@ class PairEAMOpt : virtual public PairEAM { void compute(int, int); private: - template < int EVFLAG, int EFLAG, int NEWTON_PAIR > void eval(); + template void eval(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.h b/src/OPT/pair_lj_charmm_coul_long_opt.h index 5c4fb0c380..db03cfc9af 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.h +++ b/src/OPT/pair_lj_charmm_coul_long_opt.h @@ -30,10 +30,10 @@ class PairLJCharmmCoulLongOpt : public PairLJCharmmCoulLong { void compute(int, int); private: - template < int EVFLAG, int EFLAG, int NEWTON_PAIR > void eval(); + template void eval(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/OPT/pair_lj_cut_coul_long_opt.h b/src/OPT/pair_lj_cut_coul_long_opt.h index d800311a33..101223131f 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.h +++ b/src/OPT/pair_lj_cut_coul_long_opt.h @@ -30,12 +30,10 @@ class PairLJCutCoulLongOpt : public PairLJCutCoulLong { virtual void compute(int, int); protected: - template - void eval(); + template void eval(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/OPT/pair_lj_cut_opt.h b/src/OPT/pair_lj_cut_opt.h index 1c7051ecb8..710455aa93 100644 --- a/src/OPT/pair_lj_cut_opt.h +++ b/src/OPT/pair_lj_cut_opt.h @@ -30,10 +30,10 @@ class PairLJCutOpt : public PairLJCut { void compute(int, int); private: - template < int EVFLAG, int EFLAG, int NEWTON_PAIR > void eval(); + template void eval(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.h b/src/OPT/pair_lj_cut_tip4p_long_opt.h index 1ddcaa66e1..823ff6f3af 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.h +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.h @@ -24,22 +24,20 @@ PairStyle(lj/cut/tip4p/long/opt,PairLJCutTIP4PLongOpt); namespace LAMMPS_NS { - class PairLJCutTIP4PLongOpt : public PairLJCutTIP4PLong { +class PairLJCutTIP4PLongOpt : public PairLJCutTIP4PLong { public: - PairLJCutTIP4PLongOpt(class LAMMPS *); - virtual ~PairLJCutTIP4PLongOpt() {}; + PairLJCutTIP4PLongOpt(class LAMMPS *); + virtual ~PairLJCutTIP4PLongOpt(){}; virtual void compute(int, int); virtual double memory_usage(); protected: - template < const int, const int, const int, const int > - void eval(); - void compute_newsite_opt(const double *, const double *, - const double *, double *) const; + template void eval(); + void compute_newsite_opt(const double *, const double *, const double *, double *) const; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/OPT/pair_lj_long_coul_long_opt.h b/src/OPT/pair_lj_long_coul_long_opt.h index 97288ad4d2..c9e2c8b78e 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.h +++ b/src/OPT/pair_lj_long_coul_long_opt.h @@ -28,21 +28,19 @@ class PairLJLongCoulLongOpt : public PairLJLongCoulLong { public: PairLJLongCoulLongOpt(class LAMMPS *); virtual void compute(int, int); - virtual void compute_outer(int,int); + virtual void compute_outer(int, int); protected: - template + template void eval(); - template + template void eval_outer(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/OPT/pair_morse_opt.h b/src/OPT/pair_morse_opt.h index f96922879d..8fe942550b 100644 --- a/src/OPT/pair_morse_opt.h +++ b/src/OPT/pair_morse_opt.h @@ -30,10 +30,10 @@ class PairMorseOpt : public PairMorse { void compute(int, int); private: - template < int EVFLAG, int EFLAG, int NEWTON_PAIR > void eval(); + template void eval(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/OPT/pair_ufm_opt.h b/src/OPT/pair_ufm_opt.h index 09be6fe0f6..1758d06131 100644 --- a/src/OPT/pair_ufm_opt.h +++ b/src/OPT/pair_ufm_opt.h @@ -36,10 +36,10 @@ class PairUFMOpt : public PairUFM { void compute(int, int); private: - template < int EVFLAG, int EFLAG, int NEWTON_PAIR > void eval(); + template void eval(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index 7c287f3392..6a1571574c 100644 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -35,12 +35,11 @@ class AtomVecPeri : public AtomVec { void pack_property_atom(int, double *, int, int); private: - double *rmass,*vfrac,*s0; + double *rmass, *vfrac, *s0; double **x0; - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PERI/compute_damage_atom.h b/src/PERI/compute_damage_atom.h index 433c1d5de8..5a24f5e015 100644 --- a/src/PERI/compute_damage_atom.h +++ b/src/PERI/compute_damage_atom.h @@ -38,7 +38,7 @@ class ComputeDamageAtom : public Compute { int ifix_peri; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PERI/compute_dilatation_atom.h b/src/PERI/compute_dilatation_atom.h index f905a2b5b9..142d581968 100644 --- a/src/PERI/compute_dilatation_atom.h +++ b/src/PERI/compute_dilatation_atom.h @@ -29,6 +29,7 @@ class ComputeDilatationAtom : public Compute { friend class PairPeriLPS; friend class PairPeriVES; friend class PairPeriEPS; + public: ComputeDilatationAtom(class LAMMPS *, int, char **); ~ComputeDilatationAtom(); @@ -39,10 +40,10 @@ class ComputeDilatationAtom : public Compute { private: int nmax; double *dilatation; - int isPMB,isLPS,isVES,isEPS; + int isPMB, isLPS, isVES, isEPS; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PERI/compute_plasticity_atom.h b/src/PERI/compute_plasticity_atom.h index 9d550eabae..d63de39f91 100644 --- a/src/PERI/compute_plasticity_atom.h +++ b/src/PERI/compute_plasticity_atom.h @@ -38,7 +38,7 @@ class ComputePlasticityAtom : public Compute { int ifix_peri; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PERI/fix_peri_neigh.h b/src/PERI/fix_peri_neigh.h index 7a6e34d708..d7f393cb9a 100644 --- a/src/PERI/fix_peri_neigh.h +++ b/src/PERI/fix_peri_neigh.h @@ -35,7 +35,7 @@ class FixPeriNeigh : public Fix { friend class ComputePlasticityAtom; public: - FixPeriNeigh(class LAMMPS *,int, char **); + FixPeriNeigh(class LAMMPS *, int, char **); virtual ~FixPeriNeigh(); int setmask(); void init(); @@ -57,27 +57,26 @@ class FixPeriNeigh : public Fix { int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); - protected: - int first; // flag for first time initialization - int maxpartner; // max # of peridynamic neighs for any atom - int *npartner; // # of neighbors for each atom - tagint **partner; // neighs for each atom, stored as global IDs - double **deviatorextention; // Deviatoric extension - double **deviatorBackextention; // Deviatoric back extension - double **deviatorPlasticextension; // Deviatoric plastic extension + int first; // flag for first time initialization + int maxpartner; // max # of peridynamic neighs for any atom + int *npartner; // # of neighbors for each atom + tagint **partner; // neighs for each atom, stored as global IDs + double **deviatorextention; // Deviatoric extension + double **deviatorBackextention; // Deviatoric back extension + double **deviatorPlasticextension; // Deviatoric plastic extension double *lambdaValue; - double **r0; // initial distance to partners - double **r1; // instanteneous distance to partners - double *thetaValue; // dilatation - double *vinter; // sum of vfrac for bonded neighbors - double *wvolume; // weighted volume of particle - int isPMB,isLPS,isVES,isEPS; // which flavor of PD + double **r0; // initial distance to partners + double **r1; // instanteneous distance to partners + double *thetaValue; // dilatation + double *vinter; // sum of vfrac for bonded neighbors + double *wvolume; // weighted volume of particle + int isPMB, isLPS, isVES, isEPS; // which flavor of PD class NeighList *list; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PERI/pair_peri_eps.h b/src/PERI/pair_peri_eps.h index 2cd687ba29..d8463af5ae 100644 --- a/src/PERI/pair_peri_eps.h +++ b/src/PERI/pair_peri_eps.h @@ -53,7 +53,7 @@ class PairPeriEPS : public Pair { double **bulkmodulus; double **shearmodulus; double **s00, **alpha; - double **cut, **m_yieldstress; //NEW: **m_yieldstress + double **cut, **m_yieldstress; //NEW: **m_yieldstress double *s0_new; int nmax; @@ -61,7 +61,7 @@ class PairPeriEPS : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PERI/pair_peri_lps.h b/src/PERI/pair_peri_lps.h index d0218c6c2f..35bcfdb9aa 100644 --- a/src/PERI/pair_peri_lps.h +++ b/src/PERI/pair_peri_lps.h @@ -51,7 +51,7 @@ class PairPeriLPS : public Pair { int ifix_peri; double **bulkmodulus; double **shearmodulus; - double **s00,**alpha; + double **s00, **alpha; double **cut; double *s0_new; @@ -60,7 +60,7 @@ class PairPeriLPS : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h index 89025181a9..37b9f22255 100644 --- a/src/PERI/pair_peri_pmb.h +++ b/src/PERI/pair_peri_pmb.h @@ -52,7 +52,7 @@ class PairPeriPMB : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PERI/pair_peri_ves.h b/src/PERI/pair_peri_ves.h index 39b91d88f2..b0733115f1 100644 --- a/src/PERI/pair_peri_ves.h +++ b/src/PERI/pair_peri_ves.h @@ -47,7 +47,6 @@ class PairPeriVES : public Pair { double influence_function(double, double, double); void compute_dilatation(); - protected: int ifix_peri; double **bulkmodulus; @@ -63,7 +62,7 @@ class PairPeriVES : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PLUGIN/plugin.h b/src/PLUGIN/plugin.h index 23594b8789..8bf8c97d5f 100644 --- a/src/PLUGIN/plugin.h +++ b/src/PLUGIN/plugin.h @@ -20,29 +20,28 @@ CommandStyle(plugin,Plugin); #ifndef LMP_PLUGIN_H #define LMP_PLUGIN_H -#include "lammpsplugin.h" #include "command.h" +#include "lammpsplugin.h" -namespace LAMMPS_NS -{ +namespace LAMMPS_NS { - class Plugin : public Command { - public: - Plugin(class LAMMPS *); - void command(int, char **); - }; +class Plugin : public Command { + public: + Plugin(class LAMMPS *); + void command(int, char **); +}; - void plugin_load(const char *, LAMMPS *); - void plugin_register(lammpsplugin_t *, void *); +void plugin_load(const char *, LAMMPS *); +void plugin_register(lammpsplugin_t *, void *); - void plugin_unload(const char *, const char *, LAMMPS *); - void plugin_erase(const char *, const char *); - void plugin_clear(LAMMPS *); +void plugin_unload(const char *, const char *, LAMMPS *); +void plugin_erase(const char *, const char *); +void plugin_clear(LAMMPS *); - int plugin_get_num_plugins(); - int plugin_find(const char *, const char *); - const lammpsplugin_t *plugin_get_info(int); -} +int plugin_get_num_plugins(); +int plugin_find(const char *, const char *); +const lammpsplugin_t *plugin_get_info(int); +} // namespace LAMMPS_NS #endif #endif diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h index 75180e2f26..adf2d5d7e4 100644 --- a/src/POEMS/fix_poems.h +++ b/src/POEMS/fix_poems.h @@ -26,7 +26,7 @@ class Workspace; namespace LAMMPS_NS { -class FixPOEMS : public Fix { +class FixPOEMS : public Fix { public: FixPOEMS(class LAMMPS *, int narg, char **arg); ~FixPOEMS(); @@ -54,7 +54,7 @@ class FixPOEMS : public Fix { private: int me; - double dtv,dtf,dthalf; + double dtv, dtf, dthalf; double *step_respa; int nlevels_respa; double total_ke; @@ -63,36 +63,36 @@ class FixPOEMS : public Fix { // atom assignment to rigid bodies // double count joint atoms as being in multiple bodies - int *natom2body; // # of bodies each atom is part of - int **atom2body; // list of bodies each atom is part of - double **displace; // atom displace in body coords for 1st body it's in + int *natom2body; // # of bodies each atom is part of + int **atom2body; // list of bodies each atom is part of + double **displace; // atom displace in body coords for 1st body it's in // rigid body properties // only nrigid double counts joint atoms as being in multiple bodies // other quantities only count a joint atom as being in 1st body - int nbody; // # of rigid bodies - int *nrigid; // # of atoms in each rigid body - double *masstotal; // total mass of each rigid body - double **xcm; // coords of center-of-mass of each rigid body - double **vcm; // velocity of center-of-mass of each - double **fcm; // force on center-of-mass of each - double **inertia; // 6 inertia components of each (xx,yy,zz,xy,yz,xz) - double **ex_space,**ey_space,**ez_space; - // orientation of each body in space coords - double **angmom; // angular momentum of each in space coords - double **omega; // angular velocity of each in space coords - double **torque; // torque on each rigid body in space coords - double **sum,**all; // work vectors + int nbody; // # of rigid bodies + int *nrigid; // # of atoms in each rigid body + double *masstotal; // total mass of each rigid body + double **xcm; // coords of center-of-mass of each rigid body + double **vcm; // velocity of center-of-mass of each + double **fcm; // force on center-of-mass of each + double **inertia; // 6 inertia components of each (xx,yy,zz,xy,yz,xz) + double **ex_space, **ey_space, **ez_space; + // orientation of each body in space coords + double **angmom; // angular momentum of each in space coords + double **omega; // angular velocity of each in space coords + double **torque; // torque on each rigid body in space coords + double **sum, **all; // work vectors // joint attributes between pairs of rigid bodies - int ncluster; // # of independent clusters of coupled bodies - int njoint; // # of interbody joints - int **jointbody; // indices of 2 rigid bodies in each joint (1-N) - double **xjoint; // coords of each joint point - int nfree; // # of isolated unconnected bodies - int *freelist; // indices of isolated bodies (1-N) + int ncluster; // # of independent clusters of coupled bodies + int njoint; // # of interbody joints + int **jointbody; // indices of 2 rigid bodies in each joint (1-N) + double **xjoint; // coords of each joint point + int nfree; // # of isolated unconnected bodies + int *freelist; // indices of isolated bodies (1-N) // POEMS object @@ -106,13 +106,12 @@ class FixPOEMS : public Fix { void jointbuild(); void sortlist(int, tagint **); int loopcheck(int, int, tagint **); - void omega_from_mq(double *, double *, double *, double *, - double *, double *); + void omega_from_mq(double *, double *, double *, double *, double *, double *); void set_v(); void set_xv(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h index 3e142748a9..351561c05c 100644 --- a/src/PYTHON/fix_python_invoke.h +++ b/src/PYTHON/fix_python_invoke.h @@ -21,7 +21,6 @@ FixStyle(python,FixPythonInvoke); #ifndef LMP_FIX_PYTHON_INVOKE_H #define LMP_FIX_PYTHON_INVOKE_H - #include "fix.h" namespace LAMMPS_NS { @@ -35,12 +34,12 @@ class FixPythonInvoke : public Fix { virtual void post_force(int); private: - void * lmpPtr; - void * pFunc; + void *lmpPtr; + void *pFunc; int selected_callback; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PYTHON/fix_python_move.h b/src/PYTHON/fix_python_move.h index a182b69a62..e6324b2012 100644 --- a/src/PYTHON/fix_python_move.h +++ b/src/PYTHON/fix_python_move.h @@ -48,10 +48,10 @@ class FixPythonMove : public Fix { virtual void reset_dt(); protected: - void * py_move; + void *py_move; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PYTHON/pair_python.h b/src/PYTHON/pair_python.h index c68497049c..0296feb787 100644 --- a/src/PYTHON/pair_python.h +++ b/src/PYTHON/pair_python.h @@ -46,14 +46,14 @@ class PairPython : public Pair { protected: double cut_global; - void * py_potential; - int * skip_types; + void *py_potential; + int *skip_types; virtual void allocate(); - void * get_member_function(const char *); + void *get_member_function(const char *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/PYTHON/python_impl.h b/src/PYTHON/python_impl.h index c031eb236c..dff912ca8c 100644 --- a/src/PYTHON/python_impl.h +++ b/src/PYTHON/python_impl.h @@ -14,8 +14,8 @@ #ifndef LMP_PYTHON_IMPL_H #define LMP_PYTHON_IMPL_H -#include "pointers.h" #include "lmppython.h" +#include "pointers.h" namespace LAMMPS_NS { @@ -35,15 +35,15 @@ class PythonImpl : protected Pointers, public PythonInterface { bool has_minimum_version(int major, int minor); private: - int ninput,noutput,length_longstr; + int ninput, noutput, length_longstr; char **istr; - char *ostr,*format; + char *ostr, *format; void *pyMain; struct PyFunc { char *name; - int ninput,noutput; - int *itype,*ivarflag; + int ninput, noutput; + int *itype, *ivarflag; int *ivalue; double *dvalue; char **svalue; @@ -61,7 +61,7 @@ class PythonImpl : protected Pointers, public PythonInterface { void deallocate(int); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/PYTHON/python_utils.h b/src/PYTHON/python_utils.h index 45dd58456c..177dd74315 100644 --- a/src/PYTHON/python_utils.h +++ b/src/PYTHON/python_utils.h @@ -20,23 +20,22 @@ namespace LAMMPS_NS { namespace PyUtils { -class GIL { - PyGILState_STATE gstate; -public: - GIL() : gstate(PyGILState_Ensure()) { + class GIL { + PyGILState_STATE gstate; + + public: + GIL() : gstate(PyGILState_Ensure()) {} + ~GIL() { PyGILState_Release(gstate); } + }; + + static void Print_Errors() + { + PyErr_Print(); + PyErr_Clear(); } - ~GIL() { - PyGILState_Release(gstate); - } -}; -static void Print_Errors() { - PyErr_Print(); - PyErr_Clear(); -} +} // namespace PyUtils -} - -} +} // namespace LAMMPS_NS #endif diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h index 1ec9df5932..6baa242086 100644 --- a/src/QEQ/fix_qeq.h +++ b/src/QEQ/fix_qeq.h @@ -17,10 +17,10 @@ #include "fix.h" #define EV_TO_KCAL_PER_MOL 14.4 -#define DANGER_ZONE 0.90 -#define MIN_CAP 50 -#define SAFE_ZONE 1.2 -#define MIN_NBRS 100 +#define DANGER_ZONE 0.90 +#define MIN_CAP 50 +#define SAFE_ZONE 1.2 +#define MIN_NBRS 100 namespace LAMMPS_NS { @@ -29,7 +29,7 @@ class FixQEq : public Fix { FixQEq(class LAMMPS *, int, char **); ~FixQEq(); int setmask(); - void init_list(int,class NeighList *); + void init_list(int, class NeighList *); void setup_pre_force(int); void setup_pre_force_respa(int, int); void pre_force_respa(int, int, int); @@ -61,13 +61,13 @@ class FixQEq : public Fix { int matvecs; double qeq_time; - double swa, swb; // lower/upper Taper cutoff radius - double Tap[8]; // Taper function - double tolerance; // tolerance for the norm of the rel residual in CG - int maxiter; // maximum number of QEq iterations - double cutoff, cutoff_sq; // neighbor cutoff + double swa, swb; // lower/upper Taper cutoff radius + double Tap[8]; // Taper function + double tolerance; // tolerance for the norm of the rel residual in CG + int maxiter; // maximum number of QEq iterations + double cutoff, cutoff_sq; // neighbor cutoff - double *chi,*eta,*gamma,*zeta,*zcore; // qeq parameters + double *chi, *eta, *gamma, *zeta, *zcore; // qeq parameters double *chizj; double **shld; int streitz_flag, reax_flag; @@ -80,7 +80,7 @@ class FixQEq : public Fix { double **s_hist, **t_hist; int nprev; - typedef struct{ + typedef struct { int n, m; int *firstnbr; int *numnbrs; @@ -106,15 +106,15 @@ class FixQEq : public Fix { void calculate_Q(); - double parallel_norm(double*, int); - double parallel_dot(double*, double*, int); - double parallel_vector_acc(double*, int); + double parallel_norm(double *, int); + double parallel_dot(double *, double *, int); + double parallel_vector_acc(double *, int); - void vector_sum(double *, double, double *, double, double *,int); + void vector_sum(double *, double, double *, double, double *, int); void vector_add(double *, double, double *, int); void init_storage(); - void read_file(char*); + void read_file(char *); void allocate_storage(); void deallocate_storage(); void reallocate_storage(); @@ -123,10 +123,10 @@ class FixQEq : public Fix { void reallocate_matrix(); virtual int CG(double *, double *); - virtual void sparse_matvec(sparse_matrix *, double *,double *); + virtual void sparse_matvec(sparse_matrix *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/QEQ/fix_qeq_dynamic.h b/src/QEQ/fix_qeq_dynamic.h index c5a707ce52..39de88f3ad 100644 --- a/src/QEQ/fix_qeq_dynamic.h +++ b/src/QEQ/fix_qeq_dynamic.h @@ -40,7 +40,7 @@ class FixQEqDynamic : public FixQEq { double compute_eneg(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/QEQ/fix_qeq_fire.h b/src/QEQ/fix_qeq_fire.h index f24238af51..8689c7f7e5 100644 --- a/src/QEQ/fix_qeq_fire.h +++ b/src/QEQ/fix_qeq_fire.h @@ -43,7 +43,7 @@ class FixQEqFire : public FixQEq { class PairComb3 *comb3; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/QEQ/fix_qeq_point.h b/src/QEQ/fix_qeq_point.h index ca61d3cd2c..55b75ae3d1 100644 --- a/src/QEQ/fix_qeq_point.h +++ b/src/QEQ/fix_qeq_point.h @@ -34,9 +34,8 @@ class FixQEqPoint : public FixQEq { private: void init_matvec(); void compute_H(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h index 076240e519..e75a2952a4 100644 --- a/src/QEQ/fix_qeq_shielded.h +++ b/src/QEQ/fix_qeq_shielded.h @@ -36,10 +36,9 @@ class FixQEqShielded : public FixQEq { void init_shielding(); void init_matvec(); void compute_H(); - double calculate_H(double,double); - + double calculate_H(double, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h index 9fe973234b..aaf7c5aab3 100644 --- a/src/QEQ/fix_qeq_slater.h +++ b/src/QEQ/fix_qeq_slater.h @@ -33,7 +33,7 @@ class FixQEqSlater : public FixQEq { private: void init_matvec(); - void sparse_matvec(sparse_matrix*,double*,double*); + void sparse_matvec(sparse_matrix *, double *, double *); void compute_H(); double calculate_H(double, double, double, double, double &); double calculate_H_wolf(double, double, double, double, double &); @@ -41,7 +41,7 @@ class FixQEqSlater : public FixQEq { class PairCoulStreitz *streitz; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/compute_event_displace.h b/src/REPLICA/compute_event_displace.h index a20a80b51c..e87410fc54 100644 --- a/src/REPLICA/compute_event_displace.h +++ b/src/REPLICA/compute_event_displace.h @@ -34,7 +34,6 @@ class ComputeEventDisplace : public Compute { int all_events(); void reset_extra_compute_fix(const char *); - private: int triclinic; double displace_distsq; @@ -42,7 +41,7 @@ class ComputeEventDisplace : public Compute { class FixEvent *fix_event; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/fix_event.h b/src/REPLICA/fix_event.h index 96a6626477..a0df0e63a0 100644 --- a/src/REPLICA/fix_event.h +++ b/src/REPLICA/fix_event.h @@ -21,7 +21,7 @@ namespace LAMMPS_NS { class FixEvent : public Fix { public: FixEvent(class LAMMPS *, int, char **); - virtual ~FixEvent()=0; // use destructor to make base class virtual + virtual ~FixEvent() = 0; // use destructor to make base class virtual int setmask(); double memory_usage(); @@ -42,16 +42,16 @@ class FixEvent : public Fix { void restore_state_dephase(); // restore atoms if dephase had event private: - double **xevent; // atom coords at last event - double **xold; // atom coords for reset/restore - double **vold; // atom vels for reset/restore - imageint *imageold; // image flags for reset/restore - double **xorig; // original atom coords for reset/restore - double **vorig; // original atom vels for reset/restore - imageint *imageorig; // original image flags for reset/restore + double **xevent; // atom coords at last event + double **xold; // atom coords for reset/restore + double **vold; // atom vels for reset/restore + imageint *imageold; // image flags for reset/restore + double **xorig; // original atom coords for reset/restore + double **vorig; // original atom vels for reset/restore + imageint *imageorig; // original image flags for reset/restore }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/REPLICA/fix_event_hyper.h b/src/REPLICA/fix_event_hyper.h index 424df3f2e4..fa36b9fd9c 100644 --- a/src/REPLICA/fix_event_hyper.h +++ b/src/REPLICA/fix_event_hyper.h @@ -26,12 +26,12 @@ namespace LAMMPS_NS { class FixEventHyper : public FixEvent { public: - int event_number; // event counter - bigint event_timestep; // timestep of last event on any replica - bigint clock; // total elapsed timesteps across all replicas - int replica_number; // replica where last event occurred - int correlated_event; // 1 if last event was correlated, 0 otherwise - int ncoincident; // # of simultaneous events on different replicas + int event_number; // event counter + bigint event_timestep; // timestep of last event on any replica + bigint clock; // total elapsed timesteps across all replicas + int replica_number; // replica where last event occurred + int correlated_event; // 1 if last event was correlated, 0 otherwise + int ncoincident; // # of simultaneous events on different replicas FixEventHyper(class LAMMPS *, int, char **); ~FixEventHyper() {} @@ -44,7 +44,7 @@ class FixEventHyper : public FixEvent { void store_event_hyper(bigint, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/fix_event_prd.h b/src/REPLICA/fix_event_prd.h index 197cfcb50b..23e9669059 100644 --- a/src/REPLICA/fix_event_prd.h +++ b/src/REPLICA/fix_event_prd.h @@ -26,12 +26,12 @@ namespace LAMMPS_NS { class FixEventPRD : public FixEvent { public: - int event_number; // event counter - bigint event_timestep; // timestep of last event on any replica - bigint clock; // total elapsed timesteps across all replicas - int replica_number; // replica where last event occurred - int correlated_event; // 1 if last event was correlated, 0 otherwise - int ncoincident; // # of simultaneous events on different replicas + int event_number; // event counter + bigint event_timestep; // timestep of last event on any replica + bigint clock; // total elapsed timesteps across all replicas + int replica_number; // replica where last event occurred + int correlated_event; // 1 if last event was correlated, 0 otherwise + int ncoincident; // # of simultaneous events on different replicas FixEventPRD(class LAMMPS *, int, char **); ~FixEventPRD() {} @@ -44,10 +44,9 @@ class FixEventPRD : public FixEvent { void store_event_prd(bigint, int); private: - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/fix_event_tad.h b/src/REPLICA/fix_event_tad.h index 131b9631e5..6752e13965 100644 --- a/src/REPLICA/fix_event_tad.h +++ b/src/REPLICA/fix_event_tad.h @@ -26,10 +26,10 @@ namespace LAMMPS_NS { class FixEventTAD : public FixEvent { public: - int event_number; // event counter - bigint event_timestep; // timestep of last event - double tlo; // event time at low temperature - double ebarrier; // energy barrier for this event + int event_number; // event counter + bigint event_timestep; // timestep of last event + double tlo; // event time at low temperature + double ebarrier; // energy barrier for this event FixEventTAD(class LAMMPS *, int, char **); ~FixEventTAD() {} @@ -42,10 +42,9 @@ class FixEventTAD : public FixEvent { void store_event_tad(bigint); private: - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/fix_hyper.h b/src/REPLICA/fix_hyper.h index e2ae205649..62915a1633 100644 --- a/src/REPLICA/fix_hyper.h +++ b/src/REPLICA/fix_hyper.h @@ -36,7 +36,7 @@ class FixHyper : public Fix { int hyperflag; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/REPLICA/fix_hyper_global.h b/src/REPLICA/fix_hyper_global.h index ffdc32b7c9..efdee776db 100644 --- a/src/REPLICA/fix_hyper_global.h +++ b/src/REPLICA/fix_hyper_global.h @@ -48,43 +48,43 @@ class FixHyperGlobal : public FixHyper { private: int me; - double cutbond,qfactor,vmax,tequil; + double cutbond, qfactor, vmax, tequil; - int firstflag,bcastflag,owner,nevent,nevent_atom; - double cutbondsq,beta,dt,t_hyper,invqfactorsq; - double outvec[5]; // same as VECLEN in *.cpp - double maxbondlen; // max length of any bond - double maxdriftsq; // max distance any atom drifts from original pos - int nobias; // # of steps when bias = 0, b/c bond too long - int negstrain; // # of steps when biased bond has negative strain - bigint groupatoms; // # of atoms in fix group + int firstflag, bcastflag, owner, nevent, nevent_atom; + double cutbondsq, beta, dt, t_hyper, invqfactorsq; + double outvec[5]; // same as VECLEN in *.cpp + double maxbondlen; // max length of any bond + double maxdriftsq; // max distance any atom drifts from original pos + int nobias; // # of steps when bias = 0, b/c bond too long + int negstrain; // # of steps when biased bond has negative strain + bigint groupatoms; // # of atoms in fix group class NeighList *list; // list of my owned bonds // persists on a proc from one event until the next - int maxbond; // allocated size of blist + int maxbond; // allocated size of blist - struct OneBond { // single IJ bond, atom I is owner - int i,j; // current local indices of 2 bond atoms - int iold,jold; // local indices when bonds were formed - double r0; // relaxed bond length + struct OneBond { // single IJ bond, atom I is owner + int i, j; // current local indices of 2 bond atoms + int iold, jold; // local indices when bonds were formed + double r0; // relaxed bond length }; - OneBond *blist; // list of owned bonds - int nblocal; // # of owned bonds + OneBond *blist; // list of owned bonds + int nblocal; // # of owned bonds // coords and IDs of owned+ghost atoms when bonds were formed // persists on a proc from one event until the next - int nlocal_old; // nlocal for old atoms - int nall_old; // nlocal+nghost for old atoms - int maxold; // allocated size of old atoms + int nlocal_old; // nlocal for old atoms + int nall_old; // nlocal+nghost for old atoms + int maxold; // allocated size of old atoms - double **xold; // coords of atoms when bonds were formed - tagint *tagold; // IDs of atoms when bonds were forme - int *old2now; // o2n[i] = current local index of old atom I + double **xold; // coords of atoms when bonds were formed + tagint *tagold; // IDs of atoms when bonds were forme + int *old2now; // o2n[i] = current local index of old atom I // MPI data struct for finding bond with max strain via Allreduce @@ -92,14 +92,14 @@ class FixHyperGlobal : public FixHyper { double value; int proc; }; - Two pairme,pairall; + Two pairme, pairall; // internal methods void grow_bond(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h index 36d1bc3efe..81c0cb4773 100644 --- a/src/REPLICA/fix_hyper_local.h +++ b/src/REPLICA/fix_hyper_local.h @@ -23,8 +23,8 @@ FixStyle(hyper/local,FixHyperLocal); #include "fix_hyper.h" namespace LAMMPS_NS { - // forward declaration. struct HyperOneCoeff is defined in my_page.h - struct HyperOneCoeff; +// forward declaration. struct HyperOneCoeff is defined in my_page.h +struct HyperOneCoeff; class FixHyperLocal : public FixHyper { public: @@ -60,19 +60,19 @@ class FixHyperLocal : public FixHyper { // inputs and derived quantities - double cutbond,qfactor,vmax,tequil,dcut; - double alpha_user; // timescale to apply boostostat (time units) - double alpha; // unitless dt/alpha_user - double boost_target; // target value of boost - int checkghost,checkbias; // flags for optional stats + double cutbond, qfactor, vmax, tequil, dcut; + double alpha_user; // timescale to apply boostostat (time units) + double alpha; // unitless dt/alpha_user + double boost_target; // target value of boost + int checkghost, checkbias; // flags for optional stats int checkbias_every; int checkbias_flag; - int boundflag,resetfreq; // bias coeff bounding and reset settings + int boundflag, resetfreq; // bias coeff bounding and reset settings double boundfrac; - bigint groupatoms; // # of atoms in fix group - double cutbondsq,dcutsq; - double beta,invvmax,invqfactorsq; + bigint groupatoms; // # of atoms in fix group + double cutbondsq, dcutsq; + double beta, invvmax, invqfactorsq; // two DEBUG quantities // double myboost; @@ -80,95 +80,95 @@ class FixHyperLocal : public FixHyper { // flags - int setupflag; // 1 during setup, 0 during run - int firstflag; // set for first time bond_build takes place - int nostrainyet; // 1 until maxstrain is first compute - bigint starttime; // timestep when this fix was invoked - int commflag; // flag for communication mode + int setupflag; // 1 during setup, 0 during run + int firstflag; // set for first time bond_build takes place + int nostrainyet; // 1 until maxstrain is first compute + bigint starttime; // timestep when this fix was invoked + int commflag; // flag for communication mode // bias coeff bounds and reset - double bound_lower,bound_upper; + double bound_lower, bound_upper; bigint lastreset; // stats - int nbondbuild; // # of rebuilds of bond list - double time_bondbuild; // CPU time for bond builds + int nbondbuild; // # of rebuilds of bond list + double time_bondbuild; // CPU time for bond builds - bigint allbonds; // current total # of bonds - int maxbondperatom; // max # of bonds any atom ever has - int nevent; // # of events that trigger bond rebuild - int nevent_atom; // # of atoms that experienced an event + bigint allbonds; // current total # of bonds + int maxbondperatom; // max # of bonds any atom ever has + int nevent; // # of events that trigger bond rebuild + int nevent_atom; // # of atoms that experienced an event - bigint nnewbond; // running tally of # of new bonds created - bigint nbias_running; // running count of biased bonds - bigint nobias_running; // ditto for bonds with bias = 0, b/c too long - bigint negstrain_running; // ditto for bonds with negative strain + bigint nnewbond; // running tally of # of new bonds created + bigint nbias_running; // running count of biased bonds + bigint nobias_running; // ditto for bonds with bias = 0, b/c too long + bigint negstrain_running; // ditto for bonds with negative strain - double mybias; // sum of bias potentials for biased bonds - double maxbondlen; // cummulative max length of any bond - double maxdriftsq; // max distance any bond atom drifts from quenched x + double mybias; // sum of bias potentials for biased bonds + double maxbondlen; // cummulative max length of any bond + double maxdriftsq; // max distance any bond atom drifts from quenched x - double sumboost; // sum of all bond boosts at each timestep - double aveboost_running; // cummulative sumboost/allbonds across steps - double aveboost_running_output; // most recent output of ab_running - double sumbiascoeff; // sum of all bond bias coeffs at each timestep - double avebiascoeff_running; // cummulative sumbiascoeff/allbonds across steps - double avebiascoeff_running_output; // most recent output of abc_running - double minbiascoeff; // min bias coeff on this step for my bonds - double maxbiascoeff; // max bias coeff on this step for my bonds - double minbiascoeff_running; // cummulative min bias coeff for any bond - double maxbiascoeff_running; // cummulative max bias coeff for any bond + double sumboost; // sum of all bond boosts at each timestep + double aveboost_running; // cummulative sumboost/allbonds across steps + double aveboost_running_output; // most recent output of ab_running + double sumbiascoeff; // sum of all bond bias coeffs at each timestep + double avebiascoeff_running; // cummulative sumbiascoeff/allbonds across steps + double avebiascoeff_running_output; // most recent output of abc_running + double minbiascoeff; // min bias coeff on this step for my bonds + double maxbiascoeff; // max bias coeff on this step for my bonds + double minbiascoeff_running; // cummulative min bias coeff for any bond + double maxbiascoeff_running; // cummulative max bias coeff for any bond - double rmaxever,rmaxeverbig; - int ghost_toofar; // # of ghost atoms not found in Dcut neigh list - int checkbias_count; // count of too-close biased bonds + double rmaxever, rmaxeverbig; + int ghost_toofar; // # of ghost atoms not found in Dcut neigh list + int checkbias_count; // count of too-close biased bonds // 2 neighbor lists - class NeighList *listfull; // full neigh list up to Dcut distance - class NeighList *listhalf; // half neigh list up to pair distance - // both created only when bonds are rebuilt + class NeighList *listfull; // full neigh list up to Dcut distance + class NeighList *listhalf; // half neigh list up to pair distance + // both created only when bonds are rebuilt // list of my owned bonds and bias coeffs // persists on a proc from one event until the next - struct OneBond { // single IJ bond, atom I is owner - int i,j; // current local indices of 2 bond atoms - int iold,jold; // local indices when bonds were formed - double r0; // relaxed bond length + struct OneBond { // single IJ bond, atom I is owner + int i, j; // current local indices of 2 bond atoms + int iold, jold; // local indices when bonds were formed + double r0; // relaxed bond length }; - OneBond *blist; // list of owned bonds - double *biascoeff; // bias coefficient Cij for each bond - int nblocal; // # of owned bonds - int maxbond; // allocated size of blist + OneBond *blist; // list of owned bonds + double *biascoeff; // bias coefficient Cij for each bond + int nblocal; // # of owned bonds + int maxbond; // allocated size of blist // old data from last timestep bonds were formed // persists on a proc from one event until the next // first set of vectors are maxlocal in length // second set of vectors are maxall in length - int nlocal_old; // nlocal for old atoms - int nall_old; // nlocal+nghost for old atoms - int maxlocal; // allocated size of old local atom vecs - int maxall; // allocated size of old all atom vecs + int nlocal_old; // nlocal for old atoms + int nall_old; // nlocal+nghost for old atoms + int maxlocal; // allocated size of old local atom vecs + int maxall; // allocated size of old all atom vecs - int *numbond; // # of bonds owned by old owned atoms - int *maxhalf; // bond index for maxstrain bond of old atoms - int *eligible; // 0/1 flag for bias on one of old atom's bonds - double *maxhalfstrain; // strain value for maxstrain bond of old atoms + int *numbond; // # of bonds owned by old owned atoms + int *maxhalf; // bond index for maxstrain bond of old atoms + int *eligible; // 0/1 flag for bias on one of old atom's bonds + double *maxhalfstrain; // strain value for maxstrain bond of old atoms - int *old2now; // o2n[i] = current local index of old atom I - // may be -1 if ghost atom has drifted - tagint *tagold; // IDs of atoms when bonds were formed - // 0 if a ghost atom is not in Dcut neigh list - double **xold; // coords of atoms when bonds were formed + int *old2now; // o2n[i] = current local index of old atom I + // may be -1 if ghost atom has drifted + tagint *tagold; // IDs of atoms when bonds were formed + // 0 if a ghost atom is not in Dcut neigh list + double **xold; // coords of atoms when bonds were formed // vectors used to find maxstrain bonds within a local domain - int maxatom; // size of these vectors, nlocal + nghost + int maxatom; // size of these vectors, nlocal + nghost double *maxstrain; // max-strain of any bond atom I is part of // for owned and ghost atoms @@ -179,16 +179,16 @@ class FixHyperLocal : public FixHyper { // list of biased bonds this proc owns - int maxbias; // allocated size of bias list - int nbias; // # of biased bonds I own - int *bias; // index of biased bonds in my bond list + int maxbias; // allocated size of bias list + int nbias; // # of biased bonds I own + int *bias; // index of biased bonds in my bond list // data structs for persisting bias coeffs when bond list is reformed - MyPage *cpage;// pages of OneCoeff datums for clist - HyperOneCoeff **clist; // ptrs to vectors of bias coeffs for each atom - int *numcoeff; // # of bias coeffs per atom (one per bond) - int maxcoeff; // allocate sized of clist and numcoeff + MyPage *cpage; // pages of OneCoeff datums for clist + HyperOneCoeff **clist; // ptrs to vectors of bias coeffs for each atom + int *numcoeff; // # of bias coeffs per atom (one per bond) + int maxcoeff; // allocate sized of clist and numcoeff // extra timers @@ -200,7 +200,7 @@ class FixHyperLocal : public FixHyper { void grow_bond(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h index 8ccfc1dec0..7d08ee9cbc 100644 --- a/src/REPLICA/fix_neb.h +++ b/src/REPLICA/fix_neb.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class FixNEB : public Fix { public: - double veng,plen,nlen,dotpath,dottangrad,gradlen,dotgrad; + double veng, plen, nlen, dotpath, dottangrad, gradlen, dotgrad; int rclimber; FixNEB(class LAMMPS *, int, char **); @@ -37,42 +37,41 @@ class FixNEB : public Fix { void min_post_force(int); private: - int me,nprocs,nprocs_universe; - double kspring,kspringIni,kspringFinal,kspringPerp,EIniIni,EFinalIni; - bool StandardNEB,NEBLongRange,PerpSpring,FreeEndIni,FreeEndFinal; - bool FreeEndFinalWithRespToEIni,FinalAndInterWithRespToEIni; - int ireplica,nreplica; - int procnext,procprev; + int me, nprocs, nprocs_universe; + double kspring, kspringIni, kspringFinal, kspringPerp, EIniIni, EFinalIni; + bool StandardNEB, NEBLongRange, PerpSpring, FreeEndIni, FreeEndFinal; + bool FreeEndFinalWithRespToEIni, FinalAndInterWithRespToEIni; + int ireplica, nreplica; + int procnext, procprev; int cmode; MPI_Comm uworld; MPI_Comm rootworld; - char *id_pe; class Compute *pe; int nebatoms; - int ntotal; // total # of atoms, NEB or not - int maxlocal; // size of xprev,xnext,tangent arrays + int ntotal; // total # of atoms, NEB or not + int maxlocal; // size of xprev,xnext,tangent arrays double *nlenall; - double **xprev,**xnext,**fnext,**springF; + double **xprev, **xnext, **fnext, **springF; double **tangent; - double **xsend,**xrecv; // coords to send/recv to/from other replica - double **fsend,**frecv; // coords to send/recv to/from other replica - tagint *tagsend,*tagrecv; // ditto for atom IDs + double **xsend, **xrecv; // coords to send/recv to/from other replica + double **fsend, **frecv; // coords to send/recv to/from other replica + tagint *tagsend, *tagrecv; // ditto for atom IDs - // info gathered from all procs in my replica - double **xsendall,**xrecvall; // coords to send/recv to/from other replica - double **fsendall,**frecvall; // force to send/recv to/from other replica - tagint *tagsendall,*tagrecvall; // ditto for atom IDs + // info gathered from all procs in my replica + double **xsendall, **xrecvall; // coords to send/recv to/from other replica + double **fsendall, **frecvall; // force to send/recv to/from other replica + tagint *tagsendall, *tagrecvall; // ditto for atom IDs - int *counts,*displacements; // used for MPI_Gather + int *counts, *displacements; // used for MPI_Gather void inter_replica_comm(); void reallocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/hyper.h b/src/REPLICA/hyper.h index 459a266797..1c8975a8c7 100644 --- a/src/REPLICA/hyper.h +++ b/src/REPLICA/hyper.h @@ -31,18 +31,18 @@ class Hyper : public Command { void command(int, char **); private: - int me,nprocs; + int me, nprocs; int t_event; - double etol,ftol; - int maxiter,maxeval; - int stepmode,dumpflag,ndump,rebond; + double etol, ftol; + int maxiter, maxeval; + int stepmode, dumpflag, ndump, rebond; int *dumplist; - int neigh_every,neigh_delay,neigh_dist_check; + int neigh_every, neigh_delay, neigh_dist_check; int quench_reneighbor; - bigint nbuild,ndanger; + bigint nbuild, ndanger; - double time_dynamics,time_quench; + double time_dynamics, time_quench; double time_start; class FixHyper *fix_hyper; @@ -55,7 +55,7 @@ class Hyper : public Command { void options(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 11daf45e51..8da8c15e58 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -29,38 +29,38 @@ class NEB : public Command { NEB(class LAMMPS *); NEB(class LAMMPS *, double, double, int, int, int, double *, double *); ~NEB(); - void command(int, char **); // process neb command - void run(); // run NEB + void command(int, char **); // process neb command + void run(); // run NEB - double ebf,ebr; // forward and reverse energy barriers + double ebf, ebr; // forward and reverse energy barriers private: - int me,me_universe; // my proc ID in world and universe - int ireplica,nreplica; + int me, me_universe; // my proc ID in world and universe + int ireplica, nreplica; bool verbose; MPI_Comm uworld; - MPI_Comm roots; // MPI comm with 1 root proc from each world + MPI_Comm roots; // MPI comm with 1 root proc from each world FILE *fp; int compressed; - double etol; // energy tolerance convergence criterion - double ftol; // force tolerance convergence criterion - int n1steps, n2steps; // number of steps in stage 1 and 2 - int nevery; // output interval - char *inpfile; // name of file containing final state + double etol; // energy tolerance convergence criterion + double ftol; // force tolerance convergence criterion + int n1steps, n2steps; // number of steps in stage 1 and 2 + int nevery; // output interval + char *inpfile; // name of file containing final state class FixNEB *fneb; - int numall; // per-replica dimension of array all - double **all; // PE,plen,nlen,gradvnorm from each replica - double *rdist; // normalize reaction distance, 0 to 1 - double *freplica; // force on an image - double *fmaxatomInRepl; // force on an image + int numall; // per-replica dimension of array all + double **all; // PE,plen,nlen,gradvnorm from each replica + double *rdist; // normalize reaction distance, 0 to 1 + double *freplica; // force on an image + double *fmaxatomInRepl; // force on an image void readfile(char *, int); void open(char *); void print_status(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h index 30d4076430..b33f83ac77 100644 --- a/src/REPLICA/prd.h +++ b/src/REPLICA/prd.h @@ -31,29 +31,29 @@ class PRD : public Command { void command(int, char **); private: - int me,nprocs; - int t_event,n_dephase,t_dephase,t_corr; - double etol,ftol,temp_dephase; - int maxiter,maxeval,temp_flag,stepmode,cmode; - char *loop_setting,*dist_setting; + int me, nprocs; + int t_event, n_dephase, t_dephase, t_corr; + double etol, ftol, temp_dephase; + int maxiter, maxeval, temp_flag, stepmode, cmode; + char *loop_setting, *dist_setting; - int equal_size_replicas,natoms; - int neigh_every,neigh_delay,neigh_dist_check; + int equal_size_replicas, natoms; + int neigh_every, neigh_delay, neigh_dist_check; int quench_reneighbor; - bigint nbuild,ndanger; + bigint nbuild, ndanger; - double time_dephase,time_dynamics,time_quench,time_comm,time_output; + double time_dephase, time_dynamics, time_quench, time_comm, time_output; double time_start; MPI_Comm comm_replica; - int *counts,*displacements; + int *counts, *displacements; tagint *tagall; double **xall; imageint *imageall; int ncoincident; - class RanPark *random_select,*random_clock; + class RanPark *random_select, *random_clock; class RanMars *random_dephase; class Compute *compute_event; class FixEventPRD *fix_event; @@ -71,7 +71,7 @@ class PRD : public Command { void options(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h index 7587d0c195..cd521a9883 100644 --- a/src/REPLICA/tad.h +++ b/src/REPLICA/tad.h @@ -31,38 +31,38 @@ class TAD : public Command { void command(int, char **); private: - int me,nprocs; - int nsteps,t_event; - double templo,temphi,delta_conf,tmax; - double etol,ftol,etol_neb,ftol_neb,dt_neb; - int maxiter,maxeval,n1steps_neb,n2steps_neb,nevery_neb; + int me, nprocs; + int nsteps, t_event; + double templo, temphi, delta_conf, tmax; + double etol, ftol, etol_neb, ftol_neb, dt_neb; + int maxiter, maxeval, n1steps_neb, n2steps_neb, nevery_neb; char *min_style, *min_style_neb; - double delta_beta,ratio_beta; - double deltconf,deltstop,deltfirst; // Times since last event + double delta_beta, ratio_beta; + double deltconf, deltstop, deltfirst; // Times since last event int event_first; - int neigh_every,neigh_delay,neigh_dist_check; + int neigh_every, neigh_delay, neigh_dist_check; int quench_reneighbor; - bigint nbuild,ndanger; + bigint nbuild, ndanger; - double time_dynamics,time_quench,time_neb,time_comm,time_output; + double time_dynamics, time_quench, time_neb, time_comm, time_output; double time_start; - class NEB *neb; // NEB object - class Fix *fix_neb; // FixNEB object - class Compute *compute_event; // compute to detect event - class FixEventTAD *fix_event; // current event/state - class FixStore *fix_revert; // revert state - FixEventTAD **fix_event_list; // list of possible events - int n_event_list; // number of events - int nmax_event_list; // allocated events - int nmin_event_list; // minimum allocation + class NEB *neb; // NEB object + class Fix *fix_neb; // FixNEB object + class Compute *compute_event; // compute to detect event + class FixEventTAD *fix_event; // current event/state + class FixStore *fix_revert; // revert state + FixEventTAD **fix_event_list; // list of possible events + int n_event_list; // number of events + int nmax_event_list; // allocated events + int nmin_event_list; // minimum allocation - char *neb_logfilename; // filename for ulogfile_neb - FILE *uscreen_neb; // neb universe screen output - FILE *ulogfile_neb; // neb universe logfile - FILE *uscreen_lammps; // lammps universe screen output - FILE *ulogfile_lammps; // lammps universe logfile + char *neb_logfilename; // filename for ulogfile_neb + FILE *uscreen_neb; // neb universe screen output + FILE *ulogfile_neb; // neb universe logfile + FILE *uscreen_lammps; // lammps universe screen output + FILE *ulogfile_lammps; // lammps universe logfile class Finish *finish; @@ -83,7 +83,7 @@ class TAD : public Command { void delete_event_list(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h index e75387448b..63d4952433 100644 --- a/src/REPLICA/temper.h +++ b/src/REPLICA/temper.h @@ -31,29 +31,29 @@ class Temper : public Command { void command(int, char **); private: - int me,me_universe; // my proc ID in world and universe - int iworld,nworlds; // world info - double boltz; // copy from output->boltz - MPI_Comm roots; // MPI comm with 1 root proc from each world - class RanPark *ranswap,*ranboltz; // RNGs for swapping and Boltz factor - int nevery; // # of timesteps between swaps - int nswaps; // # of tempering swaps to perform - int seed_swap; // 0 = toggle swaps, n = RNG for swap direction - int seed_boltz; // seed for Boltz factor comparison - int whichfix; // index of temperature fix to use - int fixstyle; // what kind of temperature fix is used + int me, me_universe; // my proc ID in world and universe + int iworld, nworlds; // world info + double boltz; // copy from output->boltz + MPI_Comm roots; // MPI comm with 1 root proc from each world + class RanPark *ranswap, *ranboltz; // RNGs for swapping and Boltz factor + int nevery; // # of timesteps between swaps + int nswaps; // # of tempering swaps to perform + int seed_swap; // 0 = toggle swaps, n = RNG for swap direction + int seed_boltz; // seed for Boltz factor comparison + int whichfix; // index of temperature fix to use + int fixstyle; // what kind of temperature fix is used - int my_set_temp; // which set temp I am simulating - double *set_temp; // static list of replica set temperatures - int *temp2world; // temp2world[i] = world simulating set temp i - int *world2temp; // world2temp[i] = temp simulated by world i - int *world2root; // world2root[i] = root proc of world i + int my_set_temp; // which set temp I am simulating + double *set_temp; // static list of replica set temperatures + int *temp2world; // temp2world[i] = world simulating set temp i + int *world2temp; // world2temp[i] = temp simulated by world i + int *world2root; // world2root[i] = root proc of world i void scale_velocities(int, int); void print_status(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 9f4ccd6576..29564af539 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -35,14 +35,14 @@ class VerletSplit : public Verlet { double memory_usage(); private: - int master; // 1 if an Rspace proc, 0 if Kspace - int me_block; // proc ID within Rspace/Kspace block - int ratio; // ratio of Rspace procs to Kspace procs - int *qsize,*qdisp,*xsize,*xdisp; // MPI gather/scatter params for block comm - MPI_Comm block; // communicator within one block - int tip4p_flag; // 1 if PPPM/tip4p so do extra comm + int master; // 1 if an Rspace proc, 0 if Kspace + int me_block; // proc ID within Rspace/Kspace block + int ratio; // ratio of Rspace procs to Kspace procs + int *qsize, *qdisp, *xsize, *xdisp; // MPI gather/scatter params for block comm + MPI_Comm block; // communicator within one block + int tip4p_flag; // 1 if PPPM/tip4p so do extra comm - double **f_kspace; // copy of Kspace forces on Rspace procs + double **f_kspace; // copy of Kspace forces on Rspace procs int maxatom; void rk_setup(); @@ -50,7 +50,7 @@ class VerletSplit : public Verlet { void k2r_comm(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/compute_erotate_rigid.h b/src/RIGID/compute_erotate_rigid.h index 0d18db054e..3f27ffbf6c 100644 --- a/src/RIGID/compute_erotate_rigid.h +++ b/src/RIGID/compute_erotate_rigid.h @@ -36,7 +36,7 @@ class ComputeERotateRigid : public Compute { char *rfix; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/compute_ke_rigid.h b/src/RIGID/compute_ke_rigid.h index 6940628082..d86e77f262 100644 --- a/src/RIGID/compute_ke_rigid.h +++ b/src/RIGID/compute_ke_rigid.h @@ -36,7 +36,7 @@ class ComputeKERigid : public Compute { char *rfix; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/compute_rigid_local.h b/src/RIGID/compute_rigid_local.h index 73903d8945..04ccae0455 100644 --- a/src/RIGID/compute_rigid_local.h +++ b/src/RIGID/compute_rigid_local.h @@ -48,7 +48,7 @@ class ComputeRigidLocal : public Compute { void reallocate(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h index 056b5a4342..cbbd5a960d 100644 --- a/src/RIGID/fix_ehex.h +++ b/src/RIGID/fix_ehex.h @@ -11,7 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ - #ifdef FIX_CLASS // clang-format off FixStyle(ehex,FixEHEX); @@ -31,14 +30,14 @@ class FixEHEX : public Fix { public: FixEHEX(class LAMMPS *, int, char **); ~FixEHEX(); - int setmask(); + int setmask(); void init(); void end_of_step(); - void rescale(); + void rescale(); double compute_scalar(); double memory_usage(); void update_scalingmask(); - void com_properties(double *, double *, double *, double*, double *, double*); + void com_properties(double *, double *, double *, double *, double *, double *); bool rescale_atom(int i, class Region *region); virtual void grow_arrays(int nmax); bool check_cluster(tagint *shake_atom, int n, class Region *region); @@ -51,22 +50,22 @@ class FixEHEX : public Fix { char *idregion; int me; - double **x; // coordinates - double **f; // forces - double **v; // velocities - double *mass; // masses - double *rmass; // reduced masses - int *type; // atom types - int nlocal; // number of local atoms - class FixShake * fshake; // pointer to fix_shake/fix_rattle - int constraints; // constraints (0/1) - int cluster; // rescaling entire clusters (0/1) - int hex; // HEX mode (0/1) - bool *scalingmask; // scalingmask[i] determines whether - // the velocity of atom i is to be rescaled + double **x; // coordinates + double **f; // forces + double **v; // velocities + double *mass; // masses + double *rmass; // reduced masses + int *type; // atom types + int nlocal; // number of local atoms + class FixShake *fshake; // pointer to fix_shake/fix_rattle + int constraints; // constraints (0/1) + int cluster; // rescaling entire clusters (0/1) + int hex; // HEX mode (0/1) + bool *scalingmask; // scalingmask[i] determines whether + // the velocity of atom i is to be rescaled }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h index 0c9216304d..4366e1ad84 100644 --- a/src/RIGID/fix_rattle.h +++ b/src/RIGID/fix_rattle.h @@ -26,10 +26,10 @@ namespace LAMMPS_NS { class FixRattle : public FixShake { public: - double **vp; // array for unconstrained velocities - int comm_mode; // mode for communication pack/unpack - double derr_max; // distance error - double verr_max; // velocity error + double **vp; // array for unconstrained velocities + int comm_mode; // mode for communication pack/unpack + double derr_max; // distance error + double verr_max; // velocity error FixRattle(class LAMMPS *, int, char **); ~FixRattle(); @@ -38,7 +38,7 @@ class FixRattle : public FixShake { virtual void post_force(int); virtual void post_force_respa(int, int, int); virtual void final_integrate(); - virtual void final_integrate_respa(int,int); + virtual void final_integrate_respa(int, int); virtual void correct_coordinates(int vflag); virtual void correct_velocities(); @@ -63,7 +63,7 @@ class FixRattle : public FixShake { // debugging methods - bool check3angle(double ** v, int m, bool checkr, bool checkv); + bool check3angle(double **v, int m, bool checkr, bool checkv); bool check2(double **v, int m, bool checkr, bool checkv); bool check3(double **v, int m, bool checkr, bool checkv); bool check4(double **v, int m, bool checkr, bool checkv); @@ -71,7 +71,7 @@ class FixRattle : public FixShake { void end_of_step(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index 7433e760b7..c9b1ff5861 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -55,85 +55,85 @@ class FixRigid : public Fix { void zero_momentum(); void zero_rotation(); virtual int modify_param(int, char **); - virtual void *extract(const char*, int &); + virtual void *extract(const char *, int &); double extract_ke(); double extract_erotational(); double compute_array(int, int); protected: - int me,nprocs; - double dtv,dtf,dtq; + int me, nprocs; + double dtv, dtf, dtq; double *step_respa; int triclinic; - char *inpfile; // file to read rigid body attributes from + char *inpfile; // file to read rigid body attributes from - int rstyle; // SINGLE,MOLECULE,GROUP - int setupflag; // 1 if body properties are setup, else 0 - int earlyflag; // 1 if forces/torques computed at post_force() + int rstyle; // SINGLE,MOLECULE,GROUP + int setupflag; // 1 if body properties are setup, else 0 + int earlyflag; // 1 if forces/torques computed at post_force() - int dimension; // # of dimensions - int nbody; // # of rigid bodies - int nlinear; // # of linear rigid bodies - int *nrigid; // # of atoms in each rigid body - int *mol2body; // convert mol-ID to rigid body index - int *body2mol; // convert rigid body index to mol-ID - int maxmol; // size of mol2body = max mol-ID + int dimension; // # of dimensions + int nbody; // # of rigid bodies + int nlinear; // # of linear rigid bodies + int *nrigid; // # of atoms in each rigid body + int *mol2body; // convert mol-ID to rigid body index + int *body2mol; // convert rigid body index to mol-ID + int maxmol; // size of mol2body = max mol-ID - int *body; // which body each atom is part of (-1 if none) - double **displace; // displacement of each atom in body coords + int *body; // which body each atom is part of (-1 if none) + double **displace; // displacement of each atom in body coords - double *masstotal; // total mass of each rigid body - double **xcm; // coords of center-of-mass of each rigid body - double **vcm; // velocity of center-of-mass of each - double **fcm; // force on center-of-mass of each - double **inertia; // 3 principal components of inertia of each - double **ex_space,**ey_space,**ez_space; - // principal axes of each in space coords - double **angmom; // angular momentum of each in space coords - double **omega; // angular velocity of each in space coords - double **torque; // torque on each rigid body in space coords - double **quat; // quaternion of each rigid body - imageint *imagebody; // image flags of xcm of each rigid body - double **fflag; // flag for on/off of center-of-mass force - double **tflag; // flag for on/off of center-of-mass torque - double **langextra; // Langevin thermostat forces and torques + double *masstotal; // total mass of each rigid body + double **xcm; // coords of center-of-mass of each rigid body + double **vcm; // velocity of center-of-mass of each + double **fcm; // force on center-of-mass of each + double **inertia; // 3 principal components of inertia of each + double **ex_space, **ey_space, **ez_space; + // principal axes of each in space coords + double **angmom; // angular momentum of each in space coords + double **omega; // angular velocity of each in space coords + double **torque; // torque on each rigid body in space coords + double **quat; // quaternion of each rigid body + imageint *imagebody; // image flags of xcm of each rigid body + double **fflag; // flag for on/off of center-of-mass force + double **tflag; // flag for on/off of center-of-mass torque + double **langextra; // Langevin thermostat forces and torques - double **sum,**all; // work vectors for each rigid body - int **remapflag; // PBC remap flags for each rigid body + double **sum, **all; // work vectors for each rigid body + int **remapflag; // PBC remap flags for each rigid body - int extended; // 1 if any particles have extended attributes - int orientflag; // 1 if particles store spatial orientation - int dorientflag; // 1 if particles store dipole orientation - int reinitflag; // 1 if re-initialize rigid bodies between runs + int extended; // 1 if any particles have extended attributes + int orientflag; // 1 if particles store spatial orientation + int dorientflag; // 1 if particles store dipole orientation + int reinitflag; // 1 if re-initialize rigid bodies between runs - imageint *xcmimage; // internal image flags for atoms in rigid bodies - // set relative to in-box xcm of each body - int *eflags; // flags for extended particles - double **orient; // orientation vector of particle wrt rigid body - double **dorient; // orientation of dipole mu wrt rigid body + imageint *xcmimage; // internal image flags for atoms in rigid bodies + // set relative to in-box xcm of each body + int *eflags; // flags for extended particles + double **orient; // orientation vector of particle wrt rigid body + double **dorient; // orientation of dipole mu wrt rigid body - double tfactor; // scale factor on temperature of rigid bodies - int langflag; // 0/1 = no/yes Langevin thermostat + double tfactor; // scale factor on temperature of rigid bodies + int langflag; // 0/1 = no/yes Langevin thermostat - int tstat_flag; // NVT settings - double t_start,t_stop,t_target; - double t_period,t_freq; - int t_chain,t_iter,t_order; + int tstat_flag; // NVT settings + double t_start, t_stop, t_target; + double t_period, t_freq; + int t_chain, t_iter, t_order; - int pstat_flag; // NPT settings - double p_start[3],p_stop[3]; - double p_period[3],p_freq[3]; + int pstat_flag; // NPT settings + double p_start[3], p_stop[3]; + double p_period[3], p_freq[3]; int p_flag[3]; - int pcouple,pstyle; + int pcouple, pstyle; int p_chain; - int allremap; // remap all atoms - int dilate_group_bit; // mask for dilation group - char *id_dilate; // group name to dilate + int allremap; // remap all atoms + int dilate_group_bit; // mask for dilation group + char *id_dilate; // group name to dilate - char *id_gravity; // ID of fix gravity command to add gravity forces - double *gvec; // ptr to gravity vector inside the fix + char *id_gravity; // ID of fix gravity command to add gravity forces + double *gvec; // ptr to gravity vector inside the fix class RanMars *random; class AtomVecEllipsoid *avec_ellipsoid; @@ -147,11 +147,10 @@ class FixRigid : public Fix { void setup_bodies_dynamic(); void apply_langevin_thermostat(); void compute_forces_and_torques(); - void readfile(int, double *, double **, double **, double **, - imageint *, int *); + void readfile(int, double *, double **, double **, double **, imageint *, int *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h index 86492e5531..dc9d4ab513 100644 --- a/src/RIGID/fix_rigid_nh.h +++ b/src/RIGID/fix_rigid_nh.h @@ -34,40 +34,40 @@ class FixRigidNH : public FixRigid { void reset_target(double); protected: - double **conjqm; // conjugate quaternion momentum - double boltz,nktv2p,mvv2e; // boltzman constant, conversion factors + double **conjqm; // conjugate quaternion momentum + double boltz, nktv2p, mvv2e; // boltzman constant, conversion factors - int nf_t,nf_r; // trans/rot degrees of freedom - double *w,*wdti1,*wdti2,*wdti4; // Yoshida-Suzuki coefficients - double *q_t,*q_r; // trans/rot thermostat masses - double *eta_t,*eta_r; // trans/rot thermostat positions - double *eta_dot_t,*eta_dot_r; // trans/rot thermostat velocities - double *f_eta_t,*f_eta_r; // trans/rot thermostat forces + int nf_t, nf_r; // trans/rot degrees of freedom + double *w, *wdti1, *wdti2, *wdti4; // Yoshida-Suzuki coefficients + double *q_t, *q_r; // trans/rot thermostat masses + double *eta_t, *eta_r; // trans/rot thermostat positions + double *eta_dot_t, *eta_dot_r; // trans/rot thermostat velocities + double *f_eta_t, *f_eta_r; // trans/rot thermostat forces - double epsilon_mass[3], *q_b; // baro/thermo masses - double epsilon[3],*eta_b; // baro/thermo positions - double epsilon_dot[3],*eta_dot_b; // baro/thermo velocities - double *f_eta_b; // thermo forces - double akin_t,akin_r; // translational/rotational kinetic energies + double epsilon_mass[3], *q_b; // baro/thermo masses + double epsilon[3], *eta_b; // baro/thermo positions + double epsilon_dot[3], *eta_dot_b; // baro/thermo velocities + double *f_eta_b; // thermo forces + double akin_t, akin_r; // translational/rotational kinetic energies - int kspace_flag; // 1 if KSpace invoked, 0 if not - int nrigidfix; // number of rigid fixes - int *rfix; // indices of rigid fixes + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigidfix; // number of rigid fixes + int *rfix; // indices of rigid fixes - double vol0; // reference volume - double t0; // reference temperature - int pdim,g_f; // number of barostatted dims, total DoFs - double p_hydro; // hydrostatic target pressure - double p_freq_max; // maximum barostat frequency + double vol0; // reference volume + double t0; // reference temperature + int pdim, g_f; // number of barostatted dims, total DoFs + double p_hydro; // hydrostatic target pressure + double p_freq_max; // maximum barostat frequency - double mtk_term1,mtk_term2; // Martyna-Tobias-Klein corrections + double mtk_term1, mtk_term2; // Martyna-Tobias-Klein corrections double t_current; - double p_current[3],p_target[3]; + double p_current[3], p_target[3]; - char *id_temp,*id_press; - class Compute *temperature,*pressure; - int tcomputeflag,pcomputeflag; // 1 = compute was created by fix. 0 = external + char *id_temp, *id_press; + class Compute *temperature, *pressure; + int tcomputeflag, pcomputeflag; // 1 = compute was created by fix. 0 = external void couple(); void remap(); @@ -88,14 +88,14 @@ class FixRigidNH : public FixRigid { inline double FixRigidNH::maclaurin_series(double x) { - double x2,x4; + double x2, x4; x2 = x * x; x4 = x2 * x2; - return (1.0 + (1.0/6.0) * x2 + (1.0/120.0) * x4 + (1.0/5040.0) * x2 * x4 + - (1.0/362880.0) * x4 * x4); + return (1.0 + (1.0 / 6.0) * x2 + (1.0 / 120.0) * x4 + (1.0 / 5040.0) * x2 * x4 + + (1.0 / 362880.0) * x4 * x4); } -} +} // namespace LAMMPS_NS #endif diff --git a/src/RIGID/fix_rigid_nh_small.h b/src/RIGID/fix_rigid_nh_small.h index 54d5421ceb..0913d03cd3 100644 --- a/src/RIGID/fix_rigid_nh_small.h +++ b/src/RIGID/fix_rigid_nh_small.h @@ -34,40 +34,40 @@ class FixRigidNHSmall : public FixRigidSmall { void reset_target(double); protected: - double boltz,nktv2p,mvv2e; // boltzman constant, conversion factors + double boltz, nktv2p, mvv2e; // boltzman constant, conversion factors - int dimension; // # of dimensions - int nf_t,nf_r; // trans/rot degrees of freedom - double *w,*wdti1,*wdti2,*wdti4; // Yoshida-Suzuki coefficients - double *q_t,*q_r; // trans/rot thermostat masses - double *eta_t,*eta_r; // trans/rot thermostat positions - double *eta_dot_t,*eta_dot_r; // trans/rot thermostat velocities - double *f_eta_t,*f_eta_r; // trans/rot thermostat forces + int dimension; // # of dimensions + int nf_t, nf_r; // trans/rot degrees of freedom + double *w, *wdti1, *wdti2, *wdti4; // Yoshida-Suzuki coefficients + double *q_t, *q_r; // trans/rot thermostat masses + double *eta_t, *eta_r; // trans/rot thermostat positions + double *eta_dot_t, *eta_dot_r; // trans/rot thermostat velocities + double *f_eta_t, *f_eta_r; // trans/rot thermostat forces - double epsilon_mass[3], *q_b; // baro/thermo masses - double epsilon[3],*eta_b; // baro/thermo positions - double epsilon_dot[3],*eta_dot_b; // baro/thermo velocities - double *f_eta_b; // thermo forces - double akin_t,akin_r; // translational/rotational kinetic energies + double epsilon_mass[3], *q_b; // baro/thermo masses + double epsilon[3], *eta_b; // baro/thermo positions + double epsilon_dot[3], *eta_dot_b; // baro/thermo velocities + double *f_eta_b; // thermo forces + double akin_t, akin_r; // translational/rotational kinetic energies - int kspace_flag; // 1 if KSpace invoked, 0 if not - int nrigidfix; // number of rigid fixes - int *rfix; // indices of rigid fixes + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigidfix; // number of rigid fixes + int *rfix; // indices of rigid fixes - double vol0; // reference volume - double t0; // reference temperature - int pdim,g_f; // number of barostatted dims, total DoFs - double p_hydro; // hydrostatic target pressure - double p_freq_max; // maximum barostat frequency + double vol0; // reference volume + double t0; // reference temperature + int pdim, g_f; // number of barostatted dims, total DoFs + double p_hydro; // hydrostatic target pressure + double p_freq_max; // maximum barostat frequency - double mtk_term1,mtk_term2; // Martyna-Tobias-Klein corrections + double mtk_term1, mtk_term2; // Martyna-Tobias-Klein corrections - double t_target,t_current; + double t_target, t_current; double t_freq; - char *id_temp,*id_press; - class Compute *temperature,*pressure; - int tcomputeflag,pcomputeflag; // 1 = compute was created by fix. 0 = external + char *id_temp, *id_press; + class Compute *temperature, *pressure; + int tcomputeflag, pcomputeflag; // 1 = compute was created by fix. 0 = external void couple(); void remap(); @@ -89,14 +89,14 @@ class FixRigidNHSmall : public FixRigidSmall { inline double FixRigidNHSmall::maclaurin_series(double x) { - double x2,x4; + double x2, x4; x2 = x * x; x4 = x2 * x2; - return (1.0 + (1.0/6.0) * x2 + (1.0/120.0) * x4 + (1.0/5040.0) * x2 * x4 + - (1.0/362880.0) * x4 * x4); + return (1.0 + (1.0 / 6.0) * x2 + (1.0 / 120.0) * x4 + (1.0 / 5040.0) * x2 * x4 + + (1.0 / 362880.0) * x4 * x4); } -} +} // namespace LAMMPS_NS #endif diff --git a/src/RIGID/fix_rigid_nph.h b/src/RIGID/fix_rigid_nph.h index 7548674aae..b0fed2659d 100644 --- a/src/RIGID/fix_rigid_nph.h +++ b/src/RIGID/fix_rigid_nph.h @@ -30,8 +30,7 @@ class FixRigidNPH : public FixRigidNH { ~FixRigidNPH() {} }; - -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rigid_nph_small.h b/src/RIGID/fix_rigid_nph_small.h index d24017fe8a..8c96deec11 100644 --- a/src/RIGID/fix_rigid_nph_small.h +++ b/src/RIGID/fix_rigid_nph_small.h @@ -30,8 +30,7 @@ class FixRigidNPHSmall : public FixRigidNHSmall { ~FixRigidNPHSmall() {} }; - -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rigid_npt.h b/src/RIGID/fix_rigid_npt.h index e03f07cf93..a9e6702dc8 100644 --- a/src/RIGID/fix_rigid_npt.h +++ b/src/RIGID/fix_rigid_npt.h @@ -30,8 +30,7 @@ class FixRigidNPT : public FixRigidNH { ~FixRigidNPT() {} }; - -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h index b295d5e67f..e6e2eabf5d 100644 --- a/src/RIGID/fix_rigid_npt_small.h +++ b/src/RIGID/fix_rigid_npt_small.h @@ -30,8 +30,7 @@ class FixRigidNPTSmall : public FixRigidNHSmall { ~FixRigidNPTSmall() {} }; - -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rigid_nve.h b/src/RIGID/fix_rigid_nve.h index 1a46ef3b00..61bdbaa229 100644 --- a/src/RIGID/fix_rigid_nve.h +++ b/src/RIGID/fix_rigid_nve.h @@ -30,7 +30,7 @@ class FixRigidNVE : public FixRigidNH { ~FixRigidNVE() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rigid_nve_small.h b/src/RIGID/fix_rigid_nve_small.h index 0b02f60aaf..a1c3f9442a 100644 --- a/src/RIGID/fix_rigid_nve_small.h +++ b/src/RIGID/fix_rigid_nve_small.h @@ -30,7 +30,7 @@ class FixRigidNVESmall : public FixRigidNHSmall { ~FixRigidNVESmall() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rigid_nvt.h b/src/RIGID/fix_rigid_nvt.h index 548ef7a9d4..b4ad1ff188 100644 --- a/src/RIGID/fix_rigid_nvt.h +++ b/src/RIGID/fix_rigid_nvt.h @@ -30,7 +30,7 @@ class FixRigidNVT : public FixRigidNH { ~FixRigidNVT() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rigid_nvt_small.h b/src/RIGID/fix_rigid_nvt_small.h index 556de6689a..864446e3e4 100644 --- a/src/RIGID/fix_rigid_nvt_small.h +++ b/src/RIGID/fix_rigid_nvt_small.h @@ -30,7 +30,7 @@ class FixRigidNVTSmall : public FixRigidNHSmall { ~FixRigidNVTSmall() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index 8a6df29d55..10b713edb9 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -61,72 +61,72 @@ class FixRigidSmall : public Fix { void zero_momentum(); void zero_rotation(); int modify_param(int, char **); - void *extract(const char*, int &); + void *extract(const char *, int &); double extract_ke(); double extract_erotational(); double compute_scalar(); double memory_usage(); protected: - int me,nprocs; - double dtv,dtf,dtq; + int me, nprocs; + double dtv, dtf, dtq; double *step_respa; int triclinic; - char *inpfile; // file to read rigid body attributes from - int setupflag; // 1 if body properties are setup, else 0 - int earlyflag; // 1 if forces/torques are computed at post_force() - int commflag; // various modes of forward/reverse comm - int customflag; // 1 if custom property/variable define bodies - int nbody; // total # of rigid bodies - int nlinear; // total # of linear rigid bodies - tagint maxmol; // max mol-ID - double maxextent; // furthest distance from body owner to body atom + char *inpfile; // file to read rigid body attributes from + int setupflag; // 1 if body properties are setup, else 0 + int earlyflag; // 1 if forces/torques are computed at post_force() + int commflag; // various modes of forward/reverse comm + int customflag; // 1 if custom property/variable define bodies + int nbody; // total # of rigid bodies + int nlinear; // total # of linear rigid bodies + tagint maxmol; // max mol-ID + double maxextent; // furthest distance from body owner to body atom struct Body { - double mass; // total mass of body - double xcm[3]; // COM position - double vcm[3]; // COM velocity - double fcm[3]; // force on COM - double torque[3]; // torque around COM - double quat[4]; // quaternion for orientation of body - double inertia[3]; // 3 principal components of inertia - double ex_space[3]; // principal axes in space coords + double mass; // total mass of body + double xcm[3]; // COM position + double vcm[3]; // COM velocity + double fcm[3]; // force on COM + double torque[3]; // torque around COM + double quat[4]; // quaternion for orientation of body + double inertia[3]; // 3 principal components of inertia + double ex_space[3]; // principal axes in space coords double ey_space[3]; double ez_space[3]; - double angmom[3]; // space-frame angular momentum of body - double omega[3]; // space-frame omega of body - double conjqm[4]; // conjugate quaternion momentum - imageint image; // image flags of xcm - int remapflag[4]; // PBC remap flags - int ilocal; // index of owning atom + double angmom[3]; // space-frame angular momentum of body + double omega[3]; // space-frame omega of body + double conjqm[4]; // conjugate quaternion momentum + imageint image; // image flags of xcm + int remapflag[4]; // PBC remap flags + int ilocal; // index of owning atom }; - Body *body; // list of rigid bodies, owned and ghost - int nlocal_body; // # of owned rigid bodies - int nghost_body; // # of ghost rigid bodies - int nmax_body; // max # of bodies that body can hold - int bodysize; // sizeof(Body) in doubles + Body *body; // list of rigid bodies, owned and ghost + int nlocal_body; // # of owned rigid bodies + int nghost_body; // # of ghost rigid bodies + int nmax_body; // max # of bodies that body can hold + int bodysize; // sizeof(Body) in doubles // per-atom quantities // only defined for owned atoms, except bodyown for own+ghost - int *bodyown; // index of body if atom owns a body, -1 if not - tagint *bodytag; // ID of body this atom is in, 0 if none - // ID = tag of atom that owns body - int *atom2body; // index of owned/ghost body this atom is in, -1 if not - // can point to original or any image of the body - imageint *xcmimage; // internal image flags for atoms in rigid bodies - // set relative to in-box xcm of each body - double **displace; // displacement of each atom in body coords - int *eflags; // flags for extended particles - double **orient; // orientation vector of particle wrt rigid body - double **dorient; // orientation of dipole mu wrt rigid body + int *bodyown; // index of body if atom owns a body, -1 if not + tagint *bodytag; // ID of body this atom is in, 0 if none + // ID = tag of atom that owns body + int *atom2body; // index of owned/ghost body this atom is in, -1 if not + // can point to original or any image of the body + imageint *xcmimage; // internal image flags for atoms in rigid bodies + // set relative to in-box xcm of each body + double **displace; // displacement of each atom in body coords + int *eflags; // flags for extended particles + double **orient; // orientation vector of particle wrt rigid body + double **dorient; // orientation of dipole mu wrt rigid body - int extended; // 1 if any particles have extended attributes - int orientflag; // 1 if particles store spatial orientation - int dorientflag; // 1 if particles store dipole orientation - int reinitflag; // 1 if re-initialize rigid bodies between runs + int extended; // 1 if any particles have extended attributes + int orientflag; // 1 if particles store spatial orientation + int dorientflag; // 1 if particles store dipole orientation + int reinitflag; // 1 if re-initialize rigid bodies between runs class AtomVecEllipsoid *avec_ellipsoid; class AtomVecLine *avec_line; @@ -134,8 +134,8 @@ class FixRigidSmall : public Fix { // temporary per-body storage - int **counts; // counts of atom types in bodies - double **itensor; // 6 space-frame components of inertia tensor + int **counts; // counts of atom types in bodies + double **itensor; // 6 space-frame components of inertia tensor // mass per body, accessed by granular pair styles @@ -144,30 +144,30 @@ class FixRigidSmall : public Fix { // Langevin thermostatting - int langflag; // 0/1 = no/yes Langevin thermostat - double t_start,t_stop,t_period; // thermostat params - double **langextra; // Langevin thermostat forces and torques - int maxlang; // max size of langextra - class RanMars *random; // RNG + int langflag; // 0/1 = no/yes Langevin thermostat + double t_start, t_stop, t_period; // thermostat params + double **langextra; // Langevin thermostat forces and torques + int maxlang; // max size of langextra + class RanMars *random; // RNG - int tstat_flag,pstat_flag; // 0/1 = no/yes thermostat/barostat + int tstat_flag, pstat_flag; // 0/1 = no/yes thermostat/barostat - int t_chain,t_iter,t_order; + int t_chain, t_iter, t_order; - double p_start[3],p_stop[3]; - double p_period[3],p_freq[3]; + double p_start[3], p_stop[3]; + double p_period[3], p_freq[3]; int p_flag[3]; - int pcouple,pstyle; + int pcouple, pstyle; int p_chain; - int allremap; // remap all atoms - int dilate_group_bit; // mask for dilation group - char *id_dilate; // group name to dilate + int allremap; // remap all atoms + int dilate_group_bit; // mask for dilation group + char *id_dilate; // group name to dilate - char *id_gravity; // ID of fix gravity command to add gravity forces - double *gvec; // ptr to gravity vector inside the fix + char *id_gravity; // ID of fix gravity command to add gravity forces + double *gvec; // ptr to gravity vector inside the fix - double p_current[3],p_target[3]; + double p_current[3], p_target[3]; // molecules added on-the-fly as rigid bodies @@ -179,8 +179,8 @@ class FixRigidSmall : public Fix { double rsqfar; struct InRvous { - int me,ilocal; - tagint atomID,bodyID; + int me, ilocal; + tagint atomID, bodyID; double x[3]; }; @@ -212,7 +212,7 @@ class FixRigidSmall : public Fix { //void check(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index f5c1bf11e9..e70db6eba1 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class FixShake : public Fix { - friend class FixEHEX; + friend class FixEHEX; public: FixShake(class LAMMPS *, int, char **); @@ -59,64 +59,64 @@ class FixShake : public Fix { void *extract(const char *, int &); protected: - int vflag_post_force; // store the vflag of last post_force call - int respa; // 0 = vel. Verlet, 1 = respa - int me,nprocs; - int rattle; // 0 = SHAKE, 1 = RATTLE - double tolerance; // SHAKE tolerance - int max_iter; // max # of SHAKE iterations - int output_every; // SHAKE stat output every so often - bigint next_output; // timestep for next output + int vflag_post_force; // store the vflag of last post_force call + int respa; // 0 = vel. Verlet, 1 = respa + int me, nprocs; + int rattle; // 0 = SHAKE, 1 = RATTLE + double tolerance; // SHAKE tolerance + int max_iter; // max # of SHAKE iterations + int output_every; // SHAKE stat output every so often + bigint next_output; // timestep for next output - // settings from input command - int *bond_flag,*angle_flag; // bond/angle types to constrain - int *type_flag; // constrain bonds to these types - double *mass_list; // constrain bonds to these masses - int nmass; // # of masses in mass_list + // settings from input command + int *bond_flag, *angle_flag; // bond/angle types to constrain + int *type_flag; // constrain bonds to these types + double *mass_list; // constrain bonds to these masses + int nmass; // # of masses in mass_list - int molecular; // copy of atom->molecular - double *bond_distance,*angle_distance; // constraint distances + int molecular; // copy of atom->molecular + double *bond_distance, *angle_distance; // constraint distances - int ifix_respa; // rRESPA fix needed by SHAKE - int nlevels_respa; // copies of needed rRESPA variables + int ifix_respa; // rRESPA fix needed by SHAKE + int nlevels_respa; // copies of needed rRESPA variables int *loop_respa; double *step_respa; - double **x,**v,**f; // local ptrs to atom class quantities - double **ftmp,**vtmp; // pointers to temporary arrays for f,v + double **x, **v, **f; // local ptrs to atom class quantities + double **ftmp, **vtmp; // pointers to temporary arrays for f,v - double *mass,*rmass; + double *mass, *rmass; int *type; int nlocal; - // atom-based arrays - int *shake_flag; // 0 if atom not in SHAKE cluster - // 1 = size 3 angle cluster - // 2,3,4 = size of bond-only cluster - tagint **shake_atom; // global IDs of atoms in cluster - // central atom is 1st - // lowest global ID is 1st for size 2 - int **shake_type; // bondtype of each bond in cluster - // for angle cluster, 3rd value - // is angletype - double **xshake; // unconstrained atom coords - int *nshake; // count + // atom-based arrays + int *shake_flag; // 0 if atom not in SHAKE cluster + // 1 = size 3 angle cluster + // 2,3,4 = size of bond-only cluster + tagint **shake_atom; // global IDs of atoms in cluster + // central atom is 1st + // lowest global ID is 1st for size 2 + int **shake_type; // bondtype of each bond in cluster + // for angle cluster, 3rd value + // is angletype + double **xshake; // unconstrained atom coords + int *nshake; // count - double dtv,dtfsq; // timesteps for trial move - double dtf_inner,dtf_innerhalf; // timesteps for rRESPA trial move + double dtv, dtfsq; // timesteps for trial move + double dtf_inner, dtf_innerhalf; // timesteps for rRESPA trial move - int *list; // list of clusters to SHAKE - int nlist,maxlist; // size and max-size of list + int *list; // list of clusters to SHAKE + int nlist, maxlist; // size and max-size of list - // stat quantities - int *b_count,*b_count_all; // counts for each bond type - double *b_ave,*b_max,*b_min; // ave/max/min dist for each bond type - double *b_ave_all,*b_max_all,*b_min_all; // MPI summing arrays - int *a_count,*a_count_all; // ditto for angle types - double *a_ave,*a_max,*a_min; - double *a_ave_all,*a_max_all,*a_min_all; + // stat quantities + int *b_count, *b_count_all; // counts for each bond type + double *b_ave, *b_max, *b_min; // ave/max/min dist for each bond type + double *b_ave_all, *b_max_all, *b_min_all; // MPI summing arrays + int *a_count, *a_count_all; // ditto for angle types + double *a_ave, *a_max, *a_min; + double *a_ave_all, *a_max_all, *a_min_all; - class Molecule **atommols; // atom style template pointer - class Molecule **onemols; // molecule added on-the-fly + class Molecule **atommols; // atom style template pointer + class Molecule **onemols; // molecule added on-the-fly int nmol; void find_clusters(); @@ -148,12 +148,12 @@ class FixShake : public Fix { }; struct PartnerInfo { - tagint atomID,partnerID; - int mask,type,massflag,bondtype; + tagint atomID, partnerID; + int mask, type, massflag, bondtype; }; struct NShakeInfo { - tagint atomID,partnerID; + tagint atomID, partnerID; int nshake; }; @@ -172,7 +172,7 @@ class FixShake : public Fix { static int rendezvous_shake(int, char *, int &, int *&, char *&, void *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/RIGID/rigid_const.h b/src/RIGID/rigid_const.h index b37bd9fad2..459e0c3663 100644 --- a/src/RIGID/rigid_const.h +++ b/src/RIGID/rigid_const.h @@ -10,6 +10,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +// clang-format off #ifndef LMP_RIGID_CONST_H #define LMP_RIGID_CONST_H @@ -17,10 +18,10 @@ namespace LAMMPS_NS { namespace RigidConst { - enum{SINGLE,MOLECULE,GROUP}; - enum{NONE,XYZ,XY,YZ,XZ}; - enum{ISO,ANISO,TRICLINIC}; - enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF}; + enum{SINGLE, MOLECULE, GROUP}; + enum{NONE, XYZ, XY, YZ, XZ}; + enum{ISO, ANISO, TRICLINIC}; + enum{FULL_BODY, INITIAL, FINAL, FORCE_TORQUE, VCM_ANGMOM, XCM_MASS, ITENSOR, DOF}; enum {POINT = 1<<0, SPHERE = 1<<1, diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index d4022d8ca1..5764e67a59 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -44,14 +44,14 @@ class FixAppendAtoms : public Fix { int scaleflag, freq; int nbasis; int *basistype; - int advance,advance_sum; - double size,spatlead; + int advance, advance_sum; + double size, spatlead; char *spatialid; double tfactor; - double *gfactor1,*gfactor2; + double *gfactor1, *gfactor2; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h index 4e99813754..2aee1c1847 100644 --- a/src/SHOCK/fix_msst.h +++ b/src/SHOCK/fix_msst.h @@ -41,59 +41,59 @@ class FixMSST : public Fix { double memory_usage(); private: - double dtv,dtf,dthalf; // full and half step sizes - double boltz,nktv2p, mvv2e; // Boltzmann factor and unit conversions - double total_mass; // mass of the computational cell + double dtv, dtf, dthalf; // full and half step sizes + double boltz, nktv2p, mvv2e; // Boltzmann factor and unit conversions + double total_mass; // mass of the computational cell - double omega[3]; // time derivative of the volume - double p_current[3],dilation[3]; - double qmass; // effective cell mass - double mu; // effective cell viscosity - double tscale; // converts thermal energy to compressive - // strain ke at simulation start - int dftb; // flag for use with DFTB+ + double omega[3]; // time derivative of the volume + double p_current[3], dilation[3]; + double qmass; // effective cell mass + double mu; // effective cell viscosity + double tscale; // converts thermal energy to compressive + // strain ke at simulation start + int dftb; // flag for use with DFTB+ - double velocity_sum; // sum of the velocities squared - double damping; // damping function for TS force term at - // small volume difference (v0 - vol) - double T0S0; // initial TS term for DFTB+ simulations - double S_elec,S_elec_1,S_elec_2; // time history of electron entropy - // for DFTB+ simulaitons - double TS_dot; // time derivative of TS term for - // DFTB+ simulations + double velocity_sum; // sum of the velocities squared + double damping; // damping function for TS force term at + // small volume difference (v0 - vol) + double T0S0; // initial TS term for DFTB+ simulations + double S_elec, S_elec_1, S_elec_2; // time history of electron entropy + // for DFTB+ simulaitons + double TS_dot; // time derivative of TS term for + // DFTB+ simulations - double **old_velocity; // saved velocities + double **old_velocity; // saved velocities - int kspace_flag; // 1 if KSpace invoked, 0 if not - int nrigid; // number of rigid fixes - int *rfix; // indices of rigid fixes + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigid; // number of rigid fixes + int *rfix; // indices of rigid fixes - char *id_temp,*id_press; // strings with identifiers of - char *id_pe; // created computes + char *id_temp, *id_press; // strings with identifiers of + char *id_pe; // created computes - class Compute *temperature; // computes created to evaluate - class Compute *pressure; // thermodynamic quantities + class Compute *temperature; // computes created to evaluate + class Compute *pressure; // thermodynamic quantities class Compute *pe; - int tflag,pflag,vsflag,peflag; // flags to keep track of computes that - // were created + int tflag, pflag, vsflag, peflag; // flags to keep track of computes that + // were created // shock initial conditions - double e0; // initial energy - double v0; // initial volume - double p0; // initial pressure - double velocity; // velocity of the shock - double lagrangian_position; // Lagrangian location of computational cell - int direction; // direction of shock - int p0_set; // is pressure set - int v0_set; // is volume set - int e0_set; // is energy set - double TS_int; // needed for conserved quantity - // with thermal electronic excitations - double beta; // energy conservation scaling factor + double e0; // initial energy + double v0; // initial volume + double p0; // initial pressure + double velocity; // velocity of the shock + double lagrangian_position; // Lagrangian location of computational cell + int direction; // direction of shock + int p0_set; // is pressure set + int v0_set; // is volume set + int e0_set; // is energy set + double TS_int; // needed for conserved quantity + // with thermal electronic excitations + double beta; // energy conservation scaling factor - int maxold; // allocated size of old_velocity - class FixExternal *fix_external; // ptr to fix external + int maxold; // allocated size of old_velocity + class FixExternal *fix_external; // ptr to fix external // functions @@ -108,7 +108,7 @@ class FixMSST : public Fix { double compute_vsum(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SHOCK/fix_nphug.h b/src/SHOCK/fix_nphug.h index d0679678be..88c3096d51 100644 --- a/src/SHOCK/fix_nphug.h +++ b/src/SHOCK/fix_nphug.h @@ -31,11 +31,11 @@ class FixNPHug : public FixNH { void init(); void setup(int); int modify_param(int, char **); - int pack_restart_data(double *); // pack restart data + int pack_restart_data(double *); // pack restart data void restart(char *); private: - class Compute *pe; // PE compute pointer + class Compute *pe; // PE compute pointer void compute_temp_target(); double compute_vector(int); @@ -47,15 +47,15 @@ class FixNPHug : public FixNH { char *id_pe; int peflag; - int v0_set,p0_set,e0_set; - double v0,p0,e0,rho0; + int v0_set, p0_set, e0_set; + double v0, p0, e0, rho0; int idir; int uniaxial; int size_restart_global(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SHOCK/fix_wall_piston.h b/src/SHOCK/fix_wall_piston.h index 63e7a5c8d5..91a9d301a3 100644 --- a/src/SHOCK/fix_wall_piston.h +++ b/src/SHOCK/fix_wall_piston.h @@ -32,16 +32,18 @@ class FixWallPiston : public Fix { void initial_integrate(int); private: - int xloflag,xhiflag,yloflag,yhiflag,zloflag,zhiflag; - int scaleflag, roughflag, rampflag, rampNL1flag, rampNL2flag, rampNL3flag, rampNL4flag, rampNL5flag; - double roughdist,roughoff,x0,y0,z0,vx,vy,vz,maxvx,maxvy,maxvz,paccelx,paccely,paccelz, angfreq; + int xloflag, xhiflag, yloflag, yhiflag, zloflag, zhiflag; + int scaleflag, roughflag, rampflag, rampNL1flag, rampNL2flag, rampNL3flag, rampNL4flag, + rampNL5flag; + double roughdist, roughoff, x0, y0, z0, vx, vy, vz, maxvx, maxvy, maxvz, paccelx, paccely, + paccelz, angfreq; int tempflag, tseed; double t_target, t_period, t_extent; class RanMars *randomt; - double *gfactor1,*gfactor2; + double *gfactor1, *gfactor2; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SNAP/compute_sna_atom.h b/src/SNAP/compute_sna_atom.h index 0a9953b2f0..7049655531 100644 --- a/src/SNAP/compute_sna_atom.h +++ b/src/SNAP/compute_sna_atom.h @@ -42,14 +42,14 @@ class ComputeSNAAtom : public Compute { double rcutfac; double *radelem; double *wjelem; - int * map; // map types to [0,nelements) + int *map; // map types to [0,nelements) int nelements, chemflag; - class SNA* snaptr; + class SNA *snaptr; double cutmax; int quadraticflag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SNAP/compute_snad_atom.h b/src/SNAP/compute_snad_atom.h index 8d448b613a..ce9fc8f09d 100644 --- a/src/SNAP/compute_snad_atom.h +++ b/src/SNAP/compute_snad_atom.h @@ -44,14 +44,14 @@ class ComputeSNADAtom : public Compute { double rcutfac; double *radelem; double *wjelem; - int *map; // map types to [0,nelements) + int *map; // map types to [0,nelements) int nelements, chemflag; - class SNA* snaptr; + class SNA *snaptr; double cutmax; int quadraticflag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SNAP/compute_snap.h b/src/SNAP/compute_snap.h index a7230f272a..23364d559f 100644 --- a/src/SNAP/compute_snap.h +++ b/src/SNAP/compute_snap.h @@ -44,9 +44,9 @@ class ComputeSnap : public Compute { double rcutfac; double *radelem; double *wjelem; - int *map; // map types to [0,nelements) + int *map; // map types to [0,nelements) int nelements, chemflag; - class SNA* snaptr; + class SNA *snaptr; double cutmax; int quadraticflag; @@ -56,7 +56,7 @@ class ComputeSnap : public Compute { void dbdotr_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SNAP/compute_snav_atom.h b/src/SNAP/compute_snav_atom.h index acd13d36e4..d4dfffafe1 100644 --- a/src/SNAP/compute_snav_atom.h +++ b/src/SNAP/compute_snav_atom.h @@ -44,13 +44,13 @@ class ComputeSNAVAtom : public Compute { double rcutfac; double *radelem; double *wjelem; - int *map; // map types to [0,nelements) + int *map; // map types to [0,nelements) int nelements, chemflag; - class SNA* snaptr; + class SNA *snaptr; int quadraticflag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h index facb75868d..ed9cc7c2fe 100644 --- a/src/SNAP/pair_snap.h +++ b/src/SNAP/pair_snap.h @@ -25,7 +25,7 @@ PairStyle(snap,PairSNAP); namespace LAMMPS_NS { class PairSNAP : public Pair { -public: + public: PairSNAP(class LAMMPS *); ~PairSNAP(); virtual void compute(int, int); @@ -35,35 +35,35 @@ public: virtual double init_one(int, int); virtual double memory_usage(); - double rcutfac, quadraticflag; // declared public to workaround gcc 4.9 - int ncoeff; // compiler bug, manifest in KOKKOS package + double rcutfac, quadraticflag; // declared public to workaround gcc 4.9 + int ncoeff; // compiler bug, manifest in KOKKOS package -protected: + protected: int ncoeffq, ncoeffall; - class SNA* snaptr; + class SNA *snaptr; virtual void allocate(); void read_files(char *, char *); - inline int equal(double* x,double* y); - inline double dist2(double* x,double* y); + inline int equal(double *x, double *y); + inline double dist2(double *x, double *y); void compute_beta(); void compute_bispectrum(); - double rcutmax; // max cutoff for all elements - double *radelem; // element radii - double *wjelem; // elements weights - double **coeffelem; // element bispectrum coefficients - double** beta; // betas for all atoms in list - double** bispectrum; // bispectrum components for all atoms in list + double rcutmax; // max cutoff for all elements + double *radelem; // element radii + double *wjelem; // elements weights + double **coeffelem; // element bispectrum coefficients + double **beta; // betas for all atoms in list + double **bispectrum; // bispectrum components for all atoms in list int twojmax, switchflag, bzeroflag, bnormflag; int chemflag, wselfallflag; int chunksize; double rfac0, rmin0, wj1, wj2; - int rcutfacflag, twojmaxflag; // flags for required parameters - int beta_max; // length of beta + int rcutfacflag, twojmaxflag; // flags for required parameters + int beta_max; // length of beta }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h index 1444fecaf7..5bab5e74fb 100644 --- a/src/SNAP/sna.h +++ b/src/SNAP/sna.h @@ -32,10 +32,10 @@ struct SNA_BINDICES { class SNA : protected Pointers { -public: - SNA(LAMMPS*, double, int, double, int, int, int, int, int, int); + public: + SNA(LAMMPS *, double, int, double, int, int, int, int, int, int); - SNA(LAMMPS* lmp) : Pointers(lmp) {}; + SNA(LAMMPS *lmp) : Pointers(lmp){}; ~SNA(); void build_indexlist(); void init(); @@ -47,58 +47,56 @@ public: void compute_ui(int, int); void compute_zi(); - void compute_yi(const double*); - void compute_yterm(int, int, int, const double*); + void compute_yi(const double *); + void compute_yterm(int, int, int, const double *); void compute_bi(int); // functions for derivatives - void compute_duidrj(double*, double, double, int, int); + void compute_duidrj(double *, double, double, int, int); void compute_dbidrj(); - void compute_deidrj(double*); + void compute_deidrj(double *); double compute_sfac(double, double); double compute_dsfac(double, double); - double* blist; - double** dblist; - double** rij; - int* inside; - double* wj; - double* rcutij; - int* element; // index on [0,nelements) + double *blist; + double **dblist; + double **rij; + int *inside; + double *wj; + double *rcutij; + int *element; // index on [0,nelements) int nmax; void grow_rij(int); int twojmax; - double* ylist_r, * ylist_i; + double *ylist_r, *ylist_i; int idxcg_max, idxu_max, idxz_max, idxb_max; - - -private: + private: double rmin0, rfac0; // data for bispectrum coefficients - SNA_ZINDICES* idxz; - SNA_BINDICES* idxb; + SNA_ZINDICES *idxz; + SNA_BINDICES *idxb; - double** rootpqarray; - double* cglist; - int*** idxcg_block; + double **rootpqarray; + double *cglist; + int ***idxcg_block; - double* ulisttot_r, * ulisttot_i; - double** ulist_r_ij, ** ulist_i_ij; - int* idxu_block; + double *ulisttot_r, *ulisttot_i; + double **ulist_r_ij, **ulist_i_ij; + int *idxu_block; - double* zlist_r, * zlist_i; - int*** idxz_block; + double *zlist_r, *zlist_i; + int ***idxz_block; - int*** idxb_block; + int ***idxb_block; - double** dulist_r, ** dulist_i; - int elem_duarray; // element of j in derivative + double **dulist_r, **dulist_i; + int elem_duarray; // element of j in derivative void create_twojmax_arrays(); void destroy_twojmax_arrays(); @@ -107,12 +105,10 @@ private: void init_rootpqarray(); void zero_uarraytot(int); void add_uarraytot(double, double, double, int, int); - void compute_uarray(double, double, double, - double, double, int); + void compute_uarray(double, double, double, double, double, int); double deltacg(int, int, int); void compute_ncoeff(); - void compute_duarray(double, double, double, - double, double, double, double, double, int); + void compute_duarray(double, double, double, double, double, double, double, double, int); // Sets the style for the switching function // 0 = none @@ -122,17 +118,17 @@ private: // Self-weight double wself; - int bzero_flag; // 1 if bzero subtracted from barray - double* bzero; // array of B values for isolated atoms - int bnorm_flag; // 1 if barray divided by j+1 - int chem_flag; // 1 for multi-element bispectrum components - int wselfall_flag; // 1 for adding wself to all element labelings - int nelements; // number of elements - int ndoubles; // number of multi-element pairs - int ntriples; // number of multi-element triplets + int bzero_flag; // 1 if bzero subtracted from barray + double *bzero; // array of B values for isolated atoms + int bnorm_flag; // 1 if barray divided by j+1 + int chem_flag; // 1 for multi-element bispectrum components + int wselfall_flag; // 1 for adding wself to all element labelings + int nelements; // number of elements + int ndoubles; // number of multi-element pairs + int ntriples; // number of multi-element triplets }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index 305ac737e1..cc2b297f02 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -33,10 +33,10 @@ class AtomVecSpin : public AtomVec { void data_atom_post(int); private: - double **sp,**fm,**fm_long; + double **sp, **fm, **fm_long; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index 4127314ca1..f3e6e32d75 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -32,11 +32,11 @@ class ComputeSpin : public Compute { void compute_vector(); private: - int pair_spin_flag; // magnetic pair flags - int long_spin_flag; // magnetic long-range flag - int precession_spin_flag; // magnetic precession flags + int pair_spin_flag; // magnetic pair flags + int long_spin_flag; // magnetic long-range flag + int precession_spin_flag; // magnetic precession flags - double kb,hbar; + double kb, hbar; // pointers to magnetic fixes @@ -44,14 +44,14 @@ class ComputeSpin : public Compute { // pointers to magnetic pair styles - int npairs, npairspin; // # of pairs, and # of spin pairs + int npairs, npairspin; // # of pairs, and # of spin pairs class Pair *pair; - class PairSpin **spin_pairs; // vector of spin pairs + class PairSpin **spin_pairs; // vector of spin pairs void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 91e27c9ed7..9aed228ef8 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -26,31 +26,30 @@ namespace LAMMPS_NS { class FixLangevinSpin : public Fix { public: - int tdamp_flag,temp_flag; // damping and temperature flags + int tdamp_flag, temp_flag; // damping and temperature flags FixLangevinSpin(class LAMMPS *, int, char **); virtual ~FixLangevinSpin(); int setmask(); void init(); void setup(int); - void add_tdamping(double *, double *); // add transverse damping + void add_tdamping(double *, double *); // add transverse damping void add_temperature(double[3]); void compute_single_langevin(int, double *, double *); protected: - double alpha_t; // transverse mag. damping - double dts; // magnetic timestep - double temp; // spin bath temperature - double D,sigma; // bath intensity var. - double gil_factor; // gilbert's prefactor + double alpha_t; // transverse mag. damping + double dts; // magnetic timestep + double temp; // spin bath temperature + double D, sigma; // bath intensity var. + double gil_factor; // gilbert's prefactor int nlevels_respa; class RanMars *random; int seed; - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/fix_neb_spin.h b/src/SPIN/fix_neb_spin.h index 05820510c7..58db1c60ca 100644 --- a/src/SPIN/fix_neb_spin.h +++ b/src/SPIN/fix_neb_spin.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class FixNEBSpin : public Fix { public: - double veng,plen,nlen,dotpath,dottangrad,gradlen,dotgrad; + double veng, plen, nlen, dotpath, dottangrad, gradlen, dotgrad; int rclimber; FixNEBSpin(class LAMMPS *, int, char **); @@ -37,50 +37,49 @@ class FixNEBSpin : public Fix { void min_post_force(int); private: - int me,nprocs,nprocs_universe; - double kspring,kspringIni,kspringFinal,kspringPerp,EIniIni,EFinalIni; - bool StandardNEB,NEBLongRange,PerpSpring,FreeEndIni,FreeEndFinal; - bool FreeEndFinalWithRespToEIni,FinalAndInterWithRespToEIni; + int me, nprocs, nprocs_universe; + double kspring, kspringIni, kspringFinal, kspringPerp, EIniIni, EFinalIni; + bool StandardNEB, NEBLongRange, PerpSpring, FreeEndIni, FreeEndFinal; + bool FreeEndFinalWithRespToEIni, FinalAndInterWithRespToEIni; bool SpinLattice; - int ireplica,nreplica; - int procnext,procprev; + int ireplica, nreplica; + int procnext, procprev; int cmode; MPI_Comm uworld; MPI_Comm rootworld; - char *id_pe; class Compute *pe; int nebatoms; - int ntotal; // total # of atoms, NEB or not - int maxlocal; // size of xprev,xnext,tangent arrays + int ntotal; // total # of atoms, NEB or not + int maxlocal; // size of xprev,xnext,tangent arrays double *nlenall; - double **xprev,**xnext,**fnext; - double **spprev,**spnext,**fmnext; + double **xprev, **xnext, **fnext; + double **spprev, **spnext, **fmnext; double **springF; double **tangent; - double **xsend,**xrecv; // coords to send/recv to/from other replica - double **fsend,**frecv; // coords to send/recv to/from other replica - double **spsend,**sprecv; // sp to send/recv to/from other replica - double **fmsend,**fmrecv; // fm to send/recv to/from other replica - tagint *tagsend,*tagrecv; // ditto for atom IDs + double **xsend, **xrecv; // coords to send/recv to/from other replica + double **fsend, **frecv; // coords to send/recv to/from other replica + double **spsend, **sprecv; // sp to send/recv to/from other replica + double **fmsend, **fmrecv; // fm to send/recv to/from other replica + tagint *tagsend, *tagrecv; // ditto for atom IDs - // info gathered from all procs in my replica - double **xsendall,**xrecvall; // coords to send/recv to/from other replica - double **fsendall,**frecvall; // force to send/recv to/from other replica - double **spsendall,**sprecvall; // sp to send/recv to/from other replica - double **fmsendall,**fmrecvall; // fm to send/recv to/from other replica - tagint *tagsendall,*tagrecvall; // ditto for atom IDs + // info gathered from all procs in my replica + double **xsendall, **xrecvall; // coords to send/recv to/from other replica + double **fsendall, **frecvall; // force to send/recv to/from other replica + double **spsendall, **sprecvall; // sp to send/recv to/from other replica + double **fmsendall, **fmrecvall; // fm to send/recv to/from other replica + tagint *tagsendall, *tagrecvall; // ditto for atom IDs - int *counts,*displacements; // used for MPI_Gather + int *counts, *displacements; // used for MPI_Gather double geodesic_distance(double *, double *); void inter_replica_comm(); void reallocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 95995f1f6a..e4f7e40475 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -25,7 +25,8 @@ FixStyle(nve/spin,FixNVESpin); namespace LAMMPS_NS { class FixNVESpin : public Fix { -friend class PairSpin; + friend class PairSpin; + public: FixNVESpin(class LAMMPS *, int, char **); virtual ~FixNVESpin(); @@ -37,35 +38,35 @@ friend class PairSpin; void ComputeInteractionsSpin(int); // compute and advance single spin functions void AdvanceSingleSpin(int); - void sectoring(); // sectoring operation functions + void sectoring(); // sectoring operation functions int coords2sector(double *); void setup_pre_neighbor(); void pre_neighbor(); - int lattice_flag; // lattice_flag = 0 if spins only - // lattice_flag = 1 if spin-lattice calc. + int lattice_flag; // lattice_flag = 0 if spins only + // lattice_flag = 1 if spin-lattice calc. protected: - int sector_flag; // sector_flag = 0 if serial algorithm - // sector_flag = 1 if parallel algorithm + int sector_flag; // sector_flag = 0 if serial algorithm + // sector_flag = 1 if parallel algorithm - double dtv, dtf, dts; // velocity, force, and spin timesteps + double dtv, dtf, dts; // velocity, force, and spin timesteps - int nlocal_max; // max value of nlocal (for size of lists) + int nlocal_max; // max value of nlocal (for size of lists) - int pair_spin_flag; // magnetic pair flags - int long_spin_flag; // magnetic long-range flag - int precession_spin_flag; // magnetic precession flags - int maglangevin_flag; // magnetic langevin flags + int pair_spin_flag; // magnetic pair flags + int long_spin_flag; // magnetic long-range flag + int precession_spin_flag; // magnetic precession flags + int maglangevin_flag; // magnetic langevin flags int tdamp_flag, temp_flag; int setforce_spin_flag; // pointers to magnetic pair styles - int npairs, npairspin; // # of pairs, and # of spin pairs + int npairs, npairspin; // # of pairs, and # of spin pairs class Pair *pair; - class PairSpin **spin_pairs; // vector of spin pairs + class PairSpin **spin_pairs; // vector of spin pairs // pointers to fix langevin/spin styles @@ -75,7 +76,7 @@ friend class PairSpin; // pointers to fix setforce/spin styles int nsetspin; - class FixSetForceSpin *locksetforcespin; // to be done + class FixSetForceSpin *locksetforcespin; // to be done // pointers to fix precession/spin styles @@ -89,14 +90,13 @@ friend class PairSpin; // stacking variables for sectoring algorithm - int *stack_head; // index of first atom in backward_stacks - int *stack_foot; // index of first atom in forward_stacks - int *backward_stacks; // index of next atom in backward stack - int *forward_stacks; // index of next atom in forward stack - + int *stack_head; // index of first atom in backward_stacks + int *stack_foot; // index of first atom in forward_stacks + int *backward_stacks; // index of next atom in backward stack + int *forward_stacks; // index of next atom in forward stack }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 92168b1745..3ce286bb78 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -69,11 +69,11 @@ class FixPrecessionSpin : public Fix { // storing magnetic energies - int nlocal_max; // max nlocal (for list size) - double *emag; // energy list + int nlocal_max; // max nlocal (for list size) + double *emag; // energy list protected: - int style; // style of the magnetic precession + int style; // style of the magnetic precession double degree2rad; double hbar; @@ -91,7 +91,7 @@ class FixPrecessionSpin : public Fix { double H_field; double nhx, nhy, nhz; - double hx, hy, hz; // temp. force variables + double hx, hy, hz; // temp. force variables // STT intensity and direction @@ -101,31 +101,30 @@ class FixPrecessionSpin : public Fix { // magnetic anisotropy intensity and direction - double Ka; // aniso const. in eV - double Kah; // aniso const. in rad.THz + double Ka; // aniso const. in eV + double Kah; // aniso const. in rad.THz double nax, nay, naz; - double Kax, Kay, Kaz; // temp. force variables + double Kax, Kay, Kaz; // temp. force variables // cubic anisotropy intensity - double k1c,k2c; // cubic const. in eV - double k1ch,k2ch; // cubic const. in rad.THz - double nc1x,nc1y,nc1z; - double nc2x,nc2y,nc2z; - double nc3x,nc3y,nc3z; + double k1c, k2c; // cubic const. in eV + double k1ch, k2ch; // cubic const. in rad.THz + double nc1x, nc1y, nc1z; + double nc2x, nc2y, nc2z; + double nc3x, nc3y, nc3z; // hexagonal anisotropy double K6; // hexagonal aniso const. in eV - double K6h; // hexagonal aniso const. in rad.THz - double n6x,n6y,n6z; // main axis - double m6x,m6y,m6z; // secondary (perpendicular) axis - double l6x,l6y,l6z; // =(m x n) + double K6h; // hexagonal aniso const. in rad.THz + double n6x, n6y, n6z; // main axis + double m6x, m6y, m6z; // secondary (perpendicular) axis + double l6x, l6y, l6z; // =(m x n) void set_magneticprecession(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/fix_setforce_spin.h b/src/SPIN/fix_setforce_spin.h index f1aaddeae2..aae917e7d8 100644 --- a/src/SPIN/fix_setforce_spin.h +++ b/src/SPIN/fix_setforce_spin.h @@ -32,7 +32,7 @@ class FixSetForceSpin : public FixSetForce { void single_setforce_spin(int, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h index a31aa8712d..ed354d6cc9 100644 --- a/src/SPIN/min_spin.h +++ b/src/SPIN/min_spin.h @@ -37,22 +37,21 @@ class MinSpin : public Min { void advance_spins(double); private: - // global and spin timesteps double dt; double dts; - double alpha_damp; // damping for spin minimization - double discrete_factor; // factor for spin timestep evaluation + double alpha_damp; // damping for spin minimization + double discrete_factor; // factor for spin timestep evaluation - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector bigint last_negative; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/min_spin_cg.h b/src/SPIN/min_spin_cg.h index 41b3cd655b..572e64e6ca 100644 --- a/src/SPIN/min_spin_cg.h +++ b/src/SPIN/min_spin_cg.h @@ -24,7 +24,7 @@ MinimizeStyle(spin/cg, MinSpinCG); namespace LAMMPS_NS { -class MinSpinCG: public Min { +class MinSpinCG : public Min { public: MinSpinCG(class LAMMPS *); virtual ~MinSpinCG(); @@ -35,21 +35,21 @@ class MinSpinCG: public Min { int iterate(int); private: - int local_iter; // for neb - int nlocal_max; // max value of nlocal (for size of lists) - int use_line_search; // use line search or not. - int ireplica,nreplica; // for neb - double dt; // global timestep - double dts; // spin timestep - double discrete_factor; // factor for spin timestep evaluation - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - double *g_old; // gradient vector at previous step - double *g_cur; // current gradient vector - double *p_s; // search direction vector - double **sp_copy; // copy of the spins + int local_iter; // for neb + int nlocal_max; // max value of nlocal (for size of lists) + int use_line_search; // use line search or not. + int ireplica, nreplica; // for neb + double dt; // global timestep + double dts; // spin timestep + double discrete_factor; // factor for spin timestep evaluation + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + double *g_old; // gradient vector at previous step + double *g_cur; // current gradient vector + double *p_s; // search direction vector + double **sp_copy; // copy of the spins void advance_spins(); void calc_gradient(); @@ -65,7 +65,7 @@ class MinSpinCG: public Min { bigint last_negative; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/min_spin_lbfgs.h b/src/SPIN/min_spin_lbfgs.h index 9274c750fe..4ec3d36544 100644 --- a/src/SPIN/min_spin_lbfgs.h +++ b/src/SPIN/min_spin_lbfgs.h @@ -24,7 +24,7 @@ MinimizeStyle(spin/lbfgs, MinSpinLBFGS); namespace LAMMPS_NS { -class MinSpinLBFGS: public Min { +class MinSpinLBFGS : public Min { public: MinSpinLBFGS(class LAMMPS *); virtual ~MinSpinLBFGS(); @@ -35,18 +35,18 @@ class MinSpinLBFGS: public Min { int iterate(int); private: - int local_iter; // for neb - int use_line_search; // use line search or not. - int nlocal_max; // max value of nlocal (for size of lists) - int ireplica,nreplica; // for neb - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. + int local_iter; // for neb + int use_line_search; // use line search or not. + int nlocal_max; // max value of nlocal (for size of lists) + int ireplica, nreplica; // for neb + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. double maxepsrot; - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - double *g_old; // gradient vector at previous step - double *g_cur; // current gradient vector - double *p_s; // search direction vector + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + double *g_old; // gradient vector at previous step + double *g_cur; // current gradient vector + double *p_s; // search direction vector void advance_spins(); void calc_gradient(); @@ -58,15 +58,15 @@ class MinSpinLBFGS: public Min { int adescent(double, double); double maximum_rotation(double *); - double *rho; // estimation of curvature - double **ds; // change in rotation matrix between two iterations, da - double **dy; // change in gradients between two iterations, dg - double **sp_copy; // copy of the spins - int num_mem; // number of stored steps + double *rho; // estimation of curvature + double **ds; // change in rotation matrix between two iterations, da + double **dy; // change in gradients between two iterations, dg + double **sp_copy; // copy of the spins + int num_mem; // number of stored steps bigint last_negative; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/neb_spin.h b/src/SPIN/neb_spin.h index 892593bc26..55c794cd6b 100644 --- a/src/SPIN/neb_spin.h +++ b/src/SPIN/neb_spin.h @@ -28,31 +28,31 @@ class NEBSpin : public Command { public: NEBSpin(class LAMMPS *); ~NEBSpin(); - void command(int, char **); // process neb/spin command - void run(); // run NEBSpin + void command(int, char **); // process neb/spin command + void run(); // run NEBSpin - double ebf,ebr; // forward and reverse energy barriers + double ebf, ebr; // forward and reverse energy barriers private: - int me,me_universe; // my proc ID in world and universe - int ireplica,nreplica; + int me, me_universe; // my proc ID in world and universe + int ireplica, nreplica; bool verbose; MPI_Comm uworld; - MPI_Comm roots; // MPI comm with 1 root proc from each world + MPI_Comm roots; // MPI comm with 1 root proc from each world FILE *fp; int compressed; - double etol; // energy tolerance convergence criterion - double ttol; // torque tolerance convergence criterion - int n1steps, n2steps; // number of steps in stage 1 and 2 - int nevery; // output interval - char *inpfile; // name of file containing final state + double etol; // energy tolerance convergence criterion + double ttol; // torque tolerance convergence criterion + int n1steps, n2steps; // number of steps in stage 1 and 2 + int nevery; // output interval + char *inpfile; // name of file containing final state class FixNEBSpin *fneb; - int numall; // per-replica dimension of array all - double **all; // PE,plen,nlen,gradvnorm from each replica - double *rdist; // normalize reaction distance, 0 to 1 - double *freplica; // force on an image - double *fmaxatomInRepl; // force on an image + int numall; // per-replica dimension of array all + double **all; // PE,plen,nlen,gradvnorm from each replica + double *rdist; // normalize reaction distance, 0 to 1 + double *freplica; // force on an image + double *fmaxatomInRepl; // force on an image void readfile(char *, int); int initial_rotation(double *, double *, double); @@ -60,7 +60,7 @@ class NEBSpin : public Command { void print_status(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 2e115d69f1..ae5fbff324 100644 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -14,37 +14,38 @@ #ifndef LMP_PAIR_SPIN_H #define LMP_PAIR_SPIN_H -#include "pair.h" // IWYU pragma: export +#include "pair.h" // IWYU pragma: export namespace LAMMPS_NS { class PairSpin : public Pair { -friend class FixNVESpin; + friend class FixNVESpin; + public: PairSpin(class LAMMPS *); virtual ~PairSpin(); virtual void settings(int, char **); virtual void coeff(int, char **) {} virtual void init_style(); - virtual double init_one(int, int) {return 0.0;} - virtual void *extract(const char *, int &) {return nullptr;} + virtual double init_one(int, int) { return 0.0; } + virtual void *extract(const char *, int &) { return nullptr; } virtual void compute(int, int) {} virtual void compute_single_pair(int, double *) {} // storing magnetic energies - int nlocal_max; // max nlocal (for list size) - double *emag; // energy list + int nlocal_max; // max nlocal (for list size) + double *emag; // energy list protected: - double hbar; // Planck constant (eV.ps.rad-1) - int lattice_flag; // flag for mech force computation + double hbar; // Planck constant (eV.ps.rad-1) + int lattice_flag; // flag for mech force computation virtual void allocate() {} }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h index 9c793bb63c..abda4bb206 100644 --- a/src/SPIN/pair_spin_dipole_cut.h +++ b/src/SPIN/pair_spin_dipole_cut.h @@ -39,26 +39,24 @@ class PairSpinDipoleCut : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_dipolar(int, int, double *, double *, double *, - double *, double); - void compute_dipolar_mech(int, int, double *, double *, double *, - double *, double); + void compute_dipolar(int, int, double *, double *, double *, double *, double); + void compute_dipolar_mech(int, int, double *, double *, double *, double *, double); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_long_global; // global long cutoff distance + double cut_spin_long_global; // global long cutoff distance protected: - double hbar; // reduced Planck's constant - double mub; // Bohr's magneton - double mu_0; // vacuum permeability - double mub2mu0; // prefactor for mech force - double mub2mu0hbinv; // prefactor for mag force + double hbar; // reduced Planck's constant + double mub; // Bohr's magneton + double mu_0; // vacuum permeability + double mub2mu0; // prefactor for mech force + double mub2mu0hbinv; // prefactor for mag force - double **cut_spin_long; // cutoff distance long + double **cut_spin_long; // cutoff distance long double g_ewald; int ewald_order; @@ -66,7 +64,7 @@ class PairSpinDipoleCut : public PairSpin { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h index 588720ba64..c70d23bdd5 100644 --- a/src/SPIN/pair_spin_dipole_long.h +++ b/src/SPIN/pair_spin_dipole_long.h @@ -40,26 +40,24 @@ class PairSpinDipoleLong : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_long(int, int, double *, double *, double *, - double *, double *); - void compute_long_mech(int, int, double *, double *, double *, - double *, double *); + void compute_long(int, int, double *, double *, double *, double *, double *); + void compute_long_mech(int, int, double *, double *, double *, double *, double *); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_long_global; // global long cutoff distance + double cut_spin_long_global; // global long cutoff distance protected: - double hbar; // reduced Planck's constant - double mub; // Bohr's magneton - double mu_0; // vacuum permeability - double mub2mu0; // prefactor for mech force - double mub2mu0hbinv; // prefactor for mag force + double hbar; // reduced Planck's constant + double mub; // Bohr's magneton + double mu_0; // vacuum permeability + double mub2mu0; // prefactor for mech force + double mub2mu0hbinv; // prefactor for mag force - double **cut_spin_long; // cutoff distance long + double **cut_spin_long; // cutoff distance long double g_ewald; int ewald_order; @@ -67,7 +65,7 @@ class PairSpinDipoleLong : public PairSpin { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index 67b49a68a3..1501d69faf 100644 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -44,18 +44,18 @@ class PairSpinDmi : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_dmi_global; // short range pair cutoff + double cut_spin_dmi_global; // short range pair cutoff protected: - double **DM; // dmi coeff in eV - double **v_dmx, **v_dmy, **v_dmz; // dmi direction - double **vmech_dmx, **vmech_dmy, **vmech_dmz; // dmi mech direction - double **cut_spin_dmi; // cutoff distance dmi + double **DM; // dmi coeff in eV + double **v_dmx, **v_dmy, **v_dmz; // dmi direction + double **vmech_dmx, **vmech_dmy, **vmech_dmz; // dmi mech direction + double **cut_spin_dmi; // cutoff distance dmi void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 04461bdd35..f75c25d072 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -38,26 +38,26 @@ class PairSpinExchange : public PairSpin { void compute_exchange(int, int, double, double *, double *); void compute_exchange_mech(int, int, double, double *, double *, double *, double *); - double compute_energy(int , int , double , double *, double *); + double compute_energy(int, int, double, double *, double *); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_exchange_global; // global exchange cutoff distance + double cut_spin_exchange_global; // global exchange cutoff distance protected: - int e_offset; // apply energy offset - double **J1_mag; // exchange coeffs in eV - double **J1_mech; // mech exchange coeffs in - double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang - double **cut_spin_exchange; // cutoff distance exchange + int e_offset; // apply energy offset + double **J1_mag; // exchange coeffs in eV + double **J1_mech; // mech exchange coeffs in + double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang + double **cut_spin_exchange; // cutoff distance exchange void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/pair_spin_exchange_biquadratic.h b/src/SPIN/pair_spin_exchange_biquadratic.h index 19079c726b..b3b595e4fc 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.h +++ b/src/SPIN/pair_spin_exchange_biquadratic.h @@ -38,30 +38,29 @@ class PairSpinExchangeBiquadratic : public PairSpin { void compute_exchange(int, int, double, double *, double *, double *); void compute_exchange_mech(int, int, double, double *, double *, double *, double *); - double compute_energy(int , int , double , double *, double *); + double compute_energy(int, int, double, double *, double *); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_exchange_global; // global exchange cutoff distance + double cut_spin_exchange_global; // global exchange cutoff distance protected: - - int e_offset; // apply energy offset - double **J1_mag; // H exchange coeffs in eV - double **J1_mech; // mech exchange coeffs in - double **J2, **J3; // J1 in eV, J2 in Ang-1, J3 in Ang - double **K1_mag; // Bi exchange coeffs in eV - double **K1_mech; // mech exchange coeffs in - double **K2, **K3; // K1 in eV, K2 Ang-1, K3 in Ang - double **cut_spin_exchange; // cutoff distance exchange + int e_offset; // apply energy offset + double **J1_mag; // H exchange coeffs in eV + double **J1_mech; // mech exchange coeffs in + double **J2, **J3; // J1 in eV, J2 in Ang-1, J3 in Ang + double **K1_mag; // Bi exchange coeffs in eV + double **K1_mech; // mech exchange coeffs in + double **K2, **K3; // K1 in eV, K2 Ang-1, K3 in Ang + double **cut_spin_exchange; // cutoff distance exchange void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index e79261ad56..3c266df313 100644 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -44,17 +44,17 @@ class PairSpinMagelec : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_magelec_global; // global me cutoff + double cut_spin_magelec_global; // global me cutoff protected: - double **ME, **ME_mech; // magelec coeff in eV - double **v_mex, **v_mey, **v_mez; // magelec direction - double **cut_spin_magelec; // magelec cutoff distance + double **ME, **ME_mech; // magelec coeff in eV + double **v_mex, **v_mey, **v_mez; // magelec direction + double **cut_spin_magelec; // magelec cutoff distance void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index fa0d885c88..e5e007b496 100644 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -45,22 +45,21 @@ class PairSpinNeel : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_neel_global; // global neel cutoff distance + double cut_spin_neel_global; // global neel cutoff distance protected: - // pseudo-dipolar and pseudo-quadrupolar coeff. - double **g1, **g1_mech; // neel coeffs gij - double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang - double **q1, **q1_mech; // neel coeffs qij - double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang - double **cut_spin_neel; // cutoff distance exchange + double **g1, **g1_mech; // neel coeffs gij + double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang + double **q1, **q1_mech; // neel coeffs qij + double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang + double **cut_spin_neel; // cutoff distance exchange void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h index c1c37fd79d..2bfb134e0b 100644 --- a/src/SRD/fix_srd.h +++ b/src/SRD/fix_srd.h @@ -40,27 +40,27 @@ class FixSRD : public Fix { void unpack_reverse_comm(int, int *, double *); private: - int me,nprocs; - int bigexist,biggroup,biggroupbit; - int collidestyle,lamdaflag,overlap,insideflag,exactflag,maxbounceallow; - int cubicflag,shiftuser,shiftseed,shiftflag,tstat; - int rescale_rotate,rescale_collide; - double gridsrd,gridsearch,lamda,radfactor,cubictol; - int triclinic,change_size,change_shape,deformflag; + int me, nprocs; + int bigexist, biggroup, biggroupbit; + int collidestyle, lamdaflag, overlap, insideflag, exactflag, maxbounceallow; + int cubicflag, shiftuser, shiftseed, shiftflag, tstat; + int rescale_rotate, rescale_collide; + double gridsrd, gridsearch, lamda, radfactor, cubictol; + int triclinic, change_size, change_shape, deformflag; - double dt_big,dt_srd; - double mass_big,mass_srd; + double dt_big, dt_srd; + double mass_big, mass_srd; double temperature_srd; double sigma; double srd_per_cell; - double dmax,vmax,vmaxsq; - double maxbigdiam,minbigdiam; - double dist_ghost,dist_srd,dist_srd_reneigh; // explained in code + double dmax, vmax, vmaxsq; + double maxbigdiam, minbigdiam; + double dist_ghost, dist_srd, dist_srd_reneigh; // explained in code - int wallexist,nwall,wallvarflag; + int wallexist, nwall, wallvarflag; class FixWallSRD *wallfix; int *wallwhich; - double *xwall,*xwallhold,*vwall; + double *xwall, *xwallhold, *vwall; double **fwall; double walltrigger; @@ -71,59 +71,59 @@ class FixSRD : public Fix { // for orthogonal box, these are in box units // for triclinic box, these are in lamda units - double srdlo[3],srdhi[3]; // SRDs must stay inside - double srdlo_reneigh[3],srdhi_reneigh[3]; // SRDs trigger a reneigh + double srdlo[3], srdhi[3]; // SRDs must stay inside + double srdlo_reneigh[3], srdhi_reneigh[3]; // SRDs trigger a reneigh int dimension; - int initflag,setupflag,reneighflag; + int initflag, setupflag, reneighflag; class RanMars *random; class RanPark *randomshift; // stats - int ncheck,ncollide,ninside,nrescale,reneighcount; - int nbounce,bouncemaxnum,bouncemax; + int ncheck, ncollide, ninside, nrescale, reneighcount; + int nbounce, bouncemaxnum, bouncemax; int stats_flag; int srd_bin_count; double srd_bin_temp; - double stats[12],stats_all[12]; + double stats[12], stats_all[12]; - double **flocal; // local ptrs to atom force and torque + double **flocal; // local ptrs to atom force and torque double **tlocal; // info to store for each owned and ghost big particle and wall struct Big { - int index; // local index of particle/wall - int type; // SPHERE or ELLIPSOID or LINE or TRI or WALL - double radius,radsq; // radius of sphere - double aradsqinv; // 3 ellipsoid radii + int index; // local index of particle/wall + int type; // SPHERE or ELLIPSOID or LINE or TRI or WALL + double radius, radsq; // radius of sphere + double aradsqinv; // 3 ellipsoid radii double bradsqinv; double cradsqinv; - double length; // length of line segment - double normbody[3]; // normal of tri in body-frame - double cutbinsq; // add big to bin if within this distance - double omega[3]; // current omega for sphere/ellipsoid/tri/line - double ex[3],ey[3],ez[3]; // current orientation vecs for ellipsoid/tri - double norm[3]; // current unit normal of tri in space-frame - double theta; // current orientation of line + double length; // length of line segment + double normbody[3]; // normal of tri in body-frame + double cutbinsq; // add big to bin if within this distance + double omega[3]; // current omega for sphere/ellipsoid/tri/line + double ex[3], ey[3], ez[3]; // current orientation vecs for ellipsoid/tri + double norm[3]; // current unit normal of tri in space-frame + double theta; // current orientation of line }; - Big *biglist; // list of info for each owned & ghost big and wall - int torqueflag; // 1 if any big particle is torqued + Big *biglist; // list of info for each owned & ghost big and wall + int torqueflag; // 1 if any big particle is torqued // current size of particle-based arrays - int nbig; // # of owned/ghost big particles and walls - int maxbig; // max number of owned/ghost big particles and walls - int nmax; // max number of SRD particles + int nbig; // # of owned/ghost big particles and walls + int maxbig; // max number of owned/ghost big particles and walls + int nmax; // max number of SRD particles // bins for SRD velocity remap, shifting and communication // binsize and inv are in lamda units for triclinic - int nbins1,nbin1x,nbin1y,nbin1z; - double binsize1x,binsize1y,binsize1z; - double bininv1x,bininv1y,bininv1z; + int nbins1, nbin1x, nbin1y, nbin1z; + double binsize1x, binsize1y, binsize1z; + double bininv1x, bininv1y, bininv1z; struct BinAve { int owner; // 1 if I am owner of this bin, 0 if not @@ -135,50 +135,50 @@ class FixSRD : public Fix { }; struct BinComm { - int nsend,nrecv; // # of bins to send/recv - int sendproc,recvproc; // who to send/recv to/from - int *sendlist,*recvlist; // list of bins to send/recv + int nsend, nrecv; // # of bins to send/recv + int sendproc, recvproc; // who to send/recv to/from + int *sendlist, *recvlist; // list of bins to send/recv }; struct BinShift { - int commflag; // 1 if this shift requires any comm - int nbins,nbinx,nbiny,nbinz; // extent of my bins - int maxbinsq,maxvbin; - int binlo[3],binhi[3]; // extent of my bins in global array - double corner[3]; // lower,left corner to offset from - // corner is in lamda units for triclinic - BinAve *vbin; // my bins - BinComm bcomm[6]; // bin communication pattern for overlaps + int commflag; // 1 if this shift requires any comm + int nbins, nbinx, nbiny, nbinz; // extent of my bins + int maxbinsq, maxvbin; + int binlo[3], binhi[3]; // extent of my bins in global array + double corner[3]; // lower,left corner to offset from + // corner is in lamda units for triclinic + BinAve *vbin; // my bins + BinComm bcomm[6]; // bin communication pattern for overlaps }; - BinShift shifts[2]; // 0 = no shift, 1 = shift + BinShift shifts[2]; // 0 = no shift, 1 = shift int maxbin1; - int *binhead; // 1st SRD particle in each bin - int *binnext; // next SRD particle in same bin + int *binhead; // 1st SRD particle in each bin + int *binnext; // next SRD particle in same bin int maxbuf; - double *sbuf1,*sbuf2; // buffers for send/recv of velocity bin data - double *rbuf1,*rbuf2; + double *sbuf1, *sbuf2; // buffers for send/recv of velocity bin data + double *rbuf1, *rbuf2; // bins and stencil for collision searching for SRDs & big particles - int nbins2,nbin2x,nbin2y,nbin2z; + int nbins2, nbin2x, nbin2y, nbin2z; int maxbin2; - double binsize2x,binsize2y,binsize2z; - double bininv2x,bininv2y,bininv2z; - double xblo2,yblo2,zblo2; + double binsize2x, binsize2y, binsize2z; + double bininv2x, bininv2y, bininv2z; + double xblo2, yblo2, zblo2; - int *nbinbig; // # of big particles overlapping each bin - int **binbig; // indices of big particles overlapping each bin - int *binsrd; // which bin each SRD particle is in - int nstencil; // # of bins in stencil - int maxstencil; // max # of bins stencil array can hold - int **stencil; // list of 3d bin offsets a big particle can overlap + int *nbinbig; // # of big particles overlapping each bin + int **binbig; // indices of big particles overlapping each bin + int *binsrd; // which bin each SRD particle is in + int nstencil; // # of bins in stencil + int maxstencil; // max # of bins stencil array can hold + int **stencil; // list of 3d bin offsets a big particle can overlap // persistent data for line/tri collision calculations - double tfraction,theta0,theta1; - double xs0[3],xs1[3],xsc[3]; - double xb0[3],xb1[3],xbc[3]; + double tfraction, theta0, theta1; + double xs0[3], xs1[3], xsc[3]; + double xb0[3], xb1[3], xbc[3]; double nbc[3]; // shared data for triangle collision calculations @@ -203,30 +203,24 @@ class FixSRD : public Fix { int inside_tri(double *, double *, double *, double *, Big *, double); int inside_wall(double *, int); - double collision_sphere_exact(double *, double *, double *, double *, - Big *, double *, double *, double *); - void collision_sphere_inexact(double *, double *, - Big *, double *, double *, double *); - double collision_ellipsoid_exact(double *, double *, double *, double *, - Big *, double *, double *, double *); - void collision_ellipsoid_inexact(double *, double *, - Big *, double *, double *, double *); - double collision_line_exact(double *, double *, double *, double *, - Big *, double, double *, double *, double *); - double collision_tri_exact(double *, double *, double *, double *, - Big *, double, double *, double *, double *); - double collision_wall_exact(double *, int, double *, - double *, double *, double *); + double collision_sphere_exact(double *, double *, double *, double *, Big *, double *, double *, + double *); + void collision_sphere_inexact(double *, double *, Big *, double *, double *, double *); + double collision_ellipsoid_exact(double *, double *, double *, double *, Big *, double *, + double *, double *); + void collision_ellipsoid_inexact(double *, double *, Big *, double *, double *, double *); + double collision_line_exact(double *, double *, double *, double *, Big *, double, double *, + double *, double *); + double collision_tri_exact(double *, double *, double *, double *, Big *, double, double *, + double *, double *); + double collision_wall_exact(double *, int, double *, double *, double *, double *); void collision_wall_inexact(double *, int, double *, double *, double *); - void slip(double *, double *, double *, Big *, - double *, double *, double *); + void slip(double *, double *, double *, Big *, double *, double *, double *); void slip_wall(double *, int, double *, double *); - void noslip(double *, double *, double *, Big *, int, - double *, double *, double *); + void noslip(double *, double *, double *, Big *, int, double *, double *, double *); - void force_torque(double *, double *, double *, - double *, double *, double *); + void force_torque(double *, double *, double *, double *, double *, double *); void force_wall(double *, double *, int); int update_srd(int, double, double *, double *, double *, double *); @@ -249,11 +243,10 @@ class FixSRD : public Fix { void triside(double, double &, double &); double distance(int, int); - void print_collision(int, int, int, double, double, - double *, double *, double *, int); + void print_collision(int, int, int, double, double, double *, double *, double *, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/SRD/fix_wall_srd.h b/src/SRD/fix_wall_srd.h index 8aa2cf925d..9cd439048f 100644 --- a/src/SRD/fix_wall_srd.h +++ b/src/SRD/fix_wall_srd.h @@ -26,9 +26,9 @@ namespace LAMMPS_NS { class FixWallSRD : public Fix { public: - int nwall,varflag,overlap; + int nwall, varflag, overlap; int wallwhich[6]; - double xwall[6],xwallhold[6],vwall[6]; + double xwall[6], xwallhold[6], vwall[6]; double **fwall; FixWallSRD(class LAMMPS *, int, char **); @@ -53,7 +53,7 @@ class FixWallSRD : public Fix { int force_flag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/STUBS/mpi.cpp b/src/STUBS/mpi.cpp index 94f6197e4b..4262d2ec16 100644 --- a/src/STUBS/mpi.cpp +++ b/src/STUBS/mpi.cpp @@ -232,8 +232,7 @@ int MPI_Request_free(MPI_Request *request) /* ---------------------------------------------------------------------- */ -int MPI_Send(const void *buf, int count, MPI_Datatype datatype, int dest, - int tag, MPI_Comm comm) +int MPI_Send(const void *buf, int count, MPI_Datatype datatype, int dest, int tag, MPI_Comm comm) { static int callcount = 0; if (callcount == 0) { @@ -245,8 +244,8 @@ int MPI_Send(const void *buf, int count, MPI_Datatype datatype, int dest, /* ---------------------------------------------------------------------- */ -int MPI_Isend(const void *buf, int count, MPI_Datatype datatype, int source, - int tag, MPI_Comm comm, MPI_Request *request) +int MPI_Isend(const void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, + MPI_Request *request) { static int callcount = 0; if (callcount == 0) { @@ -258,8 +257,7 @@ int MPI_Isend(const void *buf, int count, MPI_Datatype datatype, int source, /* ---------------------------------------------------------------------- */ -int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype, int dest, - int tag, MPI_Comm comm) +int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype, int dest, int tag, MPI_Comm comm) { static int callcount = 0; if (callcount == 0) { @@ -271,8 +269,8 @@ int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype, int dest, /* ---------------------------------------------------------------------- */ -int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int source, int tag, - MPI_Comm comm, MPI_Status *status) +int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, + MPI_Status *status) { static int callcount = 0; if (callcount == 0) { @@ -284,8 +282,8 @@ int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int source, int tag, /* ---------------------------------------------------------------------- */ -int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int source, int tag, - MPI_Comm comm, MPI_Request *request) +int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, + MPI_Request *request) { static int callcount = 0; if (callcount == 0) { @@ -333,9 +331,9 @@ int MPI_Waitany(int count, MPI_Request *request, int *index, MPI_Status *status) /* ---------------------------------------------------------------------- */ -int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype, int dest, - int stag, void *rbuf, int rcount, MPI_Datatype rdatatype, - int source, int rtag, MPI_Comm comm, MPI_Status *status) +int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype, int dest, int stag, + void *rbuf, int rcount, MPI_Datatype rdatatype, int source, int rtag, + MPI_Comm comm, MPI_Status *status) { static int callcount = 0; if (callcount == 0) { @@ -422,8 +420,8 @@ int MPI_Group_incl(MPI_Group group, int n, int *ranks, MPI_Group *newgroup) } /* ---------------------------------------------------------------------- */ -int MPI_Cart_create(MPI_Comm comm_old, int ndims, int *dims, int *periods, - int reorder, MPI_Comm *comm_cart) +int MPI_Cart_create(MPI_Comm comm_old, int ndims, int *dims, int *periods, int reorder, + MPI_Comm *comm_cart) { *comm_cart = comm_old; return 0; @@ -431,8 +429,7 @@ int MPI_Cart_create(MPI_Comm comm_old, int ndims, int *dims, int *periods, /* ---------------------------------------------------------------------- */ -int MPI_Cart_get(MPI_Comm comm, int maxdims, int *dims, int *periods, - int *coords) +int MPI_Cart_get(MPI_Comm comm, int maxdims, int *dims, int *periods, int *coords) { dims[0] = dims[1] = dims[2] = 1; periods[0] = periods[1] = periods[2] = 1; @@ -442,8 +439,7 @@ int MPI_Cart_get(MPI_Comm comm, int maxdims, int *dims, int *periods, /* ---------------------------------------------------------------------- */ -int MPI_Cart_shift(MPI_Comm comm, int direction, int displ, int *source, - int *dest) +int MPI_Cart_shift(MPI_Comm comm, int direction, int displ, int *source, int *dest) { *source = *dest = 0; return 0; @@ -525,8 +521,7 @@ int MPI_Barrier(MPI_Comm comm) /* ---------------------------------------------------------------------- */ -int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, int root, - MPI_Comm comm) +int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, int root, MPI_Comm comm) { return 0; } @@ -535,51 +530,10 @@ int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, int root, /* copy values from data1 to data2 */ -int MPI_Allreduce(void *sendbuf, void *recvbuf, int count, - MPI_Datatype datatype, MPI_Op op, MPI_Comm comm) -{ - int n = count * stubtypesize(datatype); - - if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf, sendbuf, n); - return 0; -} - -/* ---------------------------------------------------------------------- */ - -/* copy values from data1 to data2 */ - -int MPI_Reduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, - MPI_Op op, int root, MPI_Comm comm) -{ - int n = count * stubtypesize(datatype); - - if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf, sendbuf, n); - return 0; -} - -/* ---------------------------------------------------------------------- */ - -int MPI_Scan(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, - MPI_Op op, MPI_Comm comm) -{ - int n = count * stubtypesize(datatype); - - if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf, sendbuf, n); - return 0; -} - -/* ---------------------------------------------------------------------- */ - -/* copy values from data1 to data2 */ - -int MPI_Allgather(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, +int MPI_Allreduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, MPI_Comm comm) { - int n = sendcount * stubtypesize(sendtype); + int n = count * stubtypesize(datatype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; memcpy(recvbuf, sendbuf, n); @@ -590,9 +544,34 @@ int MPI_Allgather(void *sendbuf, int sendcount, MPI_Datatype sendtype, /* copy values from data1 to data2 */ -int MPI_Allgatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int *recvcounts, int *displs, - MPI_Datatype recvtype, MPI_Comm comm) +int MPI_Reduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, int root, + MPI_Comm comm) +{ + int n = count * stubtypesize(datatype); + + if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; + memcpy(recvbuf, sendbuf, n); + return 0; +} + +/* ---------------------------------------------------------------------- */ + +int MPI_Scan(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, + MPI_Comm comm) +{ + int n = count * stubtypesize(datatype); + + if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; + memcpy(recvbuf, sendbuf, n); + return 0; +} + +/* ---------------------------------------------------------------------- */ + +/* copy values from data1 to data2 */ + +int MPI_Allgather(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, + MPI_Datatype recvtype, MPI_Comm comm) { int n = sendcount * stubtypesize(sendtype); @@ -605,8 +584,22 @@ int MPI_Allgatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, /* copy values from data1 to data2 */ -int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts, - MPI_Datatype datatype, MPI_Op op, MPI_Comm comm) +int MPI_Allgatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, + int *recvcounts, int *displs, MPI_Datatype recvtype, MPI_Comm comm) +{ + int n = sendcount * stubtypesize(sendtype); + + if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; + memcpy(recvbuf, sendbuf, n); + return 0; +} + +/* ---------------------------------------------------------------------- */ + +/* copy values from data1 to data2 */ + +int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts, MPI_Datatype datatype, + MPI_Op op, MPI_Comm comm) { int n = *recvcounts * stubtypesize(datatype); @@ -619,9 +612,8 @@ int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts, /* copy values from data1 to data2 */ -int MPI_Gather(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, - MPI_Comm comm) +int MPI_Gather(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, + MPI_Datatype recvtype, int root, MPI_Comm comm) { int n = sendcount * stubtypesize(sendtype); @@ -634,11 +626,24 @@ int MPI_Gather(void *sendbuf, int sendcount, MPI_Datatype sendtype, /* copy values from data1 to data2 */ -int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int *recvcounts, int *displs, +int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int *recvcounts, + int *displs, MPI_Datatype recvtype, int root, MPI_Comm comm) +{ + int n = sendcount * stubtypesize(sendtype); + + if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; + memcpy(recvbuf, sendbuf, n); + return 0; +} + +/* ---------------------------------------------------------------------- */ + +/* copy values from data1 to data2 */ + +int MPI_Scatter(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, MPI_Comm comm) { - int n = sendcount * stubtypesize(sendtype); + int n = recvcount * stubtypesize(recvtype); if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; memcpy(recvbuf, sendbuf, n); @@ -649,9 +654,8 @@ int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, /* copy values from data1 to data2 */ -int MPI_Scatter(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, - MPI_Comm comm) +int MPI_Scatterv(void *sendbuf, int *sendcounts, int *displs, MPI_Datatype sendtype, void *recvbuf, + int recvcount, MPI_Datatype recvtype, int root, MPI_Comm comm) { int n = recvcount * stubtypesize(recvtype); @@ -664,24 +668,8 @@ int MPI_Scatter(void *sendbuf, int sendcount, MPI_Datatype sendtype, /* copy values from data1 to data2 */ -int MPI_Scatterv(void *sendbuf, int *sendcounts, int *displs, - MPI_Datatype sendtype, void *recvbuf, int recvcount, - MPI_Datatype recvtype, int root, MPI_Comm comm) -{ - int n = recvcount * stubtypesize(recvtype); - - if (sendbuf == MPI_IN_PLACE || recvbuf == MPI_IN_PLACE) return 0; - memcpy(recvbuf, sendbuf, n); - return 0; -} - -/* ---------------------------------------------------------------------- */ - -/* copy values from data1 to data2 */ - -int MPI_Alltoall(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, - MPI_Comm comm) +int MPI_Alltoall(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, + MPI_Datatype recvtype, MPI_Comm comm) { int n = sendcount * stubtypesize(sendtype); @@ -694,9 +682,9 @@ int MPI_Alltoall(void *sendbuf, int sendcount, MPI_Datatype sendtype, /* copy values from data1 to data2 */ -int MPI_Alltoallv(void *sendbuf, int *sendcounts, int *sdispls, - MPI_Datatype sendtype, void *recvbuf, int *recvcounts, - int *rdispls, MPI_Datatype recvtype, MPI_Comm comm) +int MPI_Alltoallv(void *sendbuf, int *sendcounts, int *sdispls, MPI_Datatype sendtype, + void *recvbuf, int *recvcounts, int *rdispls, MPI_Datatype recvtype, + MPI_Comm comm) { int n = *sendcounts * stubtypesize(sendtype); diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h index 5697d64b88..a39dadd484 100644 --- a/src/STUBS/mpi.h +++ b/src/STUBS/mpi.h @@ -69,8 +69,7 @@ #define MPI_MAX_PROCESSOR_NAME 128 #define MPI_MAX_LIBRARY_VERSION_STRING 128 -typedef void MPI_User_function(void *invec, void *inoutvec, int *len, - MPI_Datatype *datatype); +typedef void MPI_User_function(void *invec, void *inoutvec, int *len, MPI_Datatype *datatype); /* MPI data structs */ @@ -97,23 +96,20 @@ double MPI_Wtime(); int MPI_Type_size(int, int *); int MPI_Request_free(MPI_Request *request); -int MPI_Send(const void *buf, int count, MPI_Datatype datatype, int dest, - int tag, MPI_Comm comm); -int MPI_Isend(const void *buf, int count, MPI_Datatype datatype, int source, - int tag, MPI_Comm comm, MPI_Request *request); -int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype, int dest, - int tag, MPI_Comm comm); -int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int source, int tag, - MPI_Comm comm, MPI_Status *status); -int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int source, int tag, - MPI_Comm comm, MPI_Request *request); +int MPI_Send(const void *buf, int count, MPI_Datatype datatype, int dest, int tag, MPI_Comm comm); +int MPI_Isend(const void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, + MPI_Request *request); +int MPI_Rsend(const void *buf, int count, MPI_Datatype datatype, int dest, int tag, MPI_Comm comm); +int MPI_Recv(void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, + MPI_Status *status); +int MPI_Irecv(void *buf, int count, MPI_Datatype datatype, int source, int tag, MPI_Comm comm, + MPI_Request *request); int MPI_Wait(MPI_Request *request, MPI_Status *status); int MPI_Waitall(int n, MPI_Request *request, MPI_Status *status); -int MPI_Waitany(int count, MPI_Request *request, int *index, - MPI_Status *status); -int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype, int dest, - int stag, void *rbuf, int rcount, MPI_Datatype rdatatype, - int source, int rtag, MPI_Comm comm, MPI_Status *status); +int MPI_Waitany(int count, MPI_Request *request, int *index, MPI_Status *status); +int MPI_Sendrecv(const void *sbuf, int scount, MPI_Datatype sdatatype, int dest, int stag, + void *rbuf, int rcount, MPI_Datatype rdatatype, int source, int rtag, + MPI_Comm comm, MPI_Status *status); int MPI_Get_count(MPI_Status *status, MPI_Datatype datatype, int *count); int MPI_Comm_split(MPI_Comm comm, int color, int key, MPI_Comm *comm_out); @@ -125,12 +121,10 @@ int MPI_Comm_group(MPI_Comm comm, MPI_Group *group); int MPI_Comm_create(MPI_Comm comm, MPI_Group group, MPI_Comm *newcomm); int MPI_Group_incl(MPI_Group group, int n, int *ranks, MPI_Group *newgroup); -int MPI_Cart_create(MPI_Comm comm_old, int ndims, int *dims, int *periods, - int reorder, MPI_Comm *comm_cart); -int MPI_Cart_get(MPI_Comm comm, int maxdims, int *dims, int *periods, - int *coords); -int MPI_Cart_shift(MPI_Comm comm, int direction, int displ, int *source, - int *dest); +int MPI_Cart_create(MPI_Comm comm_old, int ndims, int *dims, int *periods, int reorder, + MPI_Comm *comm_cart); +int MPI_Cart_get(MPI_Comm comm, int maxdims, int *dims, int *periods, int *coords); +int MPI_Cart_shift(MPI_Comm comm, int direction, int displ, int *source, int *dest); int MPI_Cart_rank(MPI_Comm comm, int *coords, int *rank); int MPI_Type_contiguous(int count, MPI_Datatype oldtype, MPI_Datatype *newtype); @@ -141,40 +135,32 @@ int MPI_Op_create(MPI_User_function *function, int commute, MPI_Op *op); int MPI_Op_free(MPI_Op *op); int MPI_Barrier(MPI_Comm comm); -int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, int root, - MPI_Comm comm); -int MPI_Allreduce(void *sendbuf, void *recvbuf, int count, - MPI_Datatype datatype, MPI_Op op, MPI_Comm comm); -int MPI_Reduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, - MPI_Op op, int root, MPI_Comm comm); -int MPI_Scan(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, - MPI_Op op, MPI_Comm comm); -int MPI_Allgather(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, +int MPI_Bcast(void *buf, int count, MPI_Datatype datatype, int root, MPI_Comm comm); +int MPI_Allreduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, MPI_Comm comm); -int MPI_Allgatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int *recvcounts, int *displs, - MPI_Datatype recvtype, MPI_Comm comm); -int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts, - MPI_Datatype datatype, MPI_Op op, MPI_Comm comm); -int MPI_Gather(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, +int MPI_Reduce(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, int root, MPI_Comm comm); -int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int *recvcounts, int *displs, +int MPI_Scan(void *sendbuf, void *recvbuf, int count, MPI_Datatype datatype, MPI_Op op, + MPI_Comm comm); +int MPI_Allgather(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, + MPI_Datatype recvtype, MPI_Comm comm); +int MPI_Allgatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, + int *recvcounts, int *displs, MPI_Datatype recvtype, MPI_Comm comm); +int MPI_Reduce_scatter(void *sendbuf, void *recvbuf, int *recvcounts, MPI_Datatype datatype, + MPI_Op op, MPI_Comm comm); +int MPI_Gather(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, + MPI_Datatype recvtype, int root, MPI_Comm comm); +int MPI_Gatherv(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int *recvcounts, + int *displs, MPI_Datatype recvtype, int root, MPI_Comm comm); +int MPI_Scatter(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, MPI_Comm comm); -int MPI_Scatter(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, int root, - MPI_Comm comm); -int MPI_Scatterv(void *sendbuf, int *sendcounts, int *displs, - MPI_Datatype sendtype, void *recvbuf, int recvcount, - MPI_Datatype recvtype, int root, MPI_Comm comm); -int MPI_Alltoall(void *sendbuf, int sendcount, MPI_Datatype sendtype, - void *recvbuf, int recvcount, MPI_Datatype recvtype, - MPI_Comm comm); -int MPI_Alltoallv(void *sendbuf, int *sendcounts, int *sdispls, - MPI_Datatype sendtype, void *recvbuf, int *recvcounts, - int *rdispls, MPI_Datatype recvtype, MPI_Comm comm); +int MPI_Scatterv(void *sendbuf, int *sendcounts, int *displs, MPI_Datatype sendtype, void *recvbuf, + int recvcount, MPI_Datatype recvtype, int root, MPI_Comm comm); +int MPI_Alltoall(void *sendbuf, int sendcount, MPI_Datatype sendtype, void *recvbuf, int recvcount, + MPI_Datatype recvtype, MPI_Comm comm); +int MPI_Alltoallv(void *sendbuf, int *sendcounts, int *sdispls, MPI_Datatype sendtype, + void *recvbuf, int *recvcounts, int *rdispls, MPI_Datatype recvtype, + MPI_Comm comm); /* ---------------------------------------------------------------------- */ #endif diff --git a/src/USER-ADIOS/dump_atom_adios.h b/src/USER-ADIOS/dump_atom_adios.h index d50f116d37..67fdbe942c 100644 --- a/src/USER-ADIOS/dump_atom_adios.h +++ b/src/USER-ADIOS/dump_atom_adios.h @@ -22,32 +22,30 @@ DumpStyle(atom/adios, DumpAtomADIOS); #include "dump_atom.h" -namespace LAMMPS_NS -{ +namespace LAMMPS_NS { class DumpAtomADIOSInternal; -class DumpAtomADIOS : public DumpAtom -{ +class DumpAtomADIOS : public DumpAtom { -public: - DumpAtomADIOS(class LAMMPS *, int, char **); - virtual ~DumpAtomADIOS(); + public: + DumpAtomADIOS(class LAMMPS *, int, char **); + virtual ~DumpAtomADIOS(); -protected: - virtual void openfile(); - virtual void write(); - virtual void init_style(); + protected: + virtual void openfile(); + virtual void write(); + virtual void init_style(); -private: - DumpAtomADIOSInternal *internal; + private: + DumpAtomADIOSInternal *internal; }; -} +} // namespace LAMMPS_NS #endif #endif - /* ERROR/WARNING messages: +/* ERROR/WARNING messages: E: Cannot open dump file %s diff --git a/src/USER-ADIOS/dump_custom_adios.h b/src/USER-ADIOS/dump_custom_adios.h index 0693db234e..ddab775b64 100644 --- a/src/USER-ADIOS/dump_custom_adios.h +++ b/src/USER-ADIOS/dump_custom_adios.h @@ -22,31 +22,29 @@ DumpStyle(custom/adios, DumpCustomADIOS); #include "dump_custom.h" -namespace LAMMPS_NS -{ +namespace LAMMPS_NS { class DumpCustomADIOSInternal; -class DumpCustomADIOS : public DumpCustom -{ -public: - DumpCustomADIOS(class LAMMPS *, int, char **); - virtual ~DumpCustomADIOS(); +class DumpCustomADIOS : public DumpCustom { + public: + DumpCustomADIOS(class LAMMPS *, int, char **); + virtual ~DumpCustomADIOS(); -protected: - virtual void openfile(); - virtual void write(); - virtual void init_style(); + protected: + virtual void openfile(); + virtual void write(); + virtual void init_style(); -private: - DumpCustomADIOSInternal *internal; + private: + DumpCustomADIOSInternal *internal; }; -} +} // namespace LAMMPS_NS #endif #endif - /* ERROR/WARNING messages: +/* ERROR/WARNING messages: E: Cannot open dump file %s diff --git a/src/USER-ADIOS/reader_adios.h b/src/USER-ADIOS/reader_adios.h index a018bcefce..0e7d08048e 100644 --- a/src/USER-ADIOS/reader_adios.h +++ b/src/USER-ADIOS/reader_adios.h @@ -28,45 +28,42 @@ ReaderStyle(adios, ReaderADIOS); #include #include -namespace LAMMPS_NS -{ +namespace LAMMPS_NS { class ReadADIOSInternal; -class ReaderADIOS : public Reader -{ -public: - ReaderADIOS(class LAMMPS *); - virtual ~ReaderADIOS(); +class ReaderADIOS : public Reader { + public: + ReaderADIOS(class LAMMPS *); + virtual ~ReaderADIOS(); - virtual void settings(int, char **); + virtual void settings(int, char **); - virtual int read_time(bigint &); - virtual void skip(); - virtual bigint read_header(double[3][3], int &, int &, int, int, int *, - char **, int, int, int &, int &, int &, int &); - virtual void read_atoms(int, int, double **); + virtual int read_time(bigint &); + virtual void skip(); + virtual bigint read_header(double[3][3], int &, int &, int, int, int *, char **, int, int, int &, + int &, int &, int &); + virtual void read_atoms(int, int, double **); - virtual void open_file(const char *); - virtual void close_file(); + virtual void open_file(const char *); + virtual void close_file(); -private: - int *fieldindex; // mapping of input fields to dump - uint64_t nAtomsTotal; // current number of atoms in entire dump step - uint64_t nAtoms; // current number of atoms for this process - // (Sum(nAtoms)=nAtomsTotal) - uint64_t atomOffset; // starting atom position for this process to read + private: + int *fieldindex; // mapping of input fields to dump + uint64_t nAtomsTotal; // current number of atoms in entire dump step + uint64_t nAtoms; // current number of atoms for this process + // (Sum(nAtoms)=nAtomsTotal) + uint64_t atomOffset; // starting atom position for this process to read - bigint nstep; // current (time) step number - bigint nid; // current atom id. + bigint nstep; // current (time) step number + bigint nid; // current atom id. - int me; - ReadADIOSInternal *internal; + int me; + ReadADIOSInternal *internal; - int find_label(const std::string &label, - const std::map &labels); + int find_label(const std::string &label, const std::map &labels); }; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-ATC/fix_atc.h b/src/USER-ATC/fix_atc.h index 329fec28cf..c24dd43311 100644 --- a/src/USER-ATC/fix_atc.h +++ b/src/USER-ATC/fix_atc.h @@ -23,120 +23,120 @@ FixStyle(atc,FixATC); #include "fix.h" namespace ATC { - class ATC_Method; +class ATC_Method; } namespace LAMMPS_NS { - class NeighList; +class NeighList; - /** +/** * @class FixATC * @brief Class for an atom-to-continuum (ATC) LAMMPS fix. */ - class FixATC : public Fix { - public: - /** constructor & destructor */ - FixATC(class LAMMPS *, int, char **); - ~FixATC(); +class FixATC : public Fix { + public: + /** constructor & destructor */ + FixATC(class LAMMPS *, int, char **); + ~FixATC(); - /** initialization functions */ - void init(); - void init_list(int id, NeighList *ptr) ; - void setup(int vflag); - void min_setup(int vflag); + /** initialization functions */ + void init(); + void init_list(int id, NeighList *ptr); + void setup(int vflag); + void min_setup(int vflag); - /** setmask: tell LAMMPS which fix methods to call */ - int setmask(); + /** setmask: tell LAMMPS which fix methods to call */ + int setmask(); - /** initial_integrate */ - void initial_integrate(int vflag); + /** initial_integrate */ + void initial_integrate(int vflag); - /** after first integrate phase */ - void post_integrate(); + /** after first integrate phase */ + void post_integrate(); - /** final_integrate */ - void final_integrate(); + /** final_integrate */ + void final_integrate(); - /** end of step for run or minimize */ - void end_of_step(); + /** end of step for run or minimize */ + void end_of_step(); - /** pre_exchange is used to modify fix-specific data + /** pre_exchange is used to modify fix-specific data and is called before domain->pbc() and comm->exchange(). */ - void setup_pre_exchange(); - void pre_exchange(); - void min_pre_exchange(); + void setup_pre_exchange(); + void pre_exchange(); + void min_pre_exchange(); - double memory_usage(); - void grow_arrays(int); - void copy_arrays(int, int, int); + double memory_usage(); + void grow_arrays(int); + void copy_arrays(int, int, int); - /** pack_exchange called from atom_vec->pack_exchange() + /** pack_exchange called from atom_vec->pack_exchange() and packs fix-specific data for a given real (local) atom being sent to another processor. */ - int pack_exchange(int, double *); + int pack_exchange(int, double *); - /** unpack_exchange called from atom_vec->unpack_exchange() + /** unpack_exchange called from atom_vec->unpack_exchange() and unpacks fix-specific data for a given real (local) atom received from another processor. */ - int unpack_exchange(int, double *); + int unpack_exchange(int, double *); - /** pack_comm called from comm->forward_comm_fix and + /** pack_comm called from comm->forward_comm_fix and packs fix-specific data for a given ghost atom from exchange with another proc */ - int pack_forward_comm(int , int *, double *, int, int *); + int pack_forward_comm(int, int *, double *, int, int *); - /** unpack_comm called from comm->forward_comm_fix and + /** unpack_comm called from comm->forward_comm_fix and unpacks fix-specific data for a given ghost atom from exchange with another proc */ - void unpack_forward_comm(int, int, double *); + void unpack_forward_comm(int, int, double *); - /** pre_neighbor is used to modify fix-specific data + /** pre_neighbor is used to modify fix-specific data and is called before neighbor list is built in neighbor->build(). */ - void pre_neighbor(); - void setup_pre_neighbor(); + void pre_neighbor(); + void setup_pre_neighbor(); - /** pre/post_force is used to modify fix-specific data + /** pre/post_force is used to modify fix-specific data and is before/after the various force computations. */ - void pre_force(int vflag); - void post_force(int vflag); + void pre_force(int vflag); + void post_force(int vflag); - /** post_run is called after a run completes */ - void post_run(); + /** post_run is called after a run completes */ + void post_run(); - /** min_pre_force is called before forces are calculated in minimize */ - void min_pre_force(int vflag); + /** min_pre_force is called before forces are calculated in minimize */ + void min_pre_force(int vflag); - /** min_post_force is called after forces are calculated in minimize */ - void min_post_force(int vflag); + /** min_post_force is called after forces are calculated in minimize */ + void min_post_force(int vflag); - /** modify atc parameters (parser) */ - int modify_param(int narg, char** arg); + /** modify atc parameters (parser) */ + int modify_param(int narg, char **arg); - /** calls ATC_Method to handle restarting/checkpointing */ - /** these four methods are for writing per-atom quantities */ - int pack_restart(int, double *); - void unpack_restart(int, int); - int size_restart(int); - int maxsize_restart(); - /** these two methods are for writing all other quantities */ - void write_restart(FILE *); - void restart(char *); + /** calls ATC_Method to handle restarting/checkpointing */ + /** these four methods are for writing per-atom quantities */ + int pack_restart(int, double *); + void unpack_restart(int, int); + int size_restart(int); + int maxsize_restart(); + /** these two methods are for writing all other quantities */ + void write_restart(FILE *); + void restart(char *); - /** accessor function for ATC_Method class pointer */ - const ATC::ATC_Method* atc() { return atc_; } + /** accessor function for ATC_Method class pointer */ + const ATC::ATC_Method *atc() { return atc_; } - protected: - LAMMPS * lammps_; + protected: + LAMMPS *lammps_; - /** functions for "thermo" output */ - virtual double compute_scalar() ; - virtual double compute_vector(int n) ; - virtual double compute_array(int irow, int icol) ; - double dtv,dtf; - ATC::ATC_Method *atc_; - }; -} + /** functions for "thermo" output */ + virtual double compute_scalar(); + virtual double compute_vector(int n); + virtual double compute_array(int irow, int icol); + double dtv, dtf; + ATC::ATC_Method *atc_; +}; +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-AWPMD/atom_vec_wavepacket.h b/src/USER-AWPMD/atom_vec_wavepacket.h index edc97f2d6b..d79d0db011 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.h +++ b/src/USER-AWPMD/atom_vec_wavepacket.h @@ -25,7 +25,7 @@ AtomStyle(wavepacket,AtomVecWavepacket); namespace LAMMPS_NS { class AtomVecWavepacket : public AtomVec { -public: + public: AtomVecWavepacket(class LAMMPS *); void grow_pointers(); @@ -37,10 +37,10 @@ public: private: int *spin; - double *q,*eradius,*ervel,*erforce; + double *q, *eradius, *ervel, *erforce; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-AWPMD/fix_nve_awpmd.h b/src/USER-AWPMD/fix_nve_awpmd.h index 5824d52ba1..64a16b4a8e 100644 --- a/src/USER-AWPMD/fix_nve_awpmd.h +++ b/src/USER-AWPMD/fix_nve_awpmd.h @@ -40,14 +40,14 @@ class FixNVEAwpmd : public Fix { void reset_dt(); protected: - double dtv,dtf; + double dtv, dtf; double *step_respa; int mass_require; class PairAWPMDCut *awpmd_pair; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-AWPMD/pair_awpmd_cut.h b/src/USER-AWPMD/pair_awpmd_cut.h index 3cb2f6a803..9ab5004658 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.h +++ b/src/USER-AWPMD/pair_awpmd_cut.h @@ -14,7 +14,6 @@ Contributing author: Ilya Valuev (JIHT RAS) ------------------------------------------------------------------------- */ - #ifdef PAIR_CLASS // clang-format off PairStyle(awpmd/cut,PairAWPMDCut); @@ -26,14 +25,13 @@ PairStyle(awpmd/cut,PairAWPMDCut); #include "pair.h" - class AWPMD_split; - namespace LAMMPS_NS { class PairAWPMDCut : public Pair { friend class FixNVEAwpmd; + public: PairAWPMDCut(class LAMMPS *); virtual ~PairAWPMDCut(); @@ -54,28 +52,24 @@ class PairAWPMDCut : public Pair { double memory_usage(); private: - - int flexible_pressure_flag; double cut_global; double **cut; - - int nmax; // number of additional variables for minimizer - double *min_var,*min_varforce; // additional variables for minimizer + int nmax; // number of additional variables for minimizer + double *min_var, *min_varforce; // additional variables for minimizer void allocate(); void virial_eradius_compute(); - - AWPMD_split *wpmd; // solver object - double ermscale; // scale of width mass for motion - double width_pbc; // setting for width pbc - double half_box_length; // calculated by coeff function + AWPMD_split *wpmd; // solver object + double ermscale; // scale of width mass for motion + double width_pbc; // setting for width pbc + double half_box_length; // calculated by coeff function }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-BOCS/compute_pressure_bocs.h b/src/USER-BOCS/compute_pressure_bocs.h index 961eab52d5..deebb6d6e9 100644 --- a/src/USER-BOCS/compute_pressure_bocs.h +++ b/src/USER-BOCS/compute_pressure_bocs.h @@ -20,22 +20,21 @@ ComputeStyle(PRESSURE/BOCS,ComputePressureBocs); // clang-format on #else - #ifndef LMP_COMPUTE_PRESSURE_BOCS_H #define LMP_COMPUTE_PRESSURE_BOCS_H #include "compute.h" namespace LAMMPS_NS { - // Enumerate the p_basis_type magic values to improve readability: - enum{BASIS_ANALYTIC, BASIS_LINEAR_SPLINE, BASIS_CUBIC_SPLINE}; - // Enumerate the data file column names to improve readability - enum{VOLUME, PRESSURE_CORRECTION}; - // Declare names for the number of columns in the splines data structure to improve readability - const int NUM_LINEAR_SPLINE_COLUMNS = 2; // linear spline columns passed to compute - const int NUM_CUBIC_SPLINE_COLUMNS = 5; // cubic spline columns passed to compute +// Enumerate the p_basis_type magic values to improve readability: +enum { BASIS_ANALYTIC, BASIS_LINEAR_SPLINE, BASIS_CUBIC_SPLINE }; +// Enumerate the data file column names to improve readability +enum { VOLUME, PRESSURE_CORRECTION }; +// Declare names for the number of columns in the splines data structure to improve readability +const int NUM_LINEAR_SPLINE_COLUMNS = 2; // linear spline columns passed to compute +const int NUM_CUBIC_SPLINE_COLUMNS = 5; // cubic spline columns passed to compute - // ComputePressure -> ComputePressureBocs MRD NJD +// ComputePressure -> ComputePressureBocs MRD NJD class ComputePressureBocs : public Compute { public: ComputePressureBocs(class LAMMPS *, int, char **); @@ -48,36 +47,36 @@ class ComputePressureBocs : public Compute { double compute_cg_scalar(); double get_cg_p_corr(int, double *, int, double, double); double get_cg_fluct(double, double); - void send_cg_info(int, int, double*, int, double); + void send_cg_info(int, int, double *, int, double); void send_cg_info(int, double **, int); double get_cg_p_corr(double **, int, double); - double find_index(double* , double); + double find_index(double *, double); protected: - double boltz,nktv2p,inv_volume; - int nvirial,dimension; + double boltz, nktv2p, inv_volume; + int nvirial, dimension; double **vptr; double *kspace_virial; Compute *temperature; char *id_temp; double virial[6]; - int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag; - int fixflag,kspaceflag; + int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag; + int fixflag, kspaceflag; -// NJD MRD + // NJD MRD int p_basis_type; int p_match_flag; double vavg; int N_mol; int N_basis; double *phi_coeff; - double ** splines; + double **splines; int spline_length; void virial_compute(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-BOCS/fix_bocs.h b/src/USER-BOCS/fix_bocs.h index af9024617b..8d885652e9 100644 --- a/src/USER-BOCS/fix_bocs.h +++ b/src/USER-BOCS/fix_bocs.h @@ -14,7 +14,6 @@ from The Pennsylvania State University ------------------------------------------------------------------------- */ - #ifdef FIX_CLASS // clang-format off FixStyle(bocs,FixBocs); @@ -30,8 +29,8 @@ namespace LAMMPS_NS { class FixBocs : public Fix { public: - FixBocs(class LAMMPS *, int, char **); // MRD NJD - virtual ~FixBocs(); // MRD NJD + FixBocs(class LAMMPS *, int, char **); // MRD NJD + virtual ~FixBocs(); // MRD NJD int setmask(); virtual void init(); virtual void setup(int); @@ -43,106 +42,104 @@ class FixBocs : public Fix { double compute_scalar(); virtual double compute_vector(int); void write_restart(FILE *); - virtual int pack_restart_data(double *); // pack restart data + virtual int pack_restart_data(double *); // pack restart data virtual void restart(char *); int modify_param(int, char **); void reset_target(double); void reset_dt(); - virtual void *extract(const char*,int &); + virtual void *extract(const char *, int &); double memory_usage(); - protected: - int dimension,which; - double dtv,dtf,dthalf,dt4,dt8,dto; - double boltz,nktv2p,tdof; - double vol0; // reference volume - double t0; // reference temperature - // used for barostat mass - double t_start,t_stop; - double t_current,t_target,ke_target; + int dimension, which; + double dtv, dtf, dthalf, dt4, dt8, dto; + double boltz, nktv2p, tdof; + double vol0; // reference volume + double t0; // reference temperature + // used for barostat mass + double t_start, t_stop; + double t_current, t_target, ke_target; double t_freq; - int tstat_flag; // 1 if control T - int pstat_flag; // 1 if control P + int tstat_flag; // 1 if control T + int pstat_flag; // 1 if control P - int pstyle,pcouple,allremap; - int p_flag[6]; // 1 if control P on this dim, 0 if not - double p_start[6],p_stop[6]; - double p_freq[6],p_target[6]; - double omega[6],omega_dot[6]; + int pstyle, pcouple, allremap; + int p_flag[6]; // 1 if control P on this dim, 0 if not + double p_start[6], p_stop[6]; + double p_freq[6], p_target[6]; + double omega[6], omega_dot[6]; double omega_mass[6]; double p_current[6]; - double drag,tdrag_factor; // drag factor on particle thermostat - double pdrag_factor; // drag factor on barostat - int kspace_flag; // 1 if KSpace invoked, 0 if not - int nrigid; // number of rigid fixes - int dilate_group_bit; // mask for dilation group - int *rfix; // indices of rigid fixes - char *id_dilate; // group name to dilate - class Irregular *irregular; // for migrating atoms after box flips + double drag, tdrag_factor; // drag factor on particle thermostat + double pdrag_factor; // drag factor on barostat + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigid; // number of rigid fixes + int dilate_group_bit; // mask for dilation group + int *rfix; // indices of rigid fixes + char *id_dilate; // group name to dilate + class Irregular *irregular; // for migrating atoms after box flips -// MRD NJD + // MRD NJD int p_basis_type; int p_match_flag; double vavg; int N_mol; int N_p_match; double *p_match_coeffs; - double ** splines; + double **splines; int spline_length; - int nlevels_respa; double *step_respa; - char *id_temp,*id_press; - class Compute *temperature,*pressure; - int tcomputeflag,pcomputeflag; // 1 = compute was created by fix - // 0 = created externally + char *id_temp, *id_press; + class Compute *temperature, *pressure; + int tcomputeflag, pcomputeflag; // 1 = compute was created by fix + // 0 = created externally - double *eta,*eta_dot; // chain thermostat for particles + double *eta, *eta_dot; // chain thermostat for particles double *eta_dotdot; double *eta_mass; - int mtchain; // length of chain - int mtchain_default_flag; // 1 = mtchain is default + int mtchain; // length of chain + int mtchain_default_flag; // 1 = mtchain is default - double *etap; // chain thermostat for barostat + double *etap; // chain thermostat for barostat double *etap_dot; double *etap_dotdot; double *etap_mass; - int mpchain; // length of chain + int mpchain; // length of chain - int mtk_flag; // 0 if using Hoover barostat - int pdim; // number of barostatted dims - double p_freq_max; // maximum barostat frequency + int mtk_flag; // 0 if using Hoover barostat + int pdim; // number of barostatted dims + double p_freq_max; // maximum barostat frequency - double p_hydro; // hydrostatic target pressure + double p_hydro; // hydrostatic target pressure - int nc_tchain,nc_pchain; + int nc_tchain, nc_pchain; double factor_eta; - double sigma[6]; // scaled target stress - double fdev[6]; // deviatoric force on barostat - int deviatoric_flag; // 0 if target stress tensor is hydrostatic - double h0_inv[6]; // h_inv of reference (zero strain) box - int nreset_h0; // interval for resetting h0 + double sigma[6]; // scaled target stress + double fdev[6]; // deviatoric force on barostat + int deviatoric_flag; // 0 if target stress tensor is hydrostatic + double h0_inv[6]; // h_inv of reference (zero strain) box + int nreset_h0; // interval for resetting h0 - double mtk_term1,mtk_term2; // Martyna-Tobias-Klein corrections + double mtk_term1, mtk_term2; // Martyna-Tobias-Klein corrections - int eta_mass_flag; // 1 if eta_mass updated, 0 if not. - int omega_mass_flag; // 1 if omega_mass updated, 0 if not. - int etap_mass_flag; // 1 if etap_mass updated, 0 if not. - int dipole_flag; // 1 if dipole is updated, 0 if not. - int dlm_flag; // 1 if using the DLM rotational integrator, 0 if not + int eta_mass_flag; // 1 if eta_mass updated, 0 if not. + int omega_mass_flag; // 1 if omega_mass updated, 0 if not. + int etap_mass_flag; // 1 if etap_mass updated, 0 if not. + int dipole_flag; // 1 if dipole is updated, 0 if not. + int dlm_flag; // 1 if using the DLM rotational integrator, 0 if not - int scaleyz; // 1 if yz scaled with lz - int scalexz; // 1 if xz scaled with lz - int scalexy; // 1 if xy scaled with ly - int flipflag; // 1 if box flips are invoked as needed + int scaleyz; // 1 if yz scaled with lz + int scalexz; // 1 if xz scaled with lz + int scalexy; // 1 if xy scaled with ly + int flipflag; // 1 if box flips are invoked as needed - int pre_exchange_flag; // set if pre_exchange needed for box flips + int pre_exchange_flag; // set if pre_exchange needed for box flips - double fixedpoint[3]; // location of dilation fixed-point + double fixedpoint[3]; // location of dilation fixed-point void couple(); virtual void remap(); @@ -153,7 +150,7 @@ class FixBocs : public Fix { int build_linear_splines(double **); int build_cubic_splines(double **); - virtual void nve_x(); // may be overwritten by child classes + virtual void nve_x(); // may be overwritten by child classes virtual void nve_v(); virtual void nh_v_press(); virtual void nh_v_temp(); @@ -167,7 +164,7 @@ class FixBocs : public Fix { void nh_omega_dot(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-BROWNIAN/fix_brownian.h b/src/USER-BROWNIAN/fix_brownian.h index 97705f4f48..7c0d8bb3ff 100644 --- a/src/USER-BROWNIAN/fix_brownian.h +++ b/src/USER-BROWNIAN/fix_brownian.h @@ -27,13 +27,12 @@ namespace LAMMPS_NS { class FixBrownian : public FixBrownianBase { public: FixBrownian(class LAMMPS *, int, char **); - virtual ~FixBrownian() {}; + virtual ~FixBrownian(){}; void init(); void initial_integrate(int); private: - template - void initial_integrate_templated(); + template void initial_integrate_templated(); }; } // namespace LAMMPS_NS diff --git a/src/USER-BROWNIAN/fix_brownian_asphere.h b/src/USER-BROWNIAN/fix_brownian_asphere.h index 23a88ddaba..6558ad9f69 100644 --- a/src/USER-BROWNIAN/fix_brownian_asphere.h +++ b/src/USER-BROWNIAN/fix_brownian_asphere.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class FixBrownianAsphere : public FixBrownianBase { public: FixBrownianAsphere(class LAMMPS *, int, char **); - virtual ~FixBrownianAsphere() {}; + virtual ~FixBrownianAsphere(){}; void initial_integrate(int); void init(); diff --git a/src/USER-BROWNIAN/fix_brownian_sphere.h b/src/USER-BROWNIAN/fix_brownian_sphere.h index 19e86204ad..91a58b1532 100644 --- a/src/USER-BROWNIAN/fix_brownian_sphere.h +++ b/src/USER-BROWNIAN/fix_brownian_sphere.h @@ -27,13 +27,12 @@ namespace LAMMPS_NS { class FixBrownianSphere : public FixBrownianBase { public: FixBrownianSphere(class LAMMPS *, int, char **); - virtual ~FixBrownianSphere() {}; + virtual ~FixBrownianSphere(){}; void init(); void initial_integrate(int); private: - template - void initial_integrate_templated(); + template void initial_integrate_templated(); double g3, g4; }; } // namespace LAMMPS_NS diff --git a/src/USER-BROWNIAN/fix_propel_self.h b/src/USER-BROWNIAN/fix_propel_self.h index 9874635818..9a23c33ff0 100644 --- a/src/USER-BROWNIAN/fix_propel_self.h +++ b/src/USER-BROWNIAN/fix_propel_self.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class FixPropelSelf : public Fix { public: FixPropelSelf(class LAMMPS *, int, char **); - virtual ~FixPropelSelf() {}; + virtual ~FixPropelSelf(){}; void init(); void post_force(int); void setup(int); diff --git a/src/USER-CGDNA/bond_oxdna2_fene.h b/src/USER-CGDNA/bond_oxdna2_fene.h index da48b5d8bb..d8a34b0756 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.h +++ b/src/USER-CGDNA/bond_oxdna2_fene.h @@ -28,11 +28,10 @@ class BondOxdna2Fene : public BondOxdnaFene { public: BondOxdna2Fene(class LAMMPS *); virtual ~BondOxdna2Fene(); - virtual void compute_interaction_sites(double *, double *, double *, - double *); + virtual void compute_interaction_sites(double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/bond_oxdna_fene.h b/src/USER-CGDNA/bond_oxdna_fene.h index 76513ddc45..b9145b34c8 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.h +++ b/src/USER-CGDNA/bond_oxdna_fene.h @@ -28,8 +28,7 @@ class BondOxdnaFene : public Bond { public: BondOxdnaFene(class LAMMPS *); virtual ~BondOxdnaFene(); - virtual void compute_interaction_sites(double *, double *, double *, - double *); + virtual void compute_interaction_sites(double *, double *, double *, double *); virtual void compute(int, int); void coeff(int, char **); void init_style(); @@ -40,13 +39,13 @@ class BondOxdnaFene : public Bond { double single(int, double, int, int, double &); protected: - double *k,*Delta,*r0; // FENE + double *k, *Delta, *r0; // FENE void allocate(); void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/bond_oxrna2_fene.h b/src/USER-CGDNA/bond_oxrna2_fene.h index a3f2c97854..349f0dee0a 100644 --- a/src/USER-CGDNA/bond_oxrna2_fene.h +++ b/src/USER-CGDNA/bond_oxrna2_fene.h @@ -28,11 +28,10 @@ class BondOxrna2Fene : public BondOxdnaFene { public: BondOxrna2Fene(class LAMMPS *); virtual ~BondOxrna2Fene(); - virtual void compute_interaction_sites(double *, double *, double *, - double *); + virtual void compute_interaction_sites(double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/fix_nve_dot.h b/src/USER-CGDNA/fix_nve_dot.h index 6b7c4c9f06..080ed215c8 100644 --- a/src/USER-CGDNA/fix_nve_dot.h +++ b/src/USER-CGDNA/fix_nve_dot.h @@ -32,26 +32,26 @@ class FixNVEDot : public FixNVE { void final_integrate(); private: - double dt,dthlf,dthlfm; + double dt, dthlf, dthlfm; class AtomVecEllipsoid *avec; // conversion from 3-vector in space frame to 4-vector in body frame - inline void vec3_to_vec4(const double * q, const double * v3, double * v4) + inline void vec3_to_vec4(const double *q, const double *v3, double *v4) { - v4[0] = -q[1]*v3[0] - q[2]*v3[1] - q[3]*v3[2]; - v4[1] = q[0]*v3[0] + q[3]*v3[1] - q[2]*v3[2]; - v4[2] = -q[3]*v3[0] + q[0]*v3[1] + q[1]*v3[2]; - v4[3] = q[2]*v3[0] - q[1]*v3[1] + q[0]*v3[2]; + v4[0] = -q[1] * v3[0] - q[2] * v3[1] - q[3] * v3[2]; + v4[1] = q[0] * v3[0] + q[3] * v3[1] - q[2] * v3[2]; + v4[2] = -q[3] * v3[0] + q[0] * v3[1] + q[1] * v3[2]; + v4[3] = q[2] * v3[0] - q[1] * v3[1] + q[0] * v3[2]; } // conversion from 4-vector in body frame to 3-vector in space frame - inline void vec4_to_vec3(const double * q, const double * v4, double * v3) + inline void vec4_to_vec3(const double *q, const double *v4, double *v3) { - v3[0] = -q[1]*v4[0] + q[0]*v4[1] - q[3]*v4[2] + q[2]*v4[3]; - v3[1] = -q[2]*v4[0] + q[3]*v4[1] + q[0]*v4[2] - q[1]*v4[3]; - v3[2] = -q[3]*v4[0] - q[2]*v4[1] + q[1]*v4[2] + q[0]*v4[3]; + v3[0] = -q[1] * v4[0] + q[0] * v4[1] - q[3] * v4[2] + q[2] * v4[3]; + v3[1] = -q[2] * v4[0] + q[3] * v4[1] + q[0] * v4[2] - q[1] * v4[3]; + v3[2] = -q[3] * v4[0] - q[2] * v4[1] + q[1] * v4[2] + q[0] * v4[3]; } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.h b/src/USER-CGDNA/fix_nve_dotc_langevin.h index 7355b1f944..7e1fc1c206 100644 --- a/src/USER-CGDNA/fix_nve_dotc_langevin.h +++ b/src/USER-CGDNA/fix_nve_dotc_langevin.h @@ -33,34 +33,35 @@ class FixNVEDotcLangevin : public FixNVE { void final_integrate(); private: - double dt,dthlf,dthlfm,dtqrt; + double dt, dthlf, dthlfm, dtqrt; // conversion from 3-vector in space frame to 4-vector in body frame - inline void vec3_to_vec4(const double * q, const double * v3, double * v4) + inline void vec3_to_vec4(const double *q, const double *v3, double *v4) { - v4[0] = -q[1]*v3[0] - q[2]*v3[1] - q[3]*v3[2]; - v4[1] = q[0]*v3[0] + q[3]*v3[1] - q[2]*v3[2]; - v4[2] = -q[3]*v3[0] + q[0]*v3[1] + q[1]*v3[2]; - v4[3] = q[2]*v3[0] - q[1]*v3[1] + q[0]*v3[2]; + v4[0] = -q[1] * v3[0] - q[2] * v3[1] - q[3] * v3[2]; + v4[1] = q[0] * v3[0] + q[3] * v3[1] - q[2] * v3[2]; + v4[2] = -q[3] * v3[0] + q[0] * v3[1] + q[1] * v3[2]; + v4[3] = q[2] * v3[0] - q[1] * v3[1] + q[0] * v3[2]; } // conversion from 4-vector in body frame to 3-vector in space frame - inline void vec4_to_vec3(const double * q, const double * v4, double * v3) + inline void vec4_to_vec3(const double *q, const double *v4, double *v3) { - v3[0] = -q[1]*v4[0] + q[0]*v4[1] - q[3]*v4[2] + q[2]*v4[3]; - v3[1] = -q[2]*v4[0] + q[3]*v4[1] + q[0]*v4[2] - q[1]*v4[3]; - v3[2] = -q[3]*v4[0] - q[2]*v4[1] + q[1]*v4[2] + q[0]*v4[3]; + v3[0] = -q[1] * v4[0] + q[0] * v4[1] - q[3] * v4[2] + q[2] * v4[3]; + v3[1] = -q[2] * v4[0] + q[3] * v4[1] + q[0] * v4[2] - q[1] * v4[3]; + v3[2] = -q[3] * v4[0] - q[2] * v4[1] + q[1] * v4[2] + q[0] * v4[3]; } + protected: int seed; class AtomVecEllipsoid *avec; - double t_start,t_stop,t_period,t_target,tsqrt; - double gamma,Gamma,ascale; - double M,gfactor1,gfactor2; - double gfactor3[3],gfactor4[3],gfactor5[3]; + double t_start, t_stop, t_period, t_target, tsqrt; + double gamma, Gamma, ascale; + double M, gfactor1, gfactor2; + double gfactor3[3], gfactor4[3], gfactor5[3]; class RanMars *random; void compute_target(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/mf_oxdna.h b/src/USER-CGDNA/mf_oxdna.h index 05bf5eae8f..0d502d0876 100644 --- a/src/USER-CGDNA/mf_oxdna.h +++ b/src/USER-CGDNA/mf_oxdna.h @@ -18,141 +18,118 @@ namespace MFOxdna { - inline double F1(double, double, double, double, double, double, double, double, double, double, double); - inline double DF1(double, double, double, double, double, double, double, double, double, double); - inline double F2(double, double, double, double, double, double, double, double, double, double); - inline double DF2(double, double, double, double, double, double, double, double, double); - inline double F3(double, double, double, double, double, double, double, double &); - inline double F4(double, double, double, double, double, double); - inline double DF4(double, double, double, double, double, double); - inline double F5(double, double, double, double, double); - inline double DF5(double, double, double, double, double); - inline double F6(double, double, double); - inline double DF6(double, double, double); - inline double is_3pto5p(const double *, const double *); +inline double F1(double, double, double, double, double, double, double, double, double, double, + double); +inline double DF1(double, double, double, double, double, double, double, double, double, double); +inline double F2(double, double, double, double, double, double, double, double, double, double); +inline double DF2(double, double, double, double, double, double, double, double, double); +inline double F3(double, double, double, double, double, double, double, double &); +inline double F4(double, double, double, double, double, double); +inline double DF4(double, double, double, double, double, double); +inline double F5(double, double, double, double, double); +inline double DF5(double, double, double, double, double); +inline double F6(double, double, double); +inline double DF6(double, double, double); +inline double is_3pto5p(const double *, const double *); -} +} // namespace MFOxdna /* ---------------------------------------------------------------------- f1 modulation factor ------------------------------------------------------------------------- */ -inline double MFOxdna::F1(double r, double eps, double a, double cut_0, - double cut_lc, double cut_hc, double cut_lo, - double cut_hi, double b_lo, double b_hi, +inline double MFOxdna::F1(double r, double eps, double a, double cut_0, double cut_lc, + double cut_hc, double cut_lo, double cut_hi, double b_lo, double b_hi, double shift) { if (r > cut_hc) { return 0.0; - } - else if (r > cut_hi) { - return eps * b_hi * (r-cut_hc) * (r-cut_hc); - } - else if (r > cut_lo) { - double tmp = 1 - exp(-(r-cut_0) * a); + } else if (r > cut_hi) { + return eps * b_hi * (r - cut_hc) * (r - cut_hc); + } else if (r > cut_lo) { + double tmp = 1 - exp(-(r - cut_0) * a); return eps * tmp * tmp - shift; - } - else if (r > cut_lc) { - return eps * b_lo * (r-cut_lc) * (r-cut_lc); - } - else { + } else if (r > cut_lc) { + return eps * b_lo * (r - cut_lc) * (r - cut_lc); + } else { return 0.0; } - } /* ---------------------------------------------------------------------- derivative of f1 modulation factor ------------------------------------------------------------------------- */ -inline double MFOxdna::DF1(double r, double eps, double a, double cut_0, - double cut_lc, double cut_hc, double cut_lo, - double cut_hi, double b_lo, double b_hi) +inline double MFOxdna::DF1(double r, double eps, double a, double cut_0, double cut_lc, + double cut_hc, double cut_lo, double cut_hi, double b_lo, double b_hi) { if (r > cut_hc) { return 0.0; - } - else if (r > cut_hi) { + } else if (r > cut_hi) { return 2 * eps * b_hi * (1 - cut_hc / r); - } - else if (r > cut_lo) { - double tmp = exp(-(r-cut_0) * a); + } else if (r > cut_lo) { + double tmp = exp(-(r - cut_0) * a); return 2 * eps * (1 - tmp) * tmp * a / r; - } - else if (r > cut_lc) { + } else if (r > cut_lc) { return 2 * eps * b_lo * (1 - cut_lc / r); - } - else { + } else { return 0.0; } - } /* ---------------------------------------------------------------------- f2 modulation factor ------------------------------------------------------------------------- */ -inline double MFOxdna::F2(double r, double k, double cut_0, double cut_lc, - double cut_hc, double cut_lo, double cut_hi, - double b_lo, double b_hi, double cut_c) +inline double MFOxdna::F2(double r, double k, double cut_0, double cut_lc, double cut_hc, + double cut_lo, double cut_hi, double b_lo, double b_hi, double cut_c) { if (r < cut_lc || r > cut_hc) { return 0; - } - else if (r < cut_lo) { - return k * b_lo * (cut_lc - r)*(cut_lc-r); - } - else if (r < cut_hi) { - return k * 0.5 * ((r - cut_0)*(r-cut_0) - (cut_0 - cut_c)*(cut_0 - cut_c)); - } - else{ + } else if (r < cut_lo) { + return k * b_lo * (cut_lc - r) * (cut_lc - r); + } else if (r < cut_hi) { + return k * 0.5 * ((r - cut_0) * (r - cut_0) - (cut_0 - cut_c) * (cut_0 - cut_c)); + } else { return k * b_hi * (cut_hc - r) * (cut_hc - r); } - } /* ---------------------------------------------------------------------- derivative of f2 modulation factor ------------------------------------------------------------------------- */ -inline double MFOxdna::DF2(double r, double k, double cut_0, double cut_lc, - double cut_hc, double cut_lo, double cut_hi, - double b_lo, double b_hi) +inline double MFOxdna::DF2(double r, double k, double cut_0, double cut_lc, double cut_hc, + double cut_lo, double cut_hi, double b_lo, double b_hi) { if (r < cut_lc || r > cut_hc) { return 0; - } - else if (r < cut_lo) { - return 2*k * b_lo * (r - cut_lc); - } - else if (r < cut_hi) { + } else if (r < cut_lo) { + return 2 * k * b_lo * (r - cut_lc); + } else if (r < cut_hi) { return k * (r - cut_0); + } else { + return 2 * k * b_hi * (r - cut_hc); } - else{ - return 2*k * b_hi * (r - cut_hc); - } - } /* ---------------------------------------------------------------------- f3 modulation factor, force and energy calculation ------------------------------------------------------------------------- */ -inline double MFOxdna::F3(double rsq, double cutsq_ast, double cut_c, - double lj1, double lj2, double eps, double b, - double & fpair) +inline double MFOxdna::F3(double rsq, double cutsq_ast, double cut_c, double lj1, double lj2, + double eps, double b, double &fpair) { double evdwl = 0.0; if (rsq < cutsq_ast) { - double r2inv = 1.0/rsq; - double r6inv = r2inv*r2inv*r2inv; - fpair = r2inv*r6inv*(12*lj1*r6inv - 6*lj2); - evdwl = r6inv*(lj1*r6inv-lj2); - } - else { + double r2inv = 1.0 / rsq; + double r6inv = r2inv * r2inv * r2inv; + fpair = r2inv * r6inv * (12 * lj1 * r6inv - 6 * lj2); + evdwl = r6inv * (lj1 * r6inv - lj2); + } else { double r = sqrt(rsq); - double rinv = 1.0/r; - fpair = 2*eps*b*(cut_c*rinv - 1); - evdwl = eps*b*(cut_c-r)*(cut_c-r); + double rinv = 1.0 / r; + fpair = 2 * eps * b * (cut_c * rinv - 1); + evdwl = eps * b * (cut_c - r) * (cut_c - r); } return evdwl; } @@ -160,24 +137,20 @@ inline double MFOxdna::F3(double rsq, double cutsq_ast, double cut_c, /* ---------------------------------------------------------------------- f4 modulation factor ------------------------------------------------------------------------- */ -inline double MFOxdna::F4(double theta, double a, double theta_0, - double dtheta_ast, double b, double dtheta_c) +inline double MFOxdna::F4(double theta, double a, double theta_0, double dtheta_ast, double b, + double dtheta_c) { - double dtheta = theta-theta_0; + double dtheta = theta - theta_0; if (fabs(dtheta) > dtheta_c) { return 0.0; + } else if (dtheta > dtheta_ast) { + return b * (dtheta - dtheta_c) * (dtheta - dtheta_c); + } else if (dtheta > -dtheta_ast) { + return 1 - a * dtheta * dtheta; + } else { + return b * (dtheta + dtheta_c) * (dtheta + dtheta_c); } - else if (dtheta > dtheta_ast) { - return b * (dtheta-dtheta_c)*(dtheta-dtheta_c); - } - else if (dtheta > -dtheta_ast) { - return 1 - a * dtheta*dtheta; - } - else { - return b * (dtheta+dtheta_c)*(dtheta+dtheta_c); - } - } /* ---------------------------------------------------------------------- @@ -188,43 +161,35 @@ inline double MFOxdna::F4(double theta, double a, double theta_0, because the sign of DF4 depends on the sign of theta in the function call. It is also more efficient to store sin(theta). ------------------------------------------------------------------------- */ -inline double MFOxdna::DF4(double theta, double a, double theta_0, - double dtheta_ast, double b, double dtheta_c) +inline double MFOxdna::DF4(double theta, double a, double theta_0, double dtheta_ast, double b, + double dtheta_c) { - double dtheta = theta-theta_0; + double dtheta = theta - theta_0; if (fabs(dtheta) > dtheta_c) { return 0.0; + } else if (dtheta > dtheta_ast) { + return 2 * b * (dtheta - dtheta_c); + } else if (dtheta > -dtheta_ast) { + return -2 * a * dtheta; + } else { + return 2 * b * (dtheta + dtheta_c); } - else if (dtheta > dtheta_ast) { - return 2*b* (dtheta-dtheta_c); - } - else if (dtheta > -dtheta_ast) { - return -2*a * dtheta; - } - else { - return 2*b* (dtheta+dtheta_c); - } - } /* ---------------------------------------------------------------------- f5 modulation factor ------------------------------------------------------------------------- */ -inline double MFOxdna::F5(double x, double a, double x_ast, - double b, double x_c) +inline double MFOxdna::F5(double x, double a, double x_ast, double b, double x_c) { if (x >= 0) { return 1.0; - } - else if (x > x_ast) { + } else if (x > x_ast) { return 1 - a * x * x; - } - else if (x > x_c) { - return b * (x-x_c) * (x-x_c); - } - else { + } else if (x > x_c) { + return b * (x - x_c) * (x - x_c); + } else { return 0.0; } } @@ -232,19 +197,15 @@ inline double MFOxdna::F5(double x, double a, double x_ast, /* ---------------------------------------------------------------------- derivative of f5 modulation factor ------------------------------------------------------------------------- */ -inline double MFOxdna::DF5(double x, double a, double x_ast, - double b, double x_c) +inline double MFOxdna::DF5(double x, double a, double x_ast, double b, double x_c) { if (x >= 0) { return 0.0; - } - else if (x > x_ast) { + } else if (x > x_ast) { return -2 * a * x; - } - else if (x > x_c) { - return 2 * b * (x-x_c); - } - else { + } else if (x > x_c) { + return 2 * b * (x - x_c); + } else { return 0.0; } return 0; @@ -257,9 +218,8 @@ inline double MFOxdna::F6(double theta, double a, double b) { if (theta < b) { return 0.0; - } - else { - return 0.5 * a * (theta-b)*(theta-b); + } else { + return 0.5 * a * (theta - b) * (theta - b); } } @@ -270,9 +230,8 @@ inline double MFOxdna::DF6(double theta, double a, double b) { if (theta < b) { return 0.0; - } - else { - return a * (theta-b); + } else { + return a * (theta - b); } } @@ -280,8 +239,8 @@ inline double MFOxdna::DF6(double theta, double a, double b) test for directionality by projecting base normal n onto delr = a - b, returns 1 if nucleotide b to nucleotide a is 3' to 5', otherwise -1 ------------------------------------------------------------------------- */ -inline double MFOxdna::is_3pto5p(const double * delr, const double * n) +inline double MFOxdna::is_3pto5p(const double *delr, const double *n) { - return copysign(1.0,MathExtra::dot3(delr,n)); + return copysign(1.0, MathExtra::dot3(delr, n)); } #endif diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.h b/src/USER-CGDNA/pair_oxdna2_coaxstk.h index 22ff5907d2..0d53a10076 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.h @@ -64,7 +64,7 @@ class PairOxdna2Coaxstk : public Pair { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxdna2_dh.h b/src/USER-CGDNA/pair_oxdna2_dh.h index c6097e7ed7..7fb6506453 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.h +++ b/src/USER-CGDNA/pair_oxdna2_dh.h @@ -28,8 +28,7 @@ class PairOxdna2Dh : public Pair { public: PairOxdna2Dh(class LAMMPS *); virtual ~PairOxdna2Dh(); - virtual void compute_interaction_sites(double *, double *, double *, - double *); + virtual void compute_interaction_sites(double *, double *, double *, double *); virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); @@ -44,15 +43,13 @@ class PairOxdna2Dh : public Pair { void *extract(const char *, int &); protected: - - double **qeff_dh_pf,**kappa_dh; - double **b_dh,**cut_dh_ast,**cutsq_dh_ast,**cut_dh_c,**cutsq_dh_c; + double **qeff_dh_pf, **kappa_dh; + double **b_dh, **cut_dh_ast, **cutsq_dh_ast, **cut_dh_c, **cutsq_dh_c; virtual void allocate(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxdna2_excv.h b/src/USER-CGDNA/pair_oxdna2_excv.h index f4da0abade..affc0072dd 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.h +++ b/src/USER-CGDNA/pair_oxdna2_excv.h @@ -28,11 +28,10 @@ class PairOxdna2Excv : public PairOxdnaExcv { public: PairOxdna2Excv(class LAMMPS *); virtual ~PairOxdna2Excv(); - virtual void compute_interaction_sites(double *, double *, - double *, double *, double *); + virtual void compute_interaction_sites(double *, double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.h b/src/USER-CGDNA/pair_oxdna_coaxstk.h index 49c2647e04..c98a61dc16 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.h @@ -66,7 +66,7 @@ class PairOxdnaCoaxstk : public Pair { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h index c26e61407a..966e2526a6 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.h +++ b/src/USER-CGDNA/pair_oxdna_excv.h @@ -28,8 +28,7 @@ class PairOxdnaExcv : public Pair { public: PairOxdnaExcv(class LAMMPS *); virtual ~PairOxdnaExcv(); - virtual void compute_interaction_sites(double *, double *, double *, - double *, double *); + virtual void compute_interaction_sites(double *, double *, double *, double *, double *); virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); @@ -55,10 +54,9 @@ class PairOxdnaExcv : public Pair { double **lj1_bb, **lj2_bb, **b_bb, **cut_bb_c, **cutsq_bb_c; virtual void allocate(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxdna_hbond.h b/src/USER-CGDNA/pair_oxdna_hbond.h index 60b465f498..cdc0aaef1f 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.h +++ b/src/USER-CGDNA/pair_oxdna_hbond.h @@ -72,7 +72,7 @@ class PairOxdnaHbond : public Pair { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h index b339f79140..f76985d426 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.h +++ b/src/USER-CGDNA/pair_oxdna_stk.h @@ -65,7 +65,7 @@ class PairOxdnaStk : public Pair { void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxdna_xstk.h b/src/USER-CGDNA/pair_oxdna_xstk.h index c45afa2f6c..ecf4a337d6 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.h +++ b/src/USER-CGDNA/pair_oxdna_xstk.h @@ -69,7 +69,7 @@ class PairOxdnaXstk : public Pair { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxrna2_dh.h b/src/USER-CGDNA/pair_oxrna2_dh.h index e9c734211f..1a55f40b27 100644 --- a/src/USER-CGDNA/pair_oxrna2_dh.h +++ b/src/USER-CGDNA/pair_oxrna2_dh.h @@ -28,12 +28,10 @@ class PairOxrna2Dh : public PairOxdna2Dh { public: PairOxrna2Dh(class LAMMPS *); virtual ~PairOxrna2Dh(); - virtual void compute_interaction_sites(double *, double *, double *, - double *); - + virtual void compute_interaction_sites(double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxrna2_excv.h b/src/USER-CGDNA/pair_oxrna2_excv.h index f8434fcced..5d12db870f 100644 --- a/src/USER-CGDNA/pair_oxrna2_excv.h +++ b/src/USER-CGDNA/pair_oxrna2_excv.h @@ -28,11 +28,10 @@ class PairOxrna2Excv : public PairOxdnaExcv { public: PairOxrna2Excv(class LAMMPS *); virtual ~PairOxrna2Excv(); - virtual void compute_interaction_sites(double *, double *, - double *, double *, double *); + virtual void compute_interaction_sites(double *, double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.h b/src/USER-CGDNA/pair_oxrna2_hbond.h index 62832f2d61..ef5ebda239 100644 --- a/src/USER-CGDNA/pair_oxrna2_hbond.h +++ b/src/USER-CGDNA/pair_oxrna2_hbond.h @@ -30,7 +30,7 @@ class PairOxrna2Hbond : public PairOxdnaHbond { virtual ~PairOxrna2Hbond(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxrna2_stk.h b/src/USER-CGDNA/pair_oxrna2_stk.h index 8471fd9ca2..0fe1b49353 100644 --- a/src/USER-CGDNA/pair_oxrna2_stk.h +++ b/src/USER-CGDNA/pair_oxrna2_stk.h @@ -66,7 +66,7 @@ class PairOxrna2Stk : public Pair { void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.h b/src/USER-CGDNA/pair_oxrna2_xstk.h index 6c1b0aca29..d9b3d9a3cb 100644 --- a/src/USER-CGDNA/pair_oxrna2_xstk.h +++ b/src/USER-CGDNA/pair_oxrna2_xstk.h @@ -65,7 +65,7 @@ class PairOxrna2Xstk : public Pair { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGSDK/angle_sdk.h b/src/USER-CGSDK/angle_sdk.h index 622351e680..28140d8022 100644 --- a/src/USER-CGSDK/angle_sdk.h +++ b/src/USER-CGSDK/angle_sdk.h @@ -38,24 +38,23 @@ class AngleSDK : public Angle { double single(int, int, int, int); protected: - double *k,*theta0; + double *k, *theta0; // scaling factor for repulsive 1-3 interaction double *repscale; // parameters from SDK pair style int **lj_type; - double **lj1,**lj2, **lj3, **lj4; - double **rminsq,**emin; + double **lj1, **lj2, **lj3, **lj4; + double **rminsq, **emin; - int repflag; // 1 if we have to handle 1-3 repulsion + int repflag; // 1 if we have to handle 1-3 repulsion - void ev_tally13(int, int, int, int, double, double, - double, double, double); + void ev_tally13(int, int, int, int, double, double, double, double, double); void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGSDK/lj_sdk_common.h b/src/USER-CGSDK/lj_sdk_common.h index d09fd9f439..3036e6610a 100644 --- a/src/USER-CGSDK/lj_sdk_common.h +++ b/src/USER-CGSDK/lj_sdk_common.h @@ -25,21 +25,24 @@ namespace LAMMPS_NS { namespace LJSDKParms { // LJ type flags. list of supported LJ exponent combinations - enum {LJ_NOT_SET=0, LJ9_6, LJ12_4, LJ12_6, NUM_LJ_TYPES}; + enum { LJ_NOT_SET = 0, LJ9_6, LJ12_4, LJ12_6, NUM_LJ_TYPES }; #if defined(LMP_NEED_SDK_FIND_LJ_TYPE) - static int find_lj_type(const char *label, - const char * const * const list) { - for (int i=0; i < NUM_LJ_TYPES; ++i) - if (strcmp(label,list[i]) == 0) return i; + static int find_lj_type(const char *label, const char *const *const list) + { + for (int i = 0; i < NUM_LJ_TYPES; ++i) + if (strcmp(label, list[i]) == 0) return i; return LJ_NOT_SET; } #endif - static const char * const lj_type_list[] = {"none", "lj9_6", "lj12_4", "lj12_6"}; - static const double lj_prefact[] = {0.0, 6.75, 2.59807621135332, 4.0}; - static const double lj_pow1[] = {0.0, 9.00, 12.0, 12.0}; - static const double lj_pow2[] = {0.0, 6.00, 4.0, 6.0}; -}} + // clang-format off + static const char *const lj_type_list[] = {"none", "lj9_6", "lj12_4", "lj12_6"}; + static constexpr double lj_prefact[] = {0.0, 6.75, 2.59807621135332, 4.0}; + static constexpr double lj_pow1[] = {0.0, 9.00, 12.0, 12.0}; + static constexpr double lj_pow2[] = {0.0, 6.00, 4.0, 6.0}; + // clang-format on +} // namespace LJSDKParms +} // namespace LAMMPS_NS #endif diff --git a/src/USER-CGSDK/pair_lj_sdk.h b/src/USER-CGSDK/pair_lj_sdk.h index 3431da1a07..10443c4db3 100644 --- a/src/USER-CGSDK/pair_lj_sdk.h +++ b/src/USER-CGSDK/pair_lj_sdk.h @@ -47,11 +47,11 @@ class PairLJSDK : public Pair { virtual double memory_usage(); protected: - int **lj_type; // type of lennard jones potential + int **lj_type; // type of lennard jones potential double **cut; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; // cutoff and offset for minimum of LJ potential // to be used in SDK angle potential, which @@ -65,10 +65,9 @@ class PairLJSDK : public Pair { private: template void eval(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.h b/src/USER-CGSDK/pair_lj_sdk_coul_long.h index 083fcdb218..6900d13b5d 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_long.h +++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.h @@ -48,10 +48,10 @@ class PairLJSDKCoulLong : public Pair { virtual double memory_usage(); protected: - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; int **lj_type; // cutoff and offset for minimum of LJ potential @@ -67,10 +67,9 @@ class PairLJSDKCoulLong : public Pair { private: template void eval(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.h b/src/USER-CGSDK/pair_lj_sdk_coul_msm.h index e42878d9a3..6670c69ec4 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.h +++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.h @@ -31,17 +31,16 @@ namespace LAMMPS_NS { class PairLJSDKCoulMSM : public PairLJSDKCoulLong { public: PairLJSDKCoulMSM(class LAMMPS *); - virtual ~PairLJSDKCoulMSM() {}; + virtual ~PairLJSDKCoulMSM(){}; virtual void compute(int, int); virtual double single(int, int, int, int, double, double, double, double &); virtual void *extract(const char *, int &); -private: + private: template void eval_msm(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h index aee268932e..b7b2799802 100644 --- a/src/USER-COLVARS/colvarproxy_lammps.h +++ b/src/USER-COLVARS/colvarproxy_lammps.h @@ -10,10 +10,10 @@ #ifndef COLVARPROXY_LAMMPS_H #define COLVARPROXY_LAMMPS_H -#include "colvarproxy_lammps_version.h" // IWYU pragma: export +#include "colvarproxy_lammps_version.h" // IWYU pragma: export -#include #include +#include #include #include @@ -21,11 +21,11 @@ #include "colvarproxy.h" #include "colvartypes.h" +#include "domain.h" // IWYU pragma: keep +#include "force.h" // IWYU pragma: keep +#include "lammps.h" // IWYU pragma: keep #include "random_park.h" -#include "lammps.h" // IWYU pragma: keep -#include "domain.h" // IWYU pragma: keep -#include "force.h" // IWYU pragma: keep -#include "update.h" // IWYU pragma: keep +#include "update.h" // IWYU pragma: keep /// \brief Communication between colvars and LAMMPS /// (implementation of \link colvarproxy \endlink) @@ -33,7 +33,6 @@ class colvarproxy_lammps : public colvarproxy { // LAMMPS specific data objects and flags protected: - // pointers to LAMMPS class instances LAMMPS_NS::LAMMPS *_lmp; LAMMPS_NS::RanPark *_random; @@ -41,28 +40,28 @@ class colvarproxy_lammps : public colvarproxy { // state of LAMMPS properties double t_target, my_timestep, my_boltzmann, my_angstrom; double bias_energy; - int previous_step; + int previous_step; bool first_timestep; bool do_exit; - std::vector atoms_types; + std::vector atoms_types; - MPI_Comm inter_comm; // MPI comm with 1 root proc from each world - int inter_me, inter_num; // rank for the inter replica comm + MPI_Comm inter_comm; // MPI comm with 1 root proc from each world + int inter_me, inter_num; // rank for the inter replica comm public: friend class cvm::atom; - colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, const char *, - const char *, const int, const double, MPI_Comm); + colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, const char *, const char *, const int, const double, + MPI_Comm); virtual ~colvarproxy_lammps(); - void init(const char*); + void init(const char *); virtual int setup(); - // disable default and copy constructor + // disable default and copy constructor private: - colvarproxy_lammps() {}; - colvarproxy_lammps(const colvarproxy_lammps &) {}; + colvarproxy_lammps(){}; + colvarproxy_lammps(const colvarproxy_lammps &){}; // methods for lammps to move data or trigger actions in the proxy public: @@ -96,7 +95,10 @@ class colvarproxy_lammps : public colvarproxy { inline cvm::real boltzmann() { return my_boltzmann; }; inline cvm::real temperature() { return t_target; }; - inline cvm::real dt() { return my_timestep; }; // return _lmp->update->dt * _lmp->force->femtosecond; }; + inline cvm::real dt() + { + return my_timestep; + }; // return _lmp->update->dt * _lmp->force->femtosecond; }; void add_energy(cvm::real energy) { bias_energy += energy; }; void request_total_force(bool yesno) { total_force_requested = yesno; }; @@ -104,8 +106,7 @@ class colvarproxy_lammps : public colvarproxy { void log(std::string const &message); void error(std::string const &message); - cvm::rvector position_distance(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) const; + cvm::rvector position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) const; int backup_file(char const *filename); @@ -121,9 +122,8 @@ class colvarproxy_lammps : public colvarproxy { virtual int num_replicas(); virtual void replica_comm_barrier(); - virtual int replica_comm_recv(char* msg_data, int buf_len, int src_rep); - virtual int replica_comm_send(char* msg_data, int msg_len, int dest_rep); + virtual int replica_comm_recv(char *msg_data, int buf_len, int src_rep); + virtual int replica_comm_send(char *msg_data, int msg_len, int dest_rep); }; #endif - diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h index 38a05a5ada..d77fcd847e 100644 --- a/src/USER-COLVARS/fix_colvars.h +++ b/src/USER-COLVARS/fix_colvars.h @@ -49,7 +49,7 @@ class FixColvars : public Fix { virtual void init(); virtual void setup(int); virtual int modify_param(int, char **); - virtual void min_setup(int vflag) {setup(vflag);}; + virtual void min_setup(int vflag) { setup(vflag); }; virtual void min_post_force(int); virtual void post_force(int); virtual void post_force_respa(int, int, int); @@ -62,38 +62,38 @@ class FixColvars : public Fix { virtual void restart(char *); protected: - colvarproxy_lammps *proxy; // pointer to the colvars proxy class - char *conf_file; // name of colvars config file - char *inp_name; // name/prefix of colvars restart file - char *out_name; // prefix string for all output files - char *tmp_name; // name of thermostat fix. - int rng_seed; // seed to initialize random number generator - int tstat_id; // id of the thermostat fix - double energy; // biasing energy of the fix + colvarproxy_lammps *proxy; // pointer to the colvars proxy class + char *conf_file; // name of colvars config file + char *inp_name; // name/prefix of colvars restart file + char *out_name; // prefix string for all output files + char *tmp_name; // name of thermostat fix. + int rng_seed; // seed to initialize random number generator + int tstat_id; // id of the thermostat fix + double energy; // biasing energy of the fix - int me; // my MPI rank in this "world". - int num_coords; // total number of atoms controlled by this fix - tagint *taglist; // list of all atom IDs referenced by colvars. + int me; // my MPI rank in this "world". + int num_coords; // total number of atoms controlled by this fix + tagint *taglist; // list of all atom IDs referenced by colvars. - int nmax; // size of atom communication buffer. - int size_one; // bytes per atom in communication buffer. - struct commdata *comm_buf; // communication buffer - double *force_buf; // communication buffer + int nmax; // size of atom communication buffer. + int size_one; // bytes per atom in communication buffer. + struct commdata *comm_buf; // communication buffer + double *force_buf; // communication buffer - void *idmap; // hash for mapping atom indices to consistent order. - int *rev_idmap; // list of the hash keys for reverse mapping. + void *idmap; // hash for mapping atom indices to consistent order. + int *rev_idmap; // list of the hash keys for reverse mapping. - int nlevels_respa; // flag to determine respa levels. - int store_forces; // flag to determine whether to store total forces - int unwrap_flag; // 1 if atom coords are unwrapped, 0 if not - int init_flag; // 1 if initialized, 0 if not - static int instances; // count fix instances, since colvars currently - // only supports one instance at a time - MPI_Comm root2root; // inter-root communicator for multi-replica support - void one_time_init(); // one time initialization + int nlevels_respa; // flag to determine respa levels. + int store_forces; // flag to determine whether to store total forces + int unwrap_flag; // 1 if atom coords are unwrapped, 0 if not + int init_flag; // 1 if initialized, 0 if not + static int instances; // count fix instances, since colvars currently + // only supports one instance at a time + MPI_Comm root2root; // inter-root communicator for multi-replica support + void one_time_init(); // one time initialization }; -} +} // namespace LAMMPS_NS #endif #endif @@ -149,4 +149,3 @@ Some error condition happened inside the colvars library that prohibits it from continuing. Please examine the output for additional information. */ - diff --git a/src/USER-COLVARS/group_ndx.h b/src/USER-COLVARS/group_ndx.h index 520e57d0d5..4d3f760b00 100644 --- a/src/USER-COLVARS/group_ndx.h +++ b/src/USER-COLVARS/group_ndx.h @@ -28,13 +28,14 @@ namespace LAMMPS_NS { class Group2Ndx : public Command { public: - Group2Ndx(class LAMMPS *lmp) : Command(lmp) {}; + Group2Ndx(class LAMMPS *lmp) : Command(lmp){}; void command(int, char **); + private: void write_group(FILE *, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-COLVARS/ndx_group.h b/src/USER-COLVARS/ndx_group.h index ab4fbf9fd2..41baff656f 100644 --- a/src/USER-COLVARS/ndx_group.h +++ b/src/USER-COLVARS/ndx_group.h @@ -29,13 +29,14 @@ namespace LAMMPS_NS { class Ndx2Group : public Command { public: - Ndx2Group(class LAMMPS *lmp) : Command(lmp) {}; + Ndx2Group(class LAMMPS *lmp) : Command(lmp){}; void command(int, char **); + private: void create(const std::string &, const std::vector &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DIFFRACTION/compute_saed.h b/src/USER-DIFFRACTION/compute_saed.h index 3d93c24384..62c67b842d 100644 --- a/src/USER-DIFFRACTION/compute_saed.h +++ b/src/USER-DIFFRACTION/compute_saed.h @@ -28,36 +28,35 @@ class ComputeSAED : public Compute { public: ComputeSAED(class LAMMPS *, int, char **); ~ComputeSAED(); - void init(); - void compute_vector(); - double memory_usage(); -//testing - double saed_var[10]; + void init(); + void compute_vector(); + double memory_usage(); + //testing + double saed_var[10]; private: - int me; - int *ztype; // Atomic number of the different atom types - double c[3]; // Parameters controlling resolution of reciprocal space explored - double dR_Ewald; // Thickness of Ewald sphere slice - double prd_inv[3]; // Inverse spacing of unit cell - bool echo; // echo compute_array progress - bool manual; // Turn on manual recpiprocal map - int nRows; // Number of relp explored + int me; + int *ztype; // Atomic number of the different atom types + double c[3]; // Parameters controlling resolution of reciprocal space explored + double dR_Ewald; // Thickness of Ewald sphere slice + double prd_inv[3]; // Inverse spacing of unit cell + bool echo; // echo compute_array progress + bool manual; // Turn on manual recpiprocal map + int nRows; // Number of relp explored - double Zone[3]; // Zone axis to view SAED - double R_Ewald; // Radius of Ewald sphere (distance units) - double lambda; // Radiation wavelenght (distance units) - double dK[3]; // spacing of reciprocal points in each dimension - int Knmax[3]; // maximum integer value for K points in each dimension - double Kmax; // Maximum reciprocal distance to explore + double Zone[3]; // Zone axis to view SAED + double R_Ewald; // Radius of Ewald sphere (distance units) + double lambda; // Radiation wavelenght (distance units) + double dK[3]; // spacing of reciprocal points in each dimension + int Knmax[3]; // maximum integer value for K points in each dimension + double Kmax; // Maximum reciprocal distance to explore int ntypes; int nlocalgroup; int *store_tmp; - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DIFFRACTION/compute_saed_consts.h b/src/USER-DIFFRACTION/compute_saed_consts.h index 63743d0d9a..0762a36f92 100644 --- a/src/USER-DIFFRACTION/compute_saed_consts.h +++ b/src/USER-DIFFRACTION/compute_saed_consts.h @@ -31,428 +31,219 @@ Acta Crystallogr.A 52 25776 // list of element types associated with atomic scattering factor constants static const char *SAEDtypeList[SAEDmaxType] = { - "H", "He", "Li", "Be", "B", - "C", "N", "O", "F", "Ne", - "Na", "Mg", "Al", "Si", "P", - "S", "Cl", "Ar", "K", "Ca", - "Sc", "Ti", "V", "Cr", "Mn", - "Fe", "Co", "Ni", "Cu", "Zn", - "Ga", "Ge", "As", "Se", "Br", - "Kr", "Rb", "Sr", "Y", "Zr", - "Nb", "Mo", "Tc", "Ru", "Rh", - "Pd", "Ag", "Cd", "In", "Sn", - "Sb", "Te", "I", "Xe", "Cs", - "Ba", "La", "Ce", "Pr", "Nd", - "Pm", "Sm", "Eu", "Gd", "Tb", - "Dy", "Ho", "Er", "Tm", "Yb", - "Lu", "Hf", "Ta", "W", "Re", - "Os", "Ir", "Pt", "Au", "Hg", - "Tl", "Pb", "Bi", "Po", "At", - "Rn", "Fr", "Ra", "Ac", "Th", - "Pa", "U", "Np", "Pu", "Am", - "Cm", "Bk", "Cf"}; + "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", + "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", + "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", + "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", + "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", + "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf"}; // list of atomic scattering factor constants for electron diffraction static const double ASFSAED[SAEDmaxType][20] = { - /* Each set of four rows in this file represents a single row in the matrix + /* Each set of four rows in this file represents a single row in the matrix First two rows are constants for 0 < sin(theta)/lambda < 2 Z-number A1 A2 A3 A4 A5 B1 B2 B3 B4 B5 Second two rows are constants for 2 < sin(theta)/lambda < 6 A1 A2 A3 A4 A5 B1 B2 B3 B4 B5*/ - /* 1*/ { 0.0349, 0.1201, 0.1970, 0.0573, 0.1195, - 0.5347, 3.5867, 12.3471, 18.9525, 38.6269, - 0.0088, 0.0449, 0.1481, 0.2356, 0.0914, - 0.1152, 1.0867, 4.9755, 16.5591, 43.2743}, - /* 2*/ { 0.0317, 0.0838, 0.1526, 0.1334, 0.0164, - 0.2507, 1.4751, 4.4938, 12.6646, 31.1653, - 0.0084, 0.0443, 0.1314, 0.1671, 0.0666, - 0.0596, 0.5360, 2.4274, 7.7852, 20.3126}, - /* 3*/ { 0.0750, 0.2249, 0.5548, 1.4954, 0.9354, - 0.3864, 2.9383, 15.3829, 53.5545, 138.7337, - 0.0478, 0.2048, 0.5253, 1.5225, 0.9853, - 0.2258, 2.1032, 12.9349, 50.7501, 136.6280}, - /* 4*/ { 0.0780, 0.2210, 0.6740, 1.3867, 0.6925, - 0.3131, 2.2381, 10.1517, 30.9061, 78.3273, - 0.0423, 0.1874, 0.6019, 1.4311, 0.7891, - 0.1445, 1.4180, 8.1165, 27.9705, 74.8684}, - /* 5*/ { 0.0909, 0.2551, 0.7738, 1.2136, 0.4606, - 0.2995, 2.1155, 8.3816, 24.1292, 63.1314, - 0.0436, 0.1898, 0.6788, 1.3273, 0.5544, - 0.1207, 1.1595, 6.2474, 21.0460, 59.3619}, - /* 6*/ { 0.0893, 0.2563, 0.7570, 1.0487, 0.3575, - 0.2465, 1.7100, 6.4094, 18.6113, 50.2523, - 0.0489, 0.2091, 0.7537, 1.1420, 0.3555, - 0.1140, 1.0825, 5.4281, 17.8811, 51.1341}, - /* 7*/ { 0.1022, 0.3219, 0.7982, 0.8197, 0.1715, - 0.2451, 1.7481, 6.1925, 17.3894, 48.1431, - 0.0267, 0.1328, 0.5301, 1.1020, 0.4215, - 0.0541, 0.5165, 2.8207, 10.6297, 34.3764}, - /* 8*/ { 0.0974, 0.2921, 0.6910, 0.6990, 0.2039, - 0.2067, 1.3815, 4.6943, 12.7105, 32.4726, - 0.0365, 0.1729, 0.5805, 0.8814, 0.3121, - 0.0652, 0.6184, 2.9449, 9.6298, 28.2194}, - /* 9*/ { 0.1083, 0.3175, 0.6487, 0.5846, 0.1421, - 0.2057, 1.3439, 4.2788, 11.3932, 28.7881, - 0.0382, 0.1822, 0.5972, 0.7707, 0.2130, - 0.0613, 0.5753, 2.6858, 8.8214, 25.6668}, - /* 10*/ { 0.1269, 0.3535, 0.5582, 0.4674, 0.1460, - 0.2200, 1.3779, 4.0203, 9.4934, 23.1278, - 0.0380, 0.1785, 0.5494, 0.6942, 0.1918, - 0.0554, 0.5087, 2.2639, 7.3316, 21.6912}, - /* 11*/ { 0.2142, 0.6853, 0.7692, 1.6589, 1.4482, - 0.3334, 2.3446, 10.0830, 48.3037, 138.2700, - 0.1260, 0.6442, 0.8893, 1.8197, 1.2988, - 0.1684, 1.7150, 8.8386, 50.8265, 147.2073}, - /* 12*/ { 0.2314, 0.6866, 0.9677, 2.1882, 1.1339, - 0.3278, 2.2720, 10.9241, 39.2898, 101.9748, - 0.1130, 0.5575, 0.9046, 2.1580, 1.4735, - 0.1356, 1.3579, 6.9255, 32.3165, 92.1138}, - /* 13*/ { 0.2390, 0.6573, 1.2011, 2.5586, 1.2312, - 0.3138, 2.1063, 10.4163, 34.4552, 98.5344, - 0.1165, 0.5504, 1.0179, 2.6295, 1.5711, - 0.1295, 1.2619, 6.8242, 28.4577, 88.4750}, - /* 14*/ { 0.2519, 0.6372, 1.3795, 2.5082, 1.0500, - 0.3075, 2.0174, 9.6746, 29.3744, 80.4732, - 0.0567, 0.3365, 0.8104, 2.4960, 2.1186, - 0.0582, 0.6155, 3.2522, 16.7929, 57.6767}, - /* 15*/ { 0.2548, 0.6106, 1.4541, 2.3204, 0.8477, - 0.2908, 1.8740, 8.5176, 24.3434, 63.2996, - 0.1005, 0.4615, 1.0663, 2.5854, 1.2725, - 0.0977, 0.9084, 4.9654, 18.5471, 54.3648}, - /* 16*/ { 0.2497, 0.5628, 1.3899, 2.1865, 0.7715, - 0.2681, 1.6711, 7.0267, 19.5377, 50.3888, - 0.0915, 0.4312, 1.0847, 2.4671, 1.0852, - 0.0838, 0.7788, 4.3462, 15.5846, 44.6365}, - /* 17*/ { 0.2443, 0.5397, 1.3919, 2.0197, 0.6621, - 0.2468, 1.5242, 6.1537, 16.6687, 42.3086, - 0.0799, 0.3891, 1.0037, 2.3332, 1.0507, - 0.0694, 0.6443, 3.5351, 12.5058, 35.8633}, - /* 18*/ { 0.2385, 0.5017, 1.3428, 1.8899, 0.6079, - 0.2289, 1.3694, 5.2561, 14.0928, 35.5361, - 0.1044, 0.4551, 1.4232, 2.1533, 0.4459, - 0.0853, 0.7701, 4.4684, 14.5864, 41.2474}, - /* 19*/ { 0.4115, 1.4031, 2.2784, 2.6742, 2.2162, - 0.3703, 3.3874, 13.1029, 68.9592, 194.4329, - 0.2149, 0.8703, 2.4999, 2.3591, 3.0318, - 0.1660, 1.6906, 8.7447, 46.7825, 165.6923}, - /* 20*/ { 0.4054, 1.3880, 2.1602, 3.7532, 2.2063, - 0.3499, 3.0991, 11.9608, 53.9353, 142.3892, - 0.2355, 0.9916, 2.3959, 3.7252, 2.5647, - 0.1742, 1.8329, 8.8407, 47.4583, 134.9613}, - /* 21*/ { 0.3787, 1.2181, 2.0594, 3.2618, 2.3870, - 0.3133, 2.5856, 9.5813, 41.7688, 116.7282, - 0.4636, 2.0802, 2.9003, 1.4193, 2.4323, - 0.3682, 4.0312, 22.6493, 71.8200, 103.3691}, - /* 22*/ { 0.3825, 1.2598, 2.0008, 3.0617, 2.0694, - 0.3040, 2.4863, 9.2783, 39.0751, 109.4583, - 0.2123, 0.8960, 2.1765, 3.0436, 2.4439, - 0.1399, 1.4568, 6.7534, 33.1168, 101.8238}, - /* 23*/ { 0.3876, 1.2750, 1.9109, 2.8314, 1.8979, - 0.2967, 2.3780, 8.7981, 35.9528, 101.7201, - 0.2369, 1.0774, 2.1894, 3.0825, 1.7190, - 0.1505, 1.6392, 7.5691, 36.8741, 107.8517}, - /* 24*/ { 0.4046, 1.3696, 1.8941, 2.0800, 1.2196, - 0.2986, 2.3958, 9.1406, 37.4701, 113.7121, - 0.1970, 0.8228, 2.0200, 2.1717, 1.7516, - 0.1197, 1.1985, 5.4097, 25.2361, 94.4290}, - /* 25*/ { 0.3796, 1.2094, 1.7815, 2.5420, 1.5937, - 0.2699, 2.0455, 7.4726, 31.0604, 91.5622, - 0.1943, 0.8190, 1.9296, 2.4968, 2.0625, - 0.1135, 1.1313, 5.0341, 24.1798, 80.5598}, - /* 26*/ { 0.3946, 1.2725, 1.7031, 2.3140, 1.4795, - 0.2717, 2.0443, 7.6007, 29.9714, 86.2265, - 0.1929, 0.8239, 1.8689, 2.3694, 1.9060, - 0.1087, 1.0806, 4.7637, 22.8500, 76.7309}, - /* 27*/ { 0.4118, 1.3161, 1.6493, 2.1930, 1.2830, - 0.2742, 2.0372, 7.7205, 29.9680, 84.9383, - 0.2186, 0.9861, 1.8540, 2.3258, 1.4685, - 0.1182, 1.2300, 5.4177, 25.7602, 80.8542}, - /* 28*/ { 0.3860, 1.1765, 1.5451, 2.0730, 1.3814, - 0.2478, 1.7660, 6.3107, 25.2204, 74.3146, - 0.2313, 1.0657, 1.8229, 2.2609, 1.1883, - 0.1210, 1.2691, 5.6870, 27.0917, 83.0285}, - /* 29*/ { 0.4314, 1.3208, 1.5236, 1.4671, 0.8562, - 0.2694, 1.9223, 7.3474, 28.9892, 90.6246, - 0.3501, 1.6558, 1.9582, 0.2134, 1.4109, - 0.1867, 1.9917, 11.3396, 53.2619, 63.2520}, - /* 30*/ { 0.4288, 1.2646, 1.4472, 1.8294, 1.0934, - 0.2593, 1.7998, 6.7500, 25.5860, 73.5284, - 0.1780, 0.8096, 1.6744, 1.9499, 1.4495, - 0.0876, 0.8650, 3.8612, 18.8726, 64.7016}, - /* 31*/ { 0.4818, 1.4032, 1.6561, 2.4605, 1.1054, - 0.2825, 1.9785, 8.7546, 32.5238, 98.5523, - 0.2135, 0.9768, 1.6669, 2.5662, 1.6790, - 0.1020, 1.0219, 4.6275, 22.8742, 80.1535}, - /* 32*/ { 0.4655, 1.3014, 1.6088, 2.6998, 1.3003, - 0.2647, 1.7926, 7.6071, 26.5541, 77.5238, - 0.2135, 0.9761, 1.6555, 2.8938, 1.6356, - 0.0989, 0.9845, 4.5527, 21.5563, 70.3903}, - /* 33*/ { 0.4517, 1.2229, 1.5852, 2.7958, 1.2638, - 0.2493, 1.6436, 6.8154, 22.3681, 62.0390, - 0.2059, 0.9518, 1.6372, 3.0490, 1.4756, - 0.0926, 0.9182, 4.3291, 19.2996, 58.9329}, - /* 34*/ { 0.4477, 1.1678, 1.5843, 2.8087, 1.1956, - 0.2405, 1.5442, 6.3231, 19.4610, 52.0233, - 0.1574, 0.7614, 1.4834, 3.0016, 1.7978, - 0.0686, 0.6808, 3.1163, 14.3458, 44.0455}, - /* 35*/ { 0.4798, 1.1948, 1.8695, 2.6953, 0.8203, - 0.2504, 1.5963, 6.9653, 19.8492, 50.3233, - 0.1899, 0.8983, 1.6358, 3.1845, 1.1518, - 0.0810, 0.7957, 3.9054, 15.7701, 45.6124}, - /* 36*/ { 0.4546, 1.0993, 1.7696, 2.7068, 0.8672, - 0.2309, 1.4279, 5.9449, 16.6752, 42.2243, - 0.1742, 0.8447, 1.5944, 3.1507, 1.1338, - 0.0723, 0.7123, 3.5192, 13.7724, 39.1148}, - /* 37*/ { 1.0160, 2.8528, 3.5466, -7.7804, 12.1148, - 0.4853, 5.0925, 25.7851, 130.4510, 138.6775, - 0.3781, 1.4904, 3.5753, 3.0031, 3.3272, - 0.1557, 1.5347, 9.9947, 51.4251, 185.9828}, - /* 38*/ { 0.6703, 1.4926, 3.3368, 4.4600, 3.1501, - 0.3190, 2.2287, 10.3504, 52.3291, 151.2216, - 0.3723, 1.4598, 3.5124, 4.4612, 3.3031, - 0.1480, 1.4643, 9.2320, 49.8807, 148.0937}, - /* 39*/ { 0.6894, 1.5474, 3.2450, 4.2126, 2.9764, - 0.3189, 2.2904, 10.0062, 44.0771, 125.0120, - 0.3234, 1.2737, 3.2115, 4.0563, 3.7962, - 0.1244, 1.1948, 7.2756, 34.1430, 111.2079}, - /* 40*/ { 0.6719, 1.4684, 3.1668, 3.9557, 2.8920, - 0.3036, 2.1249, 8.9236, 36.8458, 108.2049, - 0.2997, 1.1879, 3.1075, 3.9740, 3.5769, - 0.1121, 1.0638, 6.3891, 28.7081, 97.4289}, - /* 41*/ { 0.6123, 1.2677, 3.0348, 3.3841, 2.3683, - 0.2709, 1.7683, 7.2489, 27.9465, 98.5624, - 0.1680, 0.9370, 2.7300, 3.8150, 3.0053, - 0.0597, 0.6524, 4.4317, 19.5540, 85.5011}, - /* 42*/ { 0.6773, 1.4798, 3.1788, 3.0824, 1.8384, - 0.2920, 2.0606, 8.1129, 30.5336, 100.0658, - 0.3069, 1.1714, 3.2293, 3.4254, 2.1224, - 0.1101, 1.0222, 5.9613, 25.1965, 93.5831}, - /* 43*/ { 0.7082, 1.6392, 3.1993, 3.4327, 1.8711, - 0.2976, 2.2106, 8.5246, 33.1456, 96.6377, - 0.2928, 1.1267, 3.1675, 3.6619, 2.5942, - 0.1020, 0.9481, 5.4713, 23.8153, 82.8991}, - /* 44*/ { 0.6735, 1.4934, 3.0966, 2.7254, 1.5597, - 0.2773, 1.9716, 7.3249, 26.6891, 90.5581, - 0.2604, 1.0442, 3.0761, 3.2175, 1.9448, - 0.0887, 0.8240, 4.8278, 19.8977, 80.4566}, - /* 45*/ { 0.6413, 1.3690, 2.9854, 2.6952, 1.5433, - 0.2580, 1.7721, 6.3854, 23.2549, 85.1517, - 0.2713, 1.0556, 3.1416, 3.0451, 1.7179, - 0.0907, 0.8324, 4.7702, 19.7862, 80.2540}, - /* 46*/ { 0.5904, 1.1775, 2.6519, 2.2875, 0.8689, - 0.2324, 1.5019, 5.1591, 15.5428, 46.8213, - 0.2003, 0.8779, 2.6135, 2.8594, 1.0258, - 0.0659, 0.6111, 3.5563, 12.7638, 44.4283}, - /* 47*/ { 0.6377, 1.3790, 2.8294, 2.3631, 1.4553, - 0.2466, 1.6974, 5.7656, 20.0943, 76.7372, - 0.2739, 1.0503, 3.1564, 2.7543, 1.4328, - 0.0881, 0.8028, 4.4451, 18.7011, 79.2633}, - /* 48*/ { 0.6364, 1.4247, 2.7802, 2.5973, 1.7886, - 0.2407, 1.6823, 5.6588, 20.7219, 69.1109, - 0.3072, 1.1303, 3.2046, 2.9329, 1.6560, - 0.0966, 0.8856, 4.6273, 20.6789, 73.4723}, - /* 49*/ { 0.6768, 1.6589, 2.7740, 3.1835, 2.1326, - 0.2522, 1.8545, 6.2936, 25.1457, 84.5448, - 0.3564, 1.3011, 3.2424, 3.4839, 2.0459, - 0.1091, 1.0452, 5.0900, 24.6578, 88.0513}, - /* 50*/ { 0.7224, 1.9610, 2.7161, 3.5603, 1.8972, - 0.2651, 2.0604, 7.3011, 27.5493, 81.3349, - 0.2966, 1.1157, 3.0973, 3.8156, 2.5281, - 0.0896, 0.8268, 4.2242, 20.6900, 71.3399}, - /* 51*/ { 0.7106, 1.9247, 2.6149, 3.8322, 1.8899, - 0.2562, 1.9646, 6.8852, 24.7648, 68.9168, - 0.2725, 1.0651, 2.9940, 4.0697, 2.5682, - 0.0809, 0.7488, 3.8710, 18.8800, 60.6499}, - /* 52*/ { 0.6947, 1.8690, 2.5356, 4.0013, 1.8955, - 0.2459, 1.8542, 6.4411, 22.1730, 59.2206, - 0.2422, 0.9692, 2.8114, 4.1509, 2.8161, - 0.0708, 0.6472, 3.3609, 16.0752, 50.1724}, - /* 53*/ { 0.7047, 1.9484, 2.5940, 4.1526, 1.5057, - 0.2455, 1.8638, 6.7639, 21.8007, 56.4395, - 0.2617, 1.0325, 2.8097, 4.4809, 2.3190, - 0.0749, 0.6914, 3.4634, 16.3603, 48.2522}, - /* 54*/ { 0.6737, 1.7908, 2.4129, 4.2100, 1.7058, - 0.2305, 1.6890, 5.8218, 18.3928, 47.2496, - 0.2334, 0.9496, 2.6381, 4.4680, 2.5020, - 0.0655, 0.6050, 3.0389, 14.0809, 41.0005}, - /* 55*/ { 1.2704, 3.8018, 5.6618, 0.9205, 4.8105, - 0.4356, 4.2058, 23.4342, 136.7780, 171.7561, - 0.5713, 2.4866, 4.9795, 4.0198, 4.4403, - 0.1626, 1.8213, 11.1049, 49.0568, 202.9987}, - /* 56*/ { 0.9049, 2.6076, 4.8498, 5.1603, 4.7388, - 0.3066, 2.4363, 12.1821, 54.6135, 161.9978, - 0.5229, 2.2874, 4.7243, 5.0807, 5.6389, - 0.1434, 1.6019, 9.4511, 42.7685, 148.4969}, - /* 57*/ { 0.8405, 2.3863, 4.6139, 5.1514, 4.7949, - 0.2791, 2.1410, 10.3400, 41.9148, 132.0204, - 0.5461, 2.3856, 5.0653, 5.7601, 4.0463, - 0.1479, 1.6552, 10.0059, 47.3245, 145.8464}, - /* 58*/ { 0.8551, 2.3915, 4.5772, 5.0278, 4.5118, - 0.2805, 2.1200, 10.1808, 42.0633, 130.9893, - 0.2227, 1.0760, 2.9482, 5.8496, 7.1834, - 0.0571, 0.5946, 3.2022, 16.4253, 95.7030}, - /* 59*/ { 0.9096, 2.5313, 4.5266, 4.6376, 4.3690, - 0.2939, 2.2471, 10.8266, 48.8842, 147.6020, - 0.5237, 2.2913, 4.6161, 4.7233, 4.8173, - 0.1360, 1.5068, 8.8213, 41.9536, 141.2424}, - /* 60*/ { 0.8807, 2.4183, 4.4448, 4.6858, 4.1725, - 0.2802, 2.0836, 10.0357, 47.4506, 146.9976, - 0.5368, 2.3301, 4.6058, 4.6621, 4.4622, - 0.1378, 1.5140, 8.8719, 43.5967, 141.8065}, - /* 61*/ { 0.9471, 2.5463, 4.3523, 4.4789, 3.9080, - 0.2977, 2.2276, 10.5762, 49.3619, 145.3580, - 0.5232, 2.2627, 4.4552, 4.4787, 4.5073, - 0.1317, 1.4336, 8.3087, 40.6010, 135.9196}, - /* 62*/ { 0.9699, 2.5837, 4.2778, 4.4575, 3.5985, - 0.3003, 2.2447, 10.6487, 50.7994, 146.4179, - 0.5162, 2.2302, 4.3449, 4.3598, 4.4292, - 0.1279, 1.3811, 7.9629, 39.1213, 132.7846}, - /* 63*/ { 0.8694, 2.2413, 3.9196, 3.9694, 4.5498, - 0.2653, 1.8590, 8.3998, 36.7397, 125.7089, - 0.5272, 2.2844, 4.3361, 4.3178, 4.0908, - 0.1285, 1.3943, 8.1081, 40.9631, 134.1233}, - /* 64*/ { 0.9673, 2.4702, 4.1148, 4.4972, 3.2099, - 0.2909, 2.1014, 9.7067, 43.4270, 125.9474, - 0.9664, 3.4052, 5.0803, 1.4991, 4.2528, - 0.2641, 2.6586, 16.2213, 80.2060, 92.5359}, - /* 65*/ { 0.9325, 2.3673, 3.8791, 3.9674, 3.7996, - 0.2761, 1.9511, 8.9296, 41.5937, 131.0122, - 0.5110, 2.1570, 4.0308, 3.9936, 4.2466, - 0.1210, 1.2704, 7.1368, 35.0354, 123.5062}, - /* 66*/ { 0.9505, 2.3705, 3.8218, 4.0471, 3.4451, - 0.2773, 1.9469, 8.8862, 43.0938, 133.1396, - 0.4974, 2.1097, 3.8906, 3.8100, 4.3084, - 0.1157, 1.2108, 6.7377, 32.4150, 116.9225}, - /* 67*/ { 0.9248, 2.2428, 3.6182, 3.7910, 3.7912, - 0.2660, 1.8183, 7.9655, 33.1129, 101.8139, - 0.4679, 1.9693, 3.7191, 3.9632, 4.2432, - 0.1069, 1.0994, 5.9769, 27.1491, 96.3119}, - /* 68*/ { 1.0373, 2.4824, 3.6558, 3.8925, 3.0056, - 0.2944, 2.0797, 9.4156, 45.8056, 132.7720, - 0.5034, 2.1088, 3.8232, 3.7299, 3.8963, - 0.1141, 1.1769, 6.6087, 33.4332, 116.4913}, - /* 69*/ { 1.0075, 2.3787, 3.5440, 3.6932, 3.1759, - 0.2816, 1.9486, 8.7162, 41.8420, 125.0320, - 0.4839, 2.0262, 3.6851, 3.5874, 4.0037, - 0.1081, 1.1012, 6.1114, 30.3728, 110.5988}, - /* 70*/ { 1.0347, 2.3911, 3.4619, 3.6556, 3.0052, - 0.2855, 1.9679, 8.7619, 42.3304, 125.6499, - 0.5221, 2.1695, 3.7567, 3.6685, 3.4274, - 0.1148, 1.1860, 6.7520, 35.6807, 118.0692}, - /* 71*/ { 0.9927, 2.2436, 3.3554, 3.7813, 3.0994, - 0.2701, 1.8073, 7.8112, 34.4849, 103.3526, - 0.4680, 1.9466, 3.5428, 3.8490, 3.6594, - 0.1015, 1.0195, 5.6058, 27.4899, 95.2846}, - /* 72*/ { 1.0295, 2.2911, 3.4110, 3.9497, 2.4925, - 0.2761, 1.8625, 8.0961, 34.2712, 98.5295, - 0.4048, 1.7370, 3.3399, 3.9448, 3.7293, - 0.0868, 0.8585, 4.6378, 21.6900, 80.2408}, - /* 73*/ { 1.0190, 2.2291, 3.4097, 3.9252, 2.2679, - 0.2694, 1.7962, 7.6944, 31.0942, 91.1089, - 0.3835, 1.6747, 3.2986, 4.0462, 3.4303, - 0.0810, 0.8020, 4.3545, 19.9644, 73.6337}, - /* 74*/ { 0.9853, 2.1167, 3.3570, 3.7981, 2.2798, - 0.2569, 1.6745, 7.0098, 26.9234, 81.3910, - 0.3661, 1.6191, 3.2455, 4.0856, 3.2064, - 0.0761, 0.7543, 4.0952, 18.2886, 68.0967}, - /* 75*/ { 0.9914, 2.0858, 3.4531, 3.8812, 1.8526, - 0.2548, 1.6518, 6.8845, 26.7234, 81.7215, - 0.3933, 1.6973, 3.4202, 4.1274, 2.6158, - 0.0806, 0.7972, 4.4237, 19.5692, 68.7477}, - /* 76*/ { 0.9813, 2.0322, 3.3665, 3.6235, 1.9741, - 0.2487, 1.5973, 6.4737, 23.2817, 70.9254, - 0.3854, 1.6555, 3.4129, 4.1111, 2.4106, - 0.0787, 0.7638, 4.2441, 18.3700, 65.1071}, - /* 77*/ { 1.0194, 2.0645, 3.4425, 3.4914, 1.6976, - 0.2554, 1.6475, 6.5966, 23.2269, 70.0272, - 0.3510, 1.5620, 3.2946, 4.0615, 2.4382, - 0.0706, 0.6904, 3.8266, 16.0812, 58.7638}, - /* 78*/ { 0.9148, 1.8096, 3.2134, 3.2953, 1.5754, - 0.2263, 1.3813, 5.3243, 17.5987, 60.0171, - 0.3083, 1.4158, 2.9662, 3.9349, 2.1709, - 0.0609, 0.5993, 3.1921, 12.5285, 49.7675}, - /* 79*/ { 0.9674, 1.8916, 3.3993, 3.0524, 1.2607, - 0.2358, 1.4712, 5.6758, 18.7119, 61.5286, - 0.3055, 1.3945, 2.9617, 3.8990, 2.0026, - 0.0596, 0.5827, 3.1035, 11.9693, 47.9106}, - /* 80*/ { 1.0033, 1.9469, 3.4396, 3.1548, 1.4180, - 0.2413, 1.5298, 5.8009, 19.4520, 60.5753, - 0.3593, 1.5736, 3.5237, 3.8109, 1.6953, - 0.0694, 0.6758, 3.8457, 15.6203, 56.6614}, - /* 81*/ { 1.0689, 2.1038, 3.6039, 3.4927, 1.8283, - 0.2540, 1.6715, 6.3509, 23.1531, 78.7099, - 0.3511, 1.5489, 3.5676, 4.0900, 2.5251, - 0.0672, 0.6522, 3.7420, 15.9791, 65.1354}, - /* 82*/ { 1.0891, 2.1867, 3.6160, 3.8031, 1.8994, - 0.2552, 1.7174, 6.5131, 23.9170, 74.7039, - 0.3540, 1.5453, 3.5975, 4.3152, 2.7743, - 0.0668, 0.6465, 3.6968, 16.2056, 61.4909}, - /* 83*/ { 1.1007, 2.2306, 3.5689, 4.1549, 2.0382, - 0.2546, 1.7351, 6.4948, 23.6464, 70.3780, - 0.3530, 1.5258, 3.5815, 4.5532, 3.0714, - 0.0661, 0.6324, 3.5906, 15.9962, 57.5760}, - /* 84*/ { 1.1568, 2.4353, 3.6459, 4.4064, 1.7179, - 0.2648, 1.8786, 7.1749, 25.1766, 69.2821, - 0.3673, 1.5772, 3.7079, 4.8582, 2.8440, - 0.0678, 0.6527, 3.7396, 17.0668, 55.9789}, - /* 85*/ { 1.0909, 2.1976, 3.3831, 4.6700, 2.1277, - 0.2466, 1.6707, 6.0197, 20.7657, 57.2663, - 0.3547, 1.5206, 3.5621, 5.0184, 3.0075, - 0.0649, 0.6188, 3.4696, 15.6090, 49.4818}, - /* 86*/ { 1.0756, 2.1630, 3.3178, 4.8852, 2.0489, - 0.2402, 1.6169, 5.7644, 19.4568, 52.5009, - 0.4586, 1.7781, 3.9877, 5.7273, 1.5460, - 0.0831, 0.7840, 4.3599, 20.0128, 62.1535}, - /* 87*/ { 1.4282, 3.5081, 5.6767, 4.1964, 3.8946, - 0.3183, 2.6889, 13.4816, 54.3866, 200.8321, - 0.8282, 2.9941, 5.6597, 4.9292, 4.2889, - 0.1515, 1.6163, 9.7752, 42.8480, 190.7366}, - /* 88*/ { 1.3127, 3.1243, 5.2988, 5.3891, 5.4133, - 0.2887, 2.2897, 10.8276, 43.5389, 145.6109, - 1.4129, 4.4269, 7.0460, -1.0573, 8.6430, - 0.2921, 3.1381, 19.6767, 102.0430, 113.9798}, - /* 89*/ { 1.3128, 3.1021, 5.3385, 5.9611, 4.7562, - 0.2861, 2.2509, 10.5287, 41.7796, 128.2973, - 0.7169, 2.5710, 5.1791, 6.3484, 5.6474, - 0.1263, 1.2900, 7.3686, 32.4490, 118.0558}, - /* 90*/ { 1.2553, 2.9178, 5.0862, 6.1206, 4.7122, - 0.2701, 2.0636, 9.3051, 34.5977, 107.9200, - 0.6958, 2.4936, 5.1269, 6.6988, 5.0799, - 0.1211, 1.2247, 6.9398, 30.0991, 105.1960}, - /* 91*/ { 1.3218, 3.1444, 5.4371, 5.6444, 4.0107, - 0.2827, 2.2250, 10.2454, 41.1162, 124.4449, - 1.2502, 4.2284, 7.0489, 1.1390, 5.8222, - 0.2415, 2.6442, 16.3313, 73.5757, 91.9401}, - /* 92*/ { 1.3382, 3.2043, 5.4558, 5.4839, 3.6342, - 0.2838, 2.2452, 10.2519, 41.7251, 124.9023, - 0.6410, 2.2643, 4.8713, 5.9287, 5.3935, - 0.1097, 1.0644, 5.7907, 25.0261, 101.3899}, - /* 93*/ { 1.5193, 4.0053, 6.5327, -0.1402, 6.7489, - 0.3213, 2.8206, 14.8878, 68.9103, 81.7257, - 0.6938, 2.4652, 5.1227, 5.5965, 4.8543, - 0.1171, 1.1757, 6.4053, 27.5217, 103.0482}, - /* 94*/ { 1.3517, 3.2937, 5.3213, 4.6466, 3.5714, - 0.2813, 2.2418, 9.9952, 42.7939, 132.1739, - 0.6902, 2.4509, 5.1284, 5.0339, 4.8575, - 0.1153, 1.1545, 6.2291, 27.0741, 111.3150}, - /* 95*/ { 1.2135, 2.7962, 4.7545, 4.5731, 4.4786, - 0.2483, 1.8437, 7.5421, 29.3841, 112.4579, - 0.7577, 2.7264, 5.4184, 4.8198, 4.1013, - 0.1257, 1.3044, 7.1035, 32.4649, 118.8647}, - /* 96*/ { 1.2937, 3.1100, 5.0393, 4.7546, 3.5031, - 0.2638, 2.0341, 8.7101, 35.2992, 109.4972, - 0.7567, 2.7565, 5.4364, 5.1918, 3.5643, - 0.1239, 1.2979, 7.0798, 32.7871, 110.1512}, - /* 97*/ { 1.2915, 3.1023, 4.9309, 4.6009, 3.4661, - 0.2611, 2.0023, 8.4377, 34.1559, 105.8911, - 0.7492, 2.7267, 5.3521, 5.0369, 3.5321, - 0.1217, 1.2651, 6.8101, 31.6088, 106.4853}, - /* 98*/ { 1.2089, 2.7391, 4.3482, 4.0047, 4.6497, - 0.2421, 1.7487, 6.7262, 23.2153, 80.3108, - 0.8100, 3.0001, 5.4635, 4.1756, 3.5066, - 0.1310, 1.4038, 7.6057, 34.0186, 90.5226}, - }; + /* 1*/ {0.0349, 0.1201, 0.1970, 0.0573, 0.1195, 0.5347, 3.5867, 12.3471, 18.9525, 38.6269, + 0.0088, 0.0449, 0.1481, 0.2356, 0.0914, 0.1152, 1.0867, 4.9755, 16.5591, 43.2743}, + /* 2*/ {0.0317, 0.0838, 0.1526, 0.1334, 0.0164, 0.2507, 1.4751, 4.4938, 12.6646, 31.1653, + 0.0084, 0.0443, 0.1314, 0.1671, 0.0666, 0.0596, 0.5360, 2.4274, 7.7852, 20.3126}, + /* 3*/ {0.0750, 0.2249, 0.5548, 1.4954, 0.9354, 0.3864, 2.9383, 15.3829, 53.5545, 138.7337, + 0.0478, 0.2048, 0.5253, 1.5225, 0.9853, 0.2258, 2.1032, 12.9349, 50.7501, 136.6280}, + /* 4*/ {0.0780, 0.2210, 0.6740, 1.3867, 0.6925, 0.3131, 2.2381, 10.1517, 30.9061, 78.3273, + 0.0423, 0.1874, 0.6019, 1.4311, 0.7891, 0.1445, 1.4180, 8.1165, 27.9705, 74.8684}, + /* 5*/ {0.0909, 0.2551, 0.7738, 1.2136, 0.4606, 0.2995, 2.1155, 8.3816, 24.1292, 63.1314, + 0.0436, 0.1898, 0.6788, 1.3273, 0.5544, 0.1207, 1.1595, 6.2474, 21.0460, 59.3619}, + /* 6*/ {0.0893, 0.2563, 0.7570, 1.0487, 0.3575, 0.2465, 1.7100, 6.4094, 18.6113, 50.2523, + 0.0489, 0.2091, 0.7537, 1.1420, 0.3555, 0.1140, 1.0825, 5.4281, 17.8811, 51.1341}, + /* 7*/ {0.1022, 0.3219, 0.7982, 0.8197, 0.1715, 0.2451, 1.7481, 6.1925, 17.3894, 48.1431, + 0.0267, 0.1328, 0.5301, 1.1020, 0.4215, 0.0541, 0.5165, 2.8207, 10.6297, 34.3764}, + /* 8*/ {0.0974, 0.2921, 0.6910, 0.6990, 0.2039, 0.2067, 1.3815, 4.6943, 12.7105, 32.4726, + 0.0365, 0.1729, 0.5805, 0.8814, 0.3121, 0.0652, 0.6184, 2.9449, 9.6298, 28.2194}, + /* 9*/ {0.1083, 0.3175, 0.6487, 0.5846, 0.1421, 0.2057, 1.3439, 4.2788, 11.3932, 28.7881, + 0.0382, 0.1822, 0.5972, 0.7707, 0.2130, 0.0613, 0.5753, 2.6858, 8.8214, 25.6668}, + /* 10*/ {0.1269, 0.3535, 0.5582, 0.4674, 0.1460, 0.2200, 1.3779, 4.0203, 9.4934, 23.1278, + 0.0380, 0.1785, 0.5494, 0.6942, 0.1918, 0.0554, 0.5087, 2.2639, 7.3316, 21.6912}, + /* 11*/ {0.2142, 0.6853, 0.7692, 1.6589, 1.4482, 0.3334, 2.3446, 10.0830, 48.3037, 138.2700, + 0.1260, 0.6442, 0.8893, 1.8197, 1.2988, 0.1684, 1.7150, 8.8386, 50.8265, 147.2073}, + /* 12*/ {0.2314, 0.6866, 0.9677, 2.1882, 1.1339, 0.3278, 2.2720, 10.9241, 39.2898, 101.9748, + 0.1130, 0.5575, 0.9046, 2.1580, 1.4735, 0.1356, 1.3579, 6.9255, 32.3165, 92.1138}, + /* 13*/ {0.2390, 0.6573, 1.2011, 2.5586, 1.2312, 0.3138, 2.1063, 10.4163, 34.4552, 98.5344, + 0.1165, 0.5504, 1.0179, 2.6295, 1.5711, 0.1295, 1.2619, 6.8242, 28.4577, 88.4750}, + /* 14*/ {0.2519, 0.6372, 1.3795, 2.5082, 1.0500, 0.3075, 2.0174, 9.6746, 29.3744, 80.4732, + 0.0567, 0.3365, 0.8104, 2.4960, 2.1186, 0.0582, 0.6155, 3.2522, 16.7929, 57.6767}, + /* 15*/ {0.2548, 0.6106, 1.4541, 2.3204, 0.8477, 0.2908, 1.8740, 8.5176, 24.3434, 63.2996, + 0.1005, 0.4615, 1.0663, 2.5854, 1.2725, 0.0977, 0.9084, 4.9654, 18.5471, 54.3648}, + /* 16*/ {0.2497, 0.5628, 1.3899, 2.1865, 0.7715, 0.2681, 1.6711, 7.0267, 19.5377, 50.3888, + 0.0915, 0.4312, 1.0847, 2.4671, 1.0852, 0.0838, 0.7788, 4.3462, 15.5846, 44.6365}, + /* 17*/ {0.2443, 0.5397, 1.3919, 2.0197, 0.6621, 0.2468, 1.5242, 6.1537, 16.6687, 42.3086, + 0.0799, 0.3891, 1.0037, 2.3332, 1.0507, 0.0694, 0.6443, 3.5351, 12.5058, 35.8633}, + /* 18*/ {0.2385, 0.5017, 1.3428, 1.8899, 0.6079, 0.2289, 1.3694, 5.2561, 14.0928, 35.5361, + 0.1044, 0.4551, 1.4232, 2.1533, 0.4459, 0.0853, 0.7701, 4.4684, 14.5864, 41.2474}, + /* 19*/ {0.4115, 1.4031, 2.2784, 2.6742, 2.2162, 0.3703, 3.3874, 13.1029, 68.9592, 194.4329, + 0.2149, 0.8703, 2.4999, 2.3591, 3.0318, 0.1660, 1.6906, 8.7447, 46.7825, 165.6923}, + /* 20*/ {0.4054, 1.3880, 2.1602, 3.7532, 2.2063, 0.3499, 3.0991, 11.9608, 53.9353, 142.3892, + 0.2355, 0.9916, 2.3959, 3.7252, 2.5647, 0.1742, 1.8329, 8.8407, 47.4583, 134.9613}, + /* 21*/ {0.3787, 1.2181, 2.0594, 3.2618, 2.3870, 0.3133, 2.5856, 9.5813, 41.7688, 116.7282, + 0.4636, 2.0802, 2.9003, 1.4193, 2.4323, 0.3682, 4.0312, 22.6493, 71.8200, 103.3691}, + /* 22*/ {0.3825, 1.2598, 2.0008, 3.0617, 2.0694, 0.3040, 2.4863, 9.2783, 39.0751, 109.4583, + 0.2123, 0.8960, 2.1765, 3.0436, 2.4439, 0.1399, 1.4568, 6.7534, 33.1168, 101.8238}, + /* 23*/ {0.3876, 1.2750, 1.9109, 2.8314, 1.8979, 0.2967, 2.3780, 8.7981, 35.9528, 101.7201, + 0.2369, 1.0774, 2.1894, 3.0825, 1.7190, 0.1505, 1.6392, 7.5691, 36.8741, 107.8517}, + /* 24*/ {0.4046, 1.3696, 1.8941, 2.0800, 1.2196, 0.2986, 2.3958, 9.1406, 37.4701, 113.7121, + 0.1970, 0.8228, 2.0200, 2.1717, 1.7516, 0.1197, 1.1985, 5.4097, 25.2361, 94.4290}, + /* 25*/ {0.3796, 1.2094, 1.7815, 2.5420, 1.5937, 0.2699, 2.0455, 7.4726, 31.0604, 91.5622, + 0.1943, 0.8190, 1.9296, 2.4968, 2.0625, 0.1135, 1.1313, 5.0341, 24.1798, 80.5598}, + /* 26*/ {0.3946, 1.2725, 1.7031, 2.3140, 1.4795, 0.2717, 2.0443, 7.6007, 29.9714, 86.2265, + 0.1929, 0.8239, 1.8689, 2.3694, 1.9060, 0.1087, 1.0806, 4.7637, 22.8500, 76.7309}, + /* 27*/ {0.4118, 1.3161, 1.6493, 2.1930, 1.2830, 0.2742, 2.0372, 7.7205, 29.9680, 84.9383, + 0.2186, 0.9861, 1.8540, 2.3258, 1.4685, 0.1182, 1.2300, 5.4177, 25.7602, 80.8542}, + /* 28*/ {0.3860, 1.1765, 1.5451, 2.0730, 1.3814, 0.2478, 1.7660, 6.3107, 25.2204, 74.3146, + 0.2313, 1.0657, 1.8229, 2.2609, 1.1883, 0.1210, 1.2691, 5.6870, 27.0917, 83.0285}, + /* 29*/ {0.4314, 1.3208, 1.5236, 1.4671, 0.8562, 0.2694, 1.9223, 7.3474, 28.9892, 90.6246, + 0.3501, 1.6558, 1.9582, 0.2134, 1.4109, 0.1867, 1.9917, 11.3396, 53.2619, 63.2520}, + /* 30*/ {0.4288, 1.2646, 1.4472, 1.8294, 1.0934, 0.2593, 1.7998, 6.7500, 25.5860, 73.5284, + 0.1780, 0.8096, 1.6744, 1.9499, 1.4495, 0.0876, 0.8650, 3.8612, 18.8726, 64.7016}, + /* 31*/ {0.4818, 1.4032, 1.6561, 2.4605, 1.1054, 0.2825, 1.9785, 8.7546, 32.5238, 98.5523, + 0.2135, 0.9768, 1.6669, 2.5662, 1.6790, 0.1020, 1.0219, 4.6275, 22.8742, 80.1535}, + /* 32*/ {0.4655, 1.3014, 1.6088, 2.6998, 1.3003, 0.2647, 1.7926, 7.6071, 26.5541, 77.5238, + 0.2135, 0.9761, 1.6555, 2.8938, 1.6356, 0.0989, 0.9845, 4.5527, 21.5563, 70.3903}, + /* 33*/ {0.4517, 1.2229, 1.5852, 2.7958, 1.2638, 0.2493, 1.6436, 6.8154, 22.3681, 62.0390, + 0.2059, 0.9518, 1.6372, 3.0490, 1.4756, 0.0926, 0.9182, 4.3291, 19.2996, 58.9329}, + /* 34*/ {0.4477, 1.1678, 1.5843, 2.8087, 1.1956, 0.2405, 1.5442, 6.3231, 19.4610, 52.0233, + 0.1574, 0.7614, 1.4834, 3.0016, 1.7978, 0.0686, 0.6808, 3.1163, 14.3458, 44.0455}, + /* 35*/ {0.4798, 1.1948, 1.8695, 2.6953, 0.8203, 0.2504, 1.5963, 6.9653, 19.8492, 50.3233, + 0.1899, 0.8983, 1.6358, 3.1845, 1.1518, 0.0810, 0.7957, 3.9054, 15.7701, 45.6124}, + /* 36*/ {0.4546, 1.0993, 1.7696, 2.7068, 0.8672, 0.2309, 1.4279, 5.9449, 16.6752, 42.2243, + 0.1742, 0.8447, 1.5944, 3.1507, 1.1338, 0.0723, 0.7123, 3.5192, 13.7724, 39.1148}, + /* 37*/ {1.0160, 2.8528, 3.5466, -7.7804, 12.1148, 0.4853, 5.0925, 25.7851, 130.4510, 138.6775, + 0.3781, 1.4904, 3.5753, 3.0031, 3.3272, 0.1557, 1.5347, 9.9947, 51.4251, 185.9828}, + /* 38*/ {0.6703, 1.4926, 3.3368, 4.4600, 3.1501, 0.3190, 2.2287, 10.3504, 52.3291, 151.2216, + 0.3723, 1.4598, 3.5124, 4.4612, 3.3031, 0.1480, 1.4643, 9.2320, 49.8807, 148.0937}, + /* 39*/ {0.6894, 1.5474, 3.2450, 4.2126, 2.9764, 0.3189, 2.2904, 10.0062, 44.0771, 125.0120, + 0.3234, 1.2737, 3.2115, 4.0563, 3.7962, 0.1244, 1.1948, 7.2756, 34.1430, 111.2079}, + /* 40*/ {0.6719, 1.4684, 3.1668, 3.9557, 2.8920, 0.3036, 2.1249, 8.9236, 36.8458, 108.2049, + 0.2997, 1.1879, 3.1075, 3.9740, 3.5769, 0.1121, 1.0638, 6.3891, 28.7081, 97.4289}, + /* 41*/ {0.6123, 1.2677, 3.0348, 3.3841, 2.3683, 0.2709, 1.7683, 7.2489, 27.9465, 98.5624, + 0.1680, 0.9370, 2.7300, 3.8150, 3.0053, 0.0597, 0.6524, 4.4317, 19.5540, 85.5011}, + /* 42*/ {0.6773, 1.4798, 3.1788, 3.0824, 1.8384, 0.2920, 2.0606, 8.1129, 30.5336, 100.0658, + 0.3069, 1.1714, 3.2293, 3.4254, 2.1224, 0.1101, 1.0222, 5.9613, 25.1965, 93.5831}, + /* 43*/ {0.7082, 1.6392, 3.1993, 3.4327, 1.8711, 0.2976, 2.2106, 8.5246, 33.1456, 96.6377, + 0.2928, 1.1267, 3.1675, 3.6619, 2.5942, 0.1020, 0.9481, 5.4713, 23.8153, 82.8991}, + /* 44*/ {0.6735, 1.4934, 3.0966, 2.7254, 1.5597, 0.2773, 1.9716, 7.3249, 26.6891, 90.5581, + 0.2604, 1.0442, 3.0761, 3.2175, 1.9448, 0.0887, 0.8240, 4.8278, 19.8977, 80.4566}, + /* 45*/ {0.6413, 1.3690, 2.9854, 2.6952, 1.5433, 0.2580, 1.7721, 6.3854, 23.2549, 85.1517, + 0.2713, 1.0556, 3.1416, 3.0451, 1.7179, 0.0907, 0.8324, 4.7702, 19.7862, 80.2540}, + /* 46*/ {0.5904, 1.1775, 2.6519, 2.2875, 0.8689, 0.2324, 1.5019, 5.1591, 15.5428, 46.8213, + 0.2003, 0.8779, 2.6135, 2.8594, 1.0258, 0.0659, 0.6111, 3.5563, 12.7638, 44.4283}, + /* 47*/ {0.6377, 1.3790, 2.8294, 2.3631, 1.4553, 0.2466, 1.6974, 5.7656, 20.0943, 76.7372, + 0.2739, 1.0503, 3.1564, 2.7543, 1.4328, 0.0881, 0.8028, 4.4451, 18.7011, 79.2633}, + /* 48*/ {0.6364, 1.4247, 2.7802, 2.5973, 1.7886, 0.2407, 1.6823, 5.6588, 20.7219, 69.1109, + 0.3072, 1.1303, 3.2046, 2.9329, 1.6560, 0.0966, 0.8856, 4.6273, 20.6789, 73.4723}, + /* 49*/ {0.6768, 1.6589, 2.7740, 3.1835, 2.1326, 0.2522, 1.8545, 6.2936, 25.1457, 84.5448, + 0.3564, 1.3011, 3.2424, 3.4839, 2.0459, 0.1091, 1.0452, 5.0900, 24.6578, 88.0513}, + /* 50*/ {0.7224, 1.9610, 2.7161, 3.5603, 1.8972, 0.2651, 2.0604, 7.3011, 27.5493, 81.3349, + 0.2966, 1.1157, 3.0973, 3.8156, 2.5281, 0.0896, 0.8268, 4.2242, 20.6900, 71.3399}, + /* 51*/ {0.7106, 1.9247, 2.6149, 3.8322, 1.8899, 0.2562, 1.9646, 6.8852, 24.7648, 68.9168, + 0.2725, 1.0651, 2.9940, 4.0697, 2.5682, 0.0809, 0.7488, 3.8710, 18.8800, 60.6499}, + /* 52*/ {0.6947, 1.8690, 2.5356, 4.0013, 1.8955, 0.2459, 1.8542, 6.4411, 22.1730, 59.2206, + 0.2422, 0.9692, 2.8114, 4.1509, 2.8161, 0.0708, 0.6472, 3.3609, 16.0752, 50.1724}, + /* 53*/ {0.7047, 1.9484, 2.5940, 4.1526, 1.5057, 0.2455, 1.8638, 6.7639, 21.8007, 56.4395, + 0.2617, 1.0325, 2.8097, 4.4809, 2.3190, 0.0749, 0.6914, 3.4634, 16.3603, 48.2522}, + /* 54*/ {0.6737, 1.7908, 2.4129, 4.2100, 1.7058, 0.2305, 1.6890, 5.8218, 18.3928, 47.2496, + 0.2334, 0.9496, 2.6381, 4.4680, 2.5020, 0.0655, 0.6050, 3.0389, 14.0809, 41.0005}, + /* 55*/ {1.2704, 3.8018, 5.6618, 0.9205, 4.8105, 0.4356, 4.2058, 23.4342, 136.7780, 171.7561, + 0.5713, 2.4866, 4.9795, 4.0198, 4.4403, 0.1626, 1.8213, 11.1049, 49.0568, 202.9987}, + /* 56*/ {0.9049, 2.6076, 4.8498, 5.1603, 4.7388, 0.3066, 2.4363, 12.1821, 54.6135, 161.9978, + 0.5229, 2.2874, 4.7243, 5.0807, 5.6389, 0.1434, 1.6019, 9.4511, 42.7685, 148.4969}, + /* 57*/ {0.8405, 2.3863, 4.6139, 5.1514, 4.7949, 0.2791, 2.1410, 10.3400, 41.9148, 132.0204, + 0.5461, 2.3856, 5.0653, 5.7601, 4.0463, 0.1479, 1.6552, 10.0059, 47.3245, 145.8464}, + /* 58*/ {0.8551, 2.3915, 4.5772, 5.0278, 4.5118, 0.2805, 2.1200, 10.1808, 42.0633, 130.9893, + 0.2227, 1.0760, 2.9482, 5.8496, 7.1834, 0.0571, 0.5946, 3.2022, 16.4253, 95.7030}, + /* 59*/ {0.9096, 2.5313, 4.5266, 4.6376, 4.3690, 0.2939, 2.2471, 10.8266, 48.8842, 147.6020, + 0.5237, 2.2913, 4.6161, 4.7233, 4.8173, 0.1360, 1.5068, 8.8213, 41.9536, 141.2424}, + /* 60*/ {0.8807, 2.4183, 4.4448, 4.6858, 4.1725, 0.2802, 2.0836, 10.0357, 47.4506, 146.9976, + 0.5368, 2.3301, 4.6058, 4.6621, 4.4622, 0.1378, 1.5140, 8.8719, 43.5967, 141.8065}, + /* 61*/ {0.9471, 2.5463, 4.3523, 4.4789, 3.9080, 0.2977, 2.2276, 10.5762, 49.3619, 145.3580, + 0.5232, 2.2627, 4.4552, 4.4787, 4.5073, 0.1317, 1.4336, 8.3087, 40.6010, 135.9196}, + /* 62*/ {0.9699, 2.5837, 4.2778, 4.4575, 3.5985, 0.3003, 2.2447, 10.6487, 50.7994, 146.4179, + 0.5162, 2.2302, 4.3449, 4.3598, 4.4292, 0.1279, 1.3811, 7.9629, 39.1213, 132.7846}, + /* 63*/ {0.8694, 2.2413, 3.9196, 3.9694, 4.5498, 0.2653, 1.8590, 8.3998, 36.7397, 125.7089, + 0.5272, 2.2844, 4.3361, 4.3178, 4.0908, 0.1285, 1.3943, 8.1081, 40.9631, 134.1233}, + /* 64*/ {0.9673, 2.4702, 4.1148, 4.4972, 3.2099, 0.2909, 2.1014, 9.7067, 43.4270, 125.9474, + 0.9664, 3.4052, 5.0803, 1.4991, 4.2528, 0.2641, 2.6586, 16.2213, 80.2060, 92.5359}, + /* 65*/ {0.9325, 2.3673, 3.8791, 3.9674, 3.7996, 0.2761, 1.9511, 8.9296, 41.5937, 131.0122, + 0.5110, 2.1570, 4.0308, 3.9936, 4.2466, 0.1210, 1.2704, 7.1368, 35.0354, 123.5062}, + /* 66*/ {0.9505, 2.3705, 3.8218, 4.0471, 3.4451, 0.2773, 1.9469, 8.8862, 43.0938, 133.1396, + 0.4974, 2.1097, 3.8906, 3.8100, 4.3084, 0.1157, 1.2108, 6.7377, 32.4150, 116.9225}, + /* 67*/ {0.9248, 2.2428, 3.6182, 3.7910, 3.7912, 0.2660, 1.8183, 7.9655, 33.1129, 101.8139, + 0.4679, 1.9693, 3.7191, 3.9632, 4.2432, 0.1069, 1.0994, 5.9769, 27.1491, 96.3119}, + /* 68*/ {1.0373, 2.4824, 3.6558, 3.8925, 3.0056, 0.2944, 2.0797, 9.4156, 45.8056, 132.7720, + 0.5034, 2.1088, 3.8232, 3.7299, 3.8963, 0.1141, 1.1769, 6.6087, 33.4332, 116.4913}, + /* 69*/ {1.0075, 2.3787, 3.5440, 3.6932, 3.1759, 0.2816, 1.9486, 8.7162, 41.8420, 125.0320, + 0.4839, 2.0262, 3.6851, 3.5874, 4.0037, 0.1081, 1.1012, 6.1114, 30.3728, 110.5988}, + /* 70*/ {1.0347, 2.3911, 3.4619, 3.6556, 3.0052, 0.2855, 1.9679, 8.7619, 42.3304, 125.6499, + 0.5221, 2.1695, 3.7567, 3.6685, 3.4274, 0.1148, 1.1860, 6.7520, 35.6807, 118.0692}, + /* 71*/ {0.9927, 2.2436, 3.3554, 3.7813, 3.0994, 0.2701, 1.8073, 7.8112, 34.4849, 103.3526, + 0.4680, 1.9466, 3.5428, 3.8490, 3.6594, 0.1015, 1.0195, 5.6058, 27.4899, 95.2846}, + /* 72*/ {1.0295, 2.2911, 3.4110, 3.9497, 2.4925, 0.2761, 1.8625, 8.0961, 34.2712, 98.5295, + 0.4048, 1.7370, 3.3399, 3.9448, 3.7293, 0.0868, 0.8585, 4.6378, 21.6900, 80.2408}, + /* 73*/ {1.0190, 2.2291, 3.4097, 3.9252, 2.2679, 0.2694, 1.7962, 7.6944, 31.0942, 91.1089, + 0.3835, 1.6747, 3.2986, 4.0462, 3.4303, 0.0810, 0.8020, 4.3545, 19.9644, 73.6337}, + /* 74*/ {0.9853, 2.1167, 3.3570, 3.7981, 2.2798, 0.2569, 1.6745, 7.0098, 26.9234, 81.3910, + 0.3661, 1.6191, 3.2455, 4.0856, 3.2064, 0.0761, 0.7543, 4.0952, 18.2886, 68.0967}, + /* 75*/ {0.9914, 2.0858, 3.4531, 3.8812, 1.8526, 0.2548, 1.6518, 6.8845, 26.7234, 81.7215, + 0.3933, 1.6973, 3.4202, 4.1274, 2.6158, 0.0806, 0.7972, 4.4237, 19.5692, 68.7477}, + /* 76*/ {0.9813, 2.0322, 3.3665, 3.6235, 1.9741, 0.2487, 1.5973, 6.4737, 23.2817, 70.9254, + 0.3854, 1.6555, 3.4129, 4.1111, 2.4106, 0.0787, 0.7638, 4.2441, 18.3700, 65.1071}, + /* 77*/ {1.0194, 2.0645, 3.4425, 3.4914, 1.6976, 0.2554, 1.6475, 6.5966, 23.2269, 70.0272, + 0.3510, 1.5620, 3.2946, 4.0615, 2.4382, 0.0706, 0.6904, 3.8266, 16.0812, 58.7638}, + /* 78*/ {0.9148, 1.8096, 3.2134, 3.2953, 1.5754, 0.2263, 1.3813, 5.3243, 17.5987, 60.0171, + 0.3083, 1.4158, 2.9662, 3.9349, 2.1709, 0.0609, 0.5993, 3.1921, 12.5285, 49.7675}, + /* 79*/ {0.9674, 1.8916, 3.3993, 3.0524, 1.2607, 0.2358, 1.4712, 5.6758, 18.7119, 61.5286, + 0.3055, 1.3945, 2.9617, 3.8990, 2.0026, 0.0596, 0.5827, 3.1035, 11.9693, 47.9106}, + /* 80*/ {1.0033, 1.9469, 3.4396, 3.1548, 1.4180, 0.2413, 1.5298, 5.8009, 19.4520, 60.5753, + 0.3593, 1.5736, 3.5237, 3.8109, 1.6953, 0.0694, 0.6758, 3.8457, 15.6203, 56.6614}, + /* 81*/ {1.0689, 2.1038, 3.6039, 3.4927, 1.8283, 0.2540, 1.6715, 6.3509, 23.1531, 78.7099, + 0.3511, 1.5489, 3.5676, 4.0900, 2.5251, 0.0672, 0.6522, 3.7420, 15.9791, 65.1354}, + /* 82*/ {1.0891, 2.1867, 3.6160, 3.8031, 1.8994, 0.2552, 1.7174, 6.5131, 23.9170, 74.7039, + 0.3540, 1.5453, 3.5975, 4.3152, 2.7743, 0.0668, 0.6465, 3.6968, 16.2056, 61.4909}, + /* 83*/ {1.1007, 2.2306, 3.5689, 4.1549, 2.0382, 0.2546, 1.7351, 6.4948, 23.6464, 70.3780, + 0.3530, 1.5258, 3.5815, 4.5532, 3.0714, 0.0661, 0.6324, 3.5906, 15.9962, 57.5760}, + /* 84*/ {1.1568, 2.4353, 3.6459, 4.4064, 1.7179, 0.2648, 1.8786, 7.1749, 25.1766, 69.2821, + 0.3673, 1.5772, 3.7079, 4.8582, 2.8440, 0.0678, 0.6527, 3.7396, 17.0668, 55.9789}, + /* 85*/ {1.0909, 2.1976, 3.3831, 4.6700, 2.1277, 0.2466, 1.6707, 6.0197, 20.7657, 57.2663, + 0.3547, 1.5206, 3.5621, 5.0184, 3.0075, 0.0649, 0.6188, 3.4696, 15.6090, 49.4818}, + /* 86*/ {1.0756, 2.1630, 3.3178, 4.8852, 2.0489, 0.2402, 1.6169, 5.7644, 19.4568, 52.5009, + 0.4586, 1.7781, 3.9877, 5.7273, 1.5460, 0.0831, 0.7840, 4.3599, 20.0128, 62.1535}, + /* 87*/ {1.4282, 3.5081, 5.6767, 4.1964, 3.8946, 0.3183, 2.6889, 13.4816, 54.3866, 200.8321, + 0.8282, 2.9941, 5.6597, 4.9292, 4.2889, 0.1515, 1.6163, 9.7752, 42.8480, 190.7366}, + /* 88*/ {1.3127, 3.1243, 5.2988, 5.3891, 5.4133, 0.2887, 2.2897, 10.8276, 43.5389, 145.6109, + 1.4129, 4.4269, 7.0460, -1.0573, 8.6430, 0.2921, 3.1381, 19.6767, 102.0430, 113.9798}, + /* 89*/ {1.3128, 3.1021, 5.3385, 5.9611, 4.7562, 0.2861, 2.2509, 10.5287, 41.7796, 128.2973, + 0.7169, 2.5710, 5.1791, 6.3484, 5.6474, 0.1263, 1.2900, 7.3686, 32.4490, 118.0558}, + /* 90*/ {1.2553, 2.9178, 5.0862, 6.1206, 4.7122, 0.2701, 2.0636, 9.3051, 34.5977, 107.9200, + 0.6958, 2.4936, 5.1269, 6.6988, 5.0799, 0.1211, 1.2247, 6.9398, 30.0991, 105.1960}, + /* 91*/ {1.3218, 3.1444, 5.4371, 5.6444, 4.0107, 0.2827, 2.2250, 10.2454, 41.1162, 124.4449, + 1.2502, 4.2284, 7.0489, 1.1390, 5.8222, 0.2415, 2.6442, 16.3313, 73.5757, 91.9401}, + /* 92*/ {1.3382, 3.2043, 5.4558, 5.4839, 3.6342, 0.2838, 2.2452, 10.2519, 41.7251, 124.9023, + 0.6410, 2.2643, 4.8713, 5.9287, 5.3935, 0.1097, 1.0644, 5.7907, 25.0261, 101.3899}, + /* 93*/ {1.5193, 4.0053, 6.5327, -0.1402, 6.7489, 0.3213, 2.8206, 14.8878, 68.9103, 81.7257, + 0.6938, 2.4652, 5.1227, 5.5965, 4.8543, 0.1171, 1.1757, 6.4053, 27.5217, 103.0482}, + /* 94*/ {1.3517, 3.2937, 5.3213, 4.6466, 3.5714, 0.2813, 2.2418, 9.9952, 42.7939, 132.1739, + 0.6902, 2.4509, 5.1284, 5.0339, 4.8575, 0.1153, 1.1545, 6.2291, 27.0741, 111.3150}, + /* 95*/ {1.2135, 2.7962, 4.7545, 4.5731, 4.4786, 0.2483, 1.8437, 7.5421, 29.3841, 112.4579, + 0.7577, 2.7264, 5.4184, 4.8198, 4.1013, 0.1257, 1.3044, 7.1035, 32.4649, 118.8647}, + /* 96*/ {1.2937, 3.1100, 5.0393, 4.7546, 3.5031, 0.2638, 2.0341, 8.7101, 35.2992, 109.4972, + 0.7567, 2.7565, 5.4364, 5.1918, 3.5643, 0.1239, 1.2979, 7.0798, 32.7871, 110.1512}, + /* 97*/ {1.2915, 3.1023, 4.9309, 4.6009, 3.4661, 0.2611, 2.0023, 8.4377, 34.1559, 105.8911, + 0.7492, 2.7267, 5.3521, 5.0369, 3.5321, 0.1217, 1.2651, 6.8101, 31.6088, 106.4853}, + /* 98*/ {1.2089, 2.7391, 4.3482, 4.0047, 4.6497, 0.2421, 1.7487, 6.7262, 23.2153, 80.3108, + 0.8100, 3.0001, 5.4635, 4.1756, 3.5066, 0.1310, 1.4038, 7.6057, 34.0186, 90.5226}, +}; #endif diff --git a/src/USER-DIFFRACTION/compute_xrd.h b/src/USER-DIFFRACTION/compute_xrd.h index 8d1c113adf..636ad58028 100644 --- a/src/USER-DIFFRACTION/compute_xrd.h +++ b/src/USER-DIFFRACTION/compute_xrd.h @@ -33,28 +33,27 @@ class ComputeXRD : public Compute { double memory_usage(); private: - int me; - int *ztype; // Atomic number of the different atom types - double Min2Theta; // Minimum 2theta value (input in 2theta rad) - double Max2Theta; // Maximum 2theta value (input in 2theta rad) - double Kmax; // Maximum reciprocal distance to explore - double c[3]; // Resolution parameters for reciprocal space explored - int Knmax[3]; // maximum integer value for K points in each dimension - double dK[3]; // Parameters controlling resolution of reciprocal space explored - double prd_inv[3]; // Inverse spacing of unit cell - int LP; // Switch to turn on Lorentz-Polarization factor 1=on - bool echo; // echo compute_array progress - bool manual; // Turn on manual recpiprocal map + int me; + int *ztype; // Atomic number of the different atom types + double Min2Theta; // Minimum 2theta value (input in 2theta rad) + double Max2Theta; // Maximum 2theta value (input in 2theta rad) + double Kmax; // Maximum reciprocal distance to explore + double c[3]; // Resolution parameters for reciprocal space explored + int Knmax[3]; // maximum integer value for K points in each dimension + double dK[3]; // Parameters controlling resolution of reciprocal space explored + double prd_inv[3]; // Inverse spacing of unit cell + int LP; // Switch to turn on Lorentz-Polarization factor 1=on + bool echo; // echo compute_array progress + bool manual; // Turn on manual recpiprocal map int ntypes; int nlocalgroup; - double lambda; // Radiation wavelenght (distance units) + double lambda; // Radiation wavelenght (distance units) int radflag; int *store_tmp; - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DIFFRACTION/compute_xrd_consts.h b/src/USER-DIFFRACTION/compute_xrd_consts.h index 945f0c51b7..b969600d26 100644 --- a/src/USER-DIFFRACTION/compute_xrd_consts.h +++ b/src/USER-DIFFRACTION/compute_xrd_consts.h @@ -28,479 +28,245 @@ x-ray and electron atomic scattering factors at high angles Acta Crystallogr. A 45 78693 */ -#define XRDmaxType 210 +#define XRDmaxType 210 static const char *XRDtypeList[XRDmaxType] = { - "H", "He1-", "He", "Li", "Li1+", - "Be", "Be2+", "B", "C", "Cval", - "N", "O", "O1-", "F", "F1-", - "Ne", "Na", "Na1+", "Mg", "Mg2+", - "Al", "Al3+", "Si", "Sival", "Si4+", - "P", "S", "Cl", "Cl1-", "Ar", - "K", "Ca", "Ca2+", "Sc", "Sc3+", - "Ti", "Ti2+", "Ti3+", "Ti4+", "V", - "V2+", "V3+", "V5+", "Cr", "Cr2+", - "Cr3+", "Mn", "Mn2+", "Mn3+", "Mn4+", - "Fe", "Fe2+", "Fe3+", "Co", "Co2+", - "Co", "Ni", "Ni2+", "Ni3+", "Cu", - "Cu1+", "Cu2+", "Zn", "Zn2+", "Ga", - "Ga3+", "Ge", "Ge4+", "As", "Se", - "Br", "Br1-", "Kr", "Rb", "Rb1+", - "Sr", "Sr2+", "Y", "Y3+", "Zr", - "Zr4+", "Nb", "Nb3+", "Nb5+", "Mo", - "Mo3+", "Mo5+", "Mo6+", "Tc", "Ru", - "Ru3+", "Ru4+", "Rh", "Rh3+", "Rh4+", - "Pd", "Pd2+", "Pd4+", "Ag", "Ag1+", - "Ag2+", "Cd", "Cd2+", "In", "In3+", - "Sn", "Sn2+", "Sn4+", "Sb", "Sb3+", - "Sb5+", "Te", "I", "I1-", "Xe", - "Cs", "Cs1+", "Ba", "Ba2+", "La", - "La3+", "Ce", "Ce3+", "Ce4+", "Pr", - "Pr3+", "Pr4+", "Nd", "Nd3+", "Pm", - "Pm3+", "Sm", "Sm3+", "Eu", "Eu2+", - "Eu3+", "Gd", "Gd3+", "Tb", "Tb3+", - "Dy", "Dy3+", "Ho", "Ho3+", "Er", - "Er3+", "Tm", "Tm3+", "Yb", "Yb2+", - "Yb3+", "Lu", "Lu3+", "Hf", "Hf4+", - "Ta", "Ta5+", "W", "W6+", "Re", - "Os", "Os4+", "Ir", "Ir3+", "Ir4+", - "Pt", "Pt2+", "Pt4+", "Au", "Au1+", - "Au3+", "Hg", "Hg1+", "Hg2+", "Tl", - "Tl1+", "Tl3+", "Pb", "Pb2+", "Pb4+", - "Bi", "Bi3+", "Bi5+", "Po", "At", - "Rn", "Fr", "Ra", "Ra2+", "Ac", - "Ac3+", "Th", "Th4+", "Pa", "U", - "U3+", "U4+", "U6+", "Np", "Np3+", - "Np4+", "Np6+", "Pu", "Pu3+", "Pu4+", - "Pu6+", "Am", "Cm", "Bk", "Cf"}; + "H", "He1-", "He", "Li", "Li1+", "Be", "Be2+", "B", "C", "Cval", "N", "O", + "O1-", "F", "F1-", "Ne", "Na", "Na1+", "Mg", "Mg2+", "Al", "Al3+", "Si", "Sival", + "Si4+", "P", "S", "Cl", "Cl1-", "Ar", "K", "Ca", "Ca2+", "Sc", "Sc3+", "Ti", + "Ti2+", "Ti3+", "Ti4+", "V", "V2+", "V3+", "V5+", "Cr", "Cr2+", "Cr3+", "Mn", "Mn2+", + "Mn3+", "Mn4+", "Fe", "Fe2+", "Fe3+", "Co", "Co2+", "Co", "Ni", "Ni2+", "Ni3+", "Cu", + "Cu1+", "Cu2+", "Zn", "Zn2+", "Ga", "Ga3+", "Ge", "Ge4+", "As", "Se", "Br", "Br1-", + "Kr", "Rb", "Rb1+", "Sr", "Sr2+", "Y", "Y3+", "Zr", "Zr4+", "Nb", "Nb3+", "Nb5+", + "Mo", "Mo3+", "Mo5+", "Mo6+", "Tc", "Ru", "Ru3+", "Ru4+", "Rh", "Rh3+", "Rh4+", "Pd", + "Pd2+", "Pd4+", "Ag", "Ag1+", "Ag2+", "Cd", "Cd2+", "In", "In3+", "Sn", "Sn2+", "Sn4+", + "Sb", "Sb3+", "Sb5+", "Te", "I", "I1-", "Xe", "Cs", "Cs1+", "Ba", "Ba2+", "La", + "La3+", "Ce", "Ce3+", "Ce4+", "Pr", "Pr3+", "Pr4+", "Nd", "Nd3+", "Pm", "Pm3+", "Sm", + "Sm3+", "Eu", "Eu2+", "Eu3+", "Gd", "Gd3+", "Tb", "Tb3+", "Dy", "Dy3+", "Ho", "Ho3+", + "Er", "Er3+", "Tm", "Tm3+", "Yb", "Yb2+", "Yb3+", "Lu", "Lu3+", "Hf", "Hf4+", "Ta", + "Ta5+", "W", "W6+", "Re", "Os", "Os4+", "Ir", "Ir3+", "Ir4+", "Pt", "Pt2+", "Pt4+", + "Au", "Au1+", "Au3+", "Hg", "Hg1+", "Hg2+", "Tl", "Tl1+", "Tl3+", "Pb", "Pb2+", "Pb4+", + "Bi", "Bi3+", "Bi5+", "Po", "At", "Rn", "Fr", "Ra", "Ra2+", "Ac", "Ac3+", "Th", + "Th4+", "Pa", "U", "U3+", "U4+", "U6+", "Np", "Np3+", "Np4+", "Np6+", "Pu", "Pu3+", + "Pu4+", "Pu6+", "Am", "Cm", "Bk", "Cf"}; // a list of atomic scattering factor constants for x-ray diffraction static const double ASFXRD[XRDmaxType][9] = { - /* Each set of two rows in this file contains the constants + /* Each set of two rows in this file contains the constants for 0 < sin(theta)/lambda < 2 A1, B1, A2, B2, A3, B3, A4, B4, C */ - {0.489918, 20.6593, 0.262003, 7.74039, 0.196767, - 49.5519, 0.049879, 2.20159, 0.001305}, - {0.897661, 53.1368, 0.565616, 15.187, 0.415815, - 186.576, 0.116973, 3.56709, 0.002389}, - { 0.8734, 9.1037, 0.6309, 3.3568, 0.3112, - 22.9276, 0.178, 0.9821, 0.0064}, - { 1.1282, 3.9546, 0.7508, 1.0524, 0.6175, - 85.3905, 0.4653, 68.261, 0.0377}, - { 0.6968, 4.6237, 0.7888, 1.9557, 0.3414, - 0.6316, 0.7029, 0.542, 0.0167}, - { 1.5919, 43.6427, 1.1278, 1.8623, 0.5391, - 103.483, 0.7029, 0.542, 0.0385}, - { 6.2603, 0.0027, 0.8849, 0.8313, 0.7993, - 2.2758, 0.1647, 5.1146, -6.1092}, - { 2.0545, 23.2185, 1.3326, 1.021, 1.0979, - 60.3498, 0.7068, 0.1403, -0.1932}, - { 2.31, 20.8439, 1.02, 10.2075, 1.5886, - 0.5687, 0.865, 51.6512, 0.2156}, - { 2.26069, 22.6907, 1.56165, 0.656665, 1.05075, - 9.75618, 0.839259, 55.5949, 0.286977}, - { 12.2126, 0.0057, 3.1322, 9.8933, 2.0125, - 28.9975, 1.1663, 0.5826, -11.529}, - { 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, - 0.3239, 0.867, 32.9089, 0.2508}, - { 4.1916, 12.8573, 1.63969, 4.17236, 1.52673, - -47.0179, 20.307, -0.01404, 21.9412}, - { 3.5392, 10.2825, 2.6412, 4.2944, 1.517, - 0.2615, 1.0243, 26.1476, 0.2776}, - { 3.6322, 5.27756, 3.51057, 14.7353, 1.26064, - 0.442258, 0.940706, 47.3437, 0.653396}, - { 3.9553, 8.4042, 3.1125, 3.4262, 1.4546, - 0.2306, 1.1251, 21.7184, 0.3515}, - { 4.7626, 3.285, 3.1736, 8.8422, 1.2674, - 0.3136, 1.1128, 129.424, 0.676}, - { 3.2565, 2.6671, 3.9362, 6.1153, 1.3998, - 0.2001, 1.0032, 14.039, 0.404}, - { 5.4204, 2.8275, 2.1735, 79.2611, 1.2269, - 0.3808, 2.3073, 7.1937, 0.8584}, - { 3.4988, 2.1676, 3.8378, 4.7542, 1.3284, - 0.185, 0.8497, 10.1411, 0.4853}, - { 6.4202, 3.0387, 1.9002, 0.7426, 1.5936, - 31.5472, 1.9646, 85.0886, 1.1151}, - { 4.17448, 1.93816, 3.3876, 4.14553, 1.20296, - 0.228753, 0.528137, 8.28524, 0.706786}, - { 6.2915, 2.4386, 3.0353, 32.3337, 1.9891, - 0.6785, 1.541, 81.6937, 1.1407}, - { 5.66269, 2.6652, 3.07164, 38.6634, 2.62446, - 0.916946, 1.3932, 93.5458, 1.24707}, - { 4.43918, 1.64167, 3.20345, 3.43757, 1.19453, - 0.2149, 0.41653, 6.65365, 0.746297}, - { 6.4345, 1.9067, 4.1791, 27.157, 1.78, - 0.526, 1.4908, 68.1645, 1.1149}, - { 6.9053, 1.4679, 5.2034, 22.2151, 1.4379, - 0.2536, 1.5863, 56.172, 0.8669}, - { 11.4604, 0.0104, 7.1964, 1.1662, 6.2556, - 18.5194, 1.6455, 47.7784, -9.5574}, - { 18.2915, 0.0066, 7.2084, 1.1717, 6.5337, - 19.5424, 2.3386, 60.4486, -16.378}, - { 7.4845, 0.9072, 6.7723, 14.8407, 0.6539, - 43.8983, 1.6442, 33.3929, 1.4445}, - { 8.2186, 12.7949, 7.4398, 0.7748, 1.0519, - 213.187, 0.8659, 41.6841, 1.4228}, - { 8.6266, 10.4421, 7.3873, 0.6599, 1.5899, - 85.7484, 1.0211, 178.437, 1.3751}, - { 15.6348, -0.0074, 7.9518, 0.6089, 8.4372, - 10.3116, 0.8537, 25.9905, -14.875}, - { 9.189, 9.0213, 7.3679, 0.5729, 1.6409, - 136.108, 1.468, 51.3531, 1.3329}, - { 13.4008, 0.29854, 8.0273, 7.9629, 1.65943, - -0.28604, 1.57936, 16.0662, -6.6667}, - { 9.7595, 7.8508, 7.3558, 0.5, 1.6991, - 35.6338, 1.9021, 116.105, 1.2807}, - { 9.11423, 7.5243, 7.62174, 0.457585, 2.2793, - 19.5361, 0.087899, 61.6558, 0.897155}, - { 17.7344, 0.22061, 8.73816, 7.04716, 5.25691, - -0.15762, 1.92134, 15.9768, -14.652}, - { 19.5114, 0.178847, 8.23473, 6.67018, 2.01341, - -0.29263, 1.5208, 12.9464, -13.28}, - { 10.2971, 6.8657, 7.3511, 0.4385, 2.0703, - 26.8938, 2.0571, 102.478, 1.2199}, - { 10.106, 6.8818, 7.3541, 0.4409, 2.2884, - 20.3004, 0.0223, 115.122, 1.2298}, - { 9.43141, 6.39535, 7.7419, 0.383349, 2.15343, - 15.1908, 0.016865, 63.969, 0.656565}, - { 15.6887, 0.679003, 8.14208, 5.40135, 2.03081, - 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10.9054, 20.0558, 0.77634, 51.746, 3.02902}, + {20.578, 2.94817, 19.599, 0.244475, 11.3727, 18.7726, 3.28719, 133.124, 2.14678}, + {20.2489, 2.9207, 19.3763, 0.250698, 11.6323, 17.8211, 0.336048, 54.9453, 2.4086}, + {21.1671, 2.81219, 19.7695, 0.226836, 11.8513, 17.6083, 3.33049, 127.113, 1.86264}, + {20.8036, 2.77691, 19.559, 0.23154, 11.9369, 16.5408, 0.612376, 43.1692, 2.09013}, + {20.3235, 2.65941, 19.8186, 0.21885, 12.1233, 15.7992, 0.144583, 62.2355, 1.5918}, + {22.044, 2.77393, 19.6697, 0.222087, 12.3856, 16.7669, 2.82428, 143.644, 2.0583}, + {21.3727, 2.6452, 19.7491, 0.214299, 12.1329, 15.323, 0.97518, 36.4065, 1.77132}, + {20.9413, 2.54467, 20.0539, 0.202481, 12.4668, 14.8137, 0.296689, 45.4643, 1.24285}, + {22.6845, 2.66248, 19.6847, 0.210628, 12.774, 15.885, 2.85137, 137.903, 1.98486}, + {21.961, 2.52722, 19.9339, 0.199237, 12.12, 14.1783, 1.51031, 30.8717, 1.47588}, + {23.3405, 2.5627, 19.6095, 0.202088, 13.1235, 15.1009, 2.87516, 132.721, 2.02876}, + {22.5527, 2.4174, 20.1108, 0.185769, 12.0671, 13.1275, 2.07492, 27.4491, 1.19499}, + {24.0042, 2.47274, 19.4258, 0.196451, 13.4396, 14.3996, 2.89604, 128.007, 2.20963}, + {23.1504, 2.31641, 20.2599, 0.174081, 11.9202, 12.1571, 2.71488, 24.8242, 0.954586}, + {24.6274, 2.3879, 19.0886, 0.1942, 13.7603, 13.7546, 2.9227, 123.174, 2.5745}, + {24.0063, 2.27783, 19.9504, 0.17353, 11.8034, 11.6096, 3.87243, 26.5156, 1.36389}, + {23.7497, 2.22258, 20.3745, 0.16394, 11.8509, 11.311, 3.26503, 22.9966, 0.759344}, + {25.0709, 2.25341, 19.0798, 0.181951, 13.8518, 12.9331, 3.54545, 101.398, 2.4196}, + {24.3466, 2.13553, 20.4208, 0.155525, 11.8708, 10.5782, 3.7149, 21.7029, 0.645089}, + {25.8976, 2.24256, 18.2185, 0.196143, 14.3167, 12.6648, 2.95354, 115.362, 3.58324}, + {24.9559, 2.05601, 20.3271, 0.149525, 12.2471, 10.0499, 3.773, 21.2773, 0.691967}, + {26.507, 2.1802, 17.6383, 0.202172, 14.5596, 12.1899, 2.96577, 111.874, 4.29728}, + {25.5395, 1.9804, 20.2861, 0.143384, 11.9812, 9.34972, 4.50073, 19.581, 0.68969}, + {26.9049, 2.07051, 17.294, 0.19794, 14.5583, 11.4407, 3.63837, 92.6566, 4.56796}, + {26.1296, 1.91072, 20.0994, 0.139358, 11.9788, 8.80018, 4.93676, 18.5908, 0.852795}, + {27.6563, 2.07356, 16.4285, 0.223545, 14.9779, 11.3604, 2.98233, 105.703, 5.92046}, + {26.722, 1.84659, 19.7748, 0.13729, 12.1506, 8.36225, 5.17379, 17.8974, 1.17613}, + {28.1819, 2.02859, 15.8851, 0.238849, 15.1542, 10.9975, 2.98706, 102.961, 1.63929}, + {27.3083, 1.78711, 19.332, 0.136974, 12.3339, 7.96778, 5.38348, 17.2922, 1.63929}, + {28.6641, 1.9889, 15.4345, 0.257119, 15.3087, 10.6647, 2.98963, 100.417, 7.56672}, + {28.1209, 1.78503, 17.6817, 0.15997, 13.3335, 8.18304, 5.14657, 20.39, 3.70983}, + {27.8917, 1.73272, 18.7614, 0.13879, 12.6072, 7.64412, 5.47647, 16.8153, 2.26001}, + {28.9476, 1.90182, 15.2208, 9.98519, 15.1, 0.261033, 3.71601, 84.3298, 7.97628}, + {28.4628, 1.68216, 18.121, 0.142292, 12.8429, 7.33727, 5.59415, 16.3535, 2.97573}, + {29.144, 1.83262, 15.1726, 9.5999, 14.7586, 0.275116, 4.30013, 72.029, 8.58154}, + {28.8131, 1.59136, 18.4601, 0.128903, 12.7285, 6.76232, 5.59927, 14.0366, 2.39699}, + {29.2024, 1.77333, 15.2293, 9.37046, 14.5135, 0.295977, 4.76492, 63.3644, 9.24354}, + {29.1587, 1.50711, 18.8407, 0.116741, 12.8268, 6.31524, 5.38695, 12.4244, 1.78555}, + {29.0818, 1.72029, 15.43, 9.2259, 14.4327, 0.321703, 5.11982, 57.056, 9.8875}, + {29.4936, 1.42755, 19.3763, 0.104621, 13.0544, 5.93667, 5.06412, 11.1972, 1.01074}, + {28.7621, 1.67191, 15.7189, 9.09227, 14.5564, 0.3505, 5.44174, 52.0861, 10.472}, + {28.1894, 1.62903, 16.155, 8.97948, 14.9305, 0.382661, 5.67589, 48.1647, 11.0005}, + {30.419, 1.37113, 15.2637, 6.84706, 14.7458, 0.165191, 5.06795, 18.003, 6.49804}, + {27.3049, 1.59279, 16.7296, 8.86553, 15.6115, 0.417916, 5.83377, 45.0011, 11.4722}, + {30.4156, 1.34323, 15.862, 7.10909, 13.6145, 0.204633, 5.82008, 20.3254, 8.27903}, + {30.7058, 1.30923, 15.5512, 6.71983, 14.2326, 0.167252, 5.53672, 17.4911, 6.96824}, + {27.0059, 1.51293, 17.7639, 8.81174, 15.7131, 0.424593, 5.7837, 38.6103, 11.6883}, + {29.8429, 1.32927, 16.7224, 7.38979, 13.2153, 0.263297, 6.35234, 22.9426, 9.85329}, + {30.9612, 1.24813, 15.9829, 6.60834, 13.7348, 0.16864, 5.92034, 16.9392, 7.39534}, + {16.8819, 0.4611, 18.5913, 8.6216, 25.5582, 1.4826, 5.86, 36.3956, 12.0658}, + {28.0109, 1.35321, 17.8204, 7.7395, 14.3359, 0.356752, 6.58077, 26.4043, 11.2299}, + {30.6886, 1.2199, 16.9029, 6.82872, 12.7801, 0.212867, 6.52354, 18.659, 9.0968}, + {20.6809, 0.545, 19.0417, 8.4484, 21.6575, 1.5729, 5.9676, 38.3246, 12.6089}, + {25.0853, 1.39507, 18.4973, 7.65105, 16.8883, 0.443378, 6.48216, 28.2262, 12.0205}, + {29.5641, 1.21152, 18.06, 7.05639, 12.8374, 0.284738, 6.89912, 20.7482, 10.6268}, + {27.5446, 0.65515, 19.1584, 8.70751, 15.538, 1.96347, 5.52593, 45.8149, 13.1746}, + {21.3985, 1.4711, 20.4723, 0.517394, 18.7478, 7.43463, 6.82847, 28.8482, 12.5258}, + {30.8695, 1.1008, 18.3481, 6.53852, 11.9328, 0.219074, 7.00574, 17.2114, 9.8027}, + {31.0617, 0.6902, 13.0637, 2.3576, 18.442, 8.618, 5.9696, 47.2579, 13.4118}, + {21.7886, 1.3366, 19.5682, 0.488383, 19.1406, 6.7727, 7.01107, 23.8132, 12.4734}, + {32.1244, 1.00566, 18.8003, 6.10926, 12.0175, 0.147041, 6.96886, 14.714, 8.08428}, + {33.3689, 0.704, 12.951, 2.9238, 16.5877, 8.7937, 6.4692, 48.0093, 13.5782}, + {21.8053, 1.2356, 19.5026, 6.24149, 19.1053, 0.469999, 7.10295, 20.3185, 12.4711}, + {33.5364, 0.91654, 25.0946, 0.39042, 19.2497, 5.71414, 6.91555, 12.8285, 6.7994}, + {34.6726, 0.700999, 15.4733, 3.55078, 13.1138, 9.55642, 7.02588, 47.0045, 13.677}, + {35.3163, 0.68587, 19.0211, 3.97458, 9.49887, 11.3824, 7.42518, 45.4715, 13.7108}, + {35.5631, 0.6631, 21.2816, 4.0691, 8.0037, 14.0422, 7.4433, 44.2473, 13.6905}, + {35.9299, 0.646453, 23.0547, 4.17619, 12.1439, 23.1052, 2.11253, 150.645, 13.7247}, + {35.763, 0.616341, 22.9064, 3.87135, 12.4739, 19.9887, 3.21097, 142.325, 13.6211}, + {35.215, 0.604909, 21.67, 3.5767, 7.91342, 12.601, 7.65078, 29.8436, 13.5431}, + {35.6597, 0.589092, 23.1032, 3.65155, 12.5977, 18.599, 4.08655, 117.02, 13.5266}, + {35.1736, 0.579689, 22.1112, 3.41437, 8.19216, 12.9187, 7.05545, 25.9443, 13.4637}, + {35.5645, 0.563359, 23.4219, 3.46204, 12.7473, 17.8309, 4.80703, 99.1722, 13.4314}, + {35.1007, 0.555054, 22.4418, 3.24498, 9.78554, 13.4661, 5.29444, 23.9533, 13.376}, + {35.8847, 0.547751, 23.2948, 3.41519, 14.1891, 16.9235, 4.17287, 105.251, 13.4287}, + {36.0228, 0.5293, 23.4128, 3.3253, 14.9491, 16.0927, 4.188, 100.613, 13.3966}, + {35.5747, 0.52048, 22.5259, 3.12293, 12.2165, 12.7148, 5.37073, 26.3394, 13.3092}, + {35.3715, 0.516598, 22.5326, 3.05053, 12.0291, 12.5723, 4.7984, 23.4582, 13.2671}, + {34.8509, 0.507079, 22.7584, 2.8903, 14.0099, 13.1767, 1.21457, 25.2017, 13.1665}, + {36.1874, 0.511929, 23.5964, 3.25396, 15.6402, 15.3622, 4.1855, 97.4908, 13.3573}, + {35.7074, 0.502322, 22.613, 3.03807, 12.9898, 12.1449, 5.43227, 25.4928, 13.2544}, + {35.5103, 0.498626, 22.5787, 2.96627, 12.7766, 11.9484, 4.92159, 22.7502, 13.2116}, + {35.0136, 0.48981, 22.7286, 2.81099, 14.3884, 12.33, 1.75669, 22.6581, 13.113}, + {36.5254, 0.499384, 23.8083, 3.26371, 16.7707, 14.9455, 3.47947, 105.98, 13.3812}, + {35.84, 0.484938, 22.7169, 2.96118, 13.5807, 11.5331, 5.66016, 24.3992, 13.1991}, + {35.6493, 0.481422, 22.646, 2.8902, 13.3595, 11.316, 5.18831, 21.8301, 13.1555}, + {35.1736, 0.473204, 22.7181, 2.73848, 14.7635, 11.553, 2.28678, 20.9303, 13.0582}, + {36.6706, 0.483629, 24.0992, 3.20647, 17.3415, 14.3136, 3.49331, 102.273, 13.3592}, + {36.6488, 0.465154, 24.4096, 3.08997, 17.399, 13.4346, 4.21665, 88.4834, 13.2887}, + {36.7881, 0.451018, 24.7736, 3.04619, 17.8919, 12.8946, 4.23284, 86.003, 13.2754}, + {36.9185, 0.437533, 25.1995, 3.00775, 18.3317, 12.4044, 4.24391, 83.7881, 13.2674}, +}; #endif diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.h b/src/USER-DIFFRACTION/fix_saed_vtk.h index 8ff00bf547..8ae7abb392 100644 --- a/src/USER-DIFFRACTION/fix_saed_vtk.h +++ b/src/USER-DIFFRACTION/fix_saed_vtk.h @@ -35,19 +35,18 @@ class FixSAEDVTK : public Fix { double compute_vector(int); void reset_timestep(bigint); - private: - int nrepeat,nfreq,irepeat; + int nrepeat, nfreq, irepeat; bigint nvalid; char *ids; FILE *fp; int nrows; - int ave,nwindow,nsum,startstep; + int ave, nwindow, nsum, startstep; int overwrite; long filepos; - int norm,iwindow,window_limit; + int norm, iwindow, window_limit; double *vector; double *vector_total; double **vector_list; @@ -60,27 +59,26 @@ class FixSAEDVTK : public Fix { class ComputeSAED *compute_saed; - double Zone[3]; // Zone axis to view SAED - double R_Ewald; // Radius of Ewald sphere (distance units) - double lambda; // Radiation wavelenght (distance units) - double dK[3]; // spacing of reciprocal points in each dimension - int Knmax[3]; // maximum integer value for K points in each dimension - int Knmin[3]; // minimum integer value for K points in each dimension + double Zone[3]; // Zone axis to view SAED + double R_Ewald; // Radius of Ewald sphere (distance units) + double lambda; // Radiation wavelenght (distance units) + double dK[3]; // spacing of reciprocal points in each dimension + int Knmax[3]; // maximum integer value for K points in each dimension + int Knmin[3]; // minimum integer value for K points in each dimension - int KnSlice[6]; // min 0-2 max 2-5 hkl index using zone - double Kmax; // Maximum reciprocal distance to explore - double c[3]; // Parameters controlling resolution of reciprocal space explored - double dR_Ewald; // Thickness of Ewald sphere slice - double prd_inv[3]; // Inverse spacing of unit cell - - char *filename; // user-specified file - int nOutput; - int Dim[3]; - bool manual; // Turn on manual recpiprocal map + int KnSlice[6]; // min 0-2 max 2-5 hkl index using zone + double Kmax; // Maximum reciprocal distance to explore + double c[3]; // Parameters controlling resolution of reciprocal space explored + double dR_Ewald; // Thickness of Ewald sphere slice + double prd_inv[3]; // Inverse spacing of unit cell + char *filename; // user-specified file + int nOutput; + int Dim[3]; + bool manual; // Turn on manual recpiprocal map }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/atom_vec_dpd.h b/src/USER-DPD/atom_vec_dpd.h index 4d4ab2693c..1fa08f6240 100644 --- a/src/USER-DPD/atom_vec_dpd.h +++ b/src/USER-DPD/atom_vec_dpd.h @@ -32,13 +32,13 @@ class AtomVecDPD : public AtomVec { void unpack_restart_init(int); void data_atom_post(int); -private: - double *rho,*dpdTheta; - double *uCond,*uMech,*uChem; - double *uCG,*uCGnew; + private: + double *rho, *dpdTheta; + double *uCond, *uMech, *uChem; + double *uCG, *uCGnew; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/compute_dpd.h b/src/USER-DPD/compute_dpd.h index 830b17cd66..39c28a3040 100644 --- a/src/USER-DPD/compute_dpd.h +++ b/src/USER-DPD/compute_dpd.h @@ -33,10 +33,9 @@ class ComputeDpd : public Compute { private: double *dpdU; - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/compute_dpd_atom.h b/src/USER-DPD/compute_dpd_atom.h index b24333968c..6f974d0ddb 100644 --- a/src/USER-DPD/compute_dpd_atom.h +++ b/src/USER-DPD/compute_dpd_atom.h @@ -37,7 +37,7 @@ class ComputeDpdAtom : public Compute { double **dpdAtom; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/fix_dpd_energy.h b/src/USER-DPD/fix_dpd_energy.h index 7288a2f7e1..af0986f578 100644 --- a/src/USER-DPD/fix_dpd_energy.h +++ b/src/USER-DPD/fix_dpd_energy.h @@ -36,7 +36,7 @@ class FixDPDenergy : public Fix { class PairDPDfdtEnergy *pairDPDE; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/fix_eos_cv.h b/src/USER-DPD/fix_eos_cv.h index 8d69dbda15..770b0f90a2 100644 --- a/src/USER-DPD/fix_eos_cv.h +++ b/src/USER-DPD/fix_eos_cv.h @@ -37,7 +37,7 @@ class FixEOScv : public Fix { double cvEOS; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/fix_eos_table.h b/src/USER-DPD/fix_eos_table.h index d9a99d8770..1cbb32bc88 100644 --- a/src/USER-DPD/fix_eos_table.h +++ b/src/USER-DPD/fix_eos_table.h @@ -36,16 +36,16 @@ class FixEOStable : public Fix { void temperature_lookup(double, double &); protected: - enum{LINEAR}; + enum { LINEAR }; - int tabstyle,tablength; + int tabstyle, tablength; struct Table { int ninput; - double lo,hi; - double *rfile,*efile; + double lo, hi; + double *rfile, *efile; double *e2file; - double delta,invdelta,deltasq6; - double *r,*e,*de,*e2; + double delta, invdelta, deltasq6; + double *r, *e, *de, *e2; }; int ntables; Table *tables; @@ -61,9 +61,8 @@ class FixEOStable : public Fix { void param_extract(Table *, Table *, char *); void spline(double *, double *, int, double, double, double *); double splint(double *, double *, double *, int, double); - - }; -} +}; +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/fix_eos_table_rx.h b/src/USER-DPD/fix_eos_table_rx.h index caa30fd6b8..57cd87954b 100644 --- a/src/USER-DPD/fix_eos_table_rx.h +++ b/src/USER-DPD/fix_eos_table_rx.h @@ -37,16 +37,16 @@ class FixEOStableRX : public Fix { void temperature_lookup(int, double, double &); protected: - enum{LINEAR}; + enum { LINEAR }; - int tabstyle,tablength; + int tabstyle, tablength; struct Table { int ninput; - double lo,hi; - double *rfile,*efile; + double lo, hi; + double *rfile, *efile; double *e2file; - double delta,invdelta,deltasq6; - double *r,*e,*de,*e2; + double delta, invdelta, deltasq6; + double *r, *e, *de, *e2; }; int ntables; Table *tables, *tables2; @@ -67,18 +67,18 @@ class FixEOStableRX : public Fix { void read_file(char *); - double *dHf,*energyCorr,*tempCorrCoeff,*moleculeCorrCoeff; + double *dHf, *energyCorr, *tempCorrCoeff, *moleculeCorrCoeff; int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); - int pack_forward_comm(int , int *, double *, int, int *); - void unpack_forward_comm(int , int , double *); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); int *eosSpecies; int ncolumn; bool rx_flag; - }; -} +}; +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/fix_rx.h b/src/USER-DPD/fix_rx.h index 4d04cbe030..5712e82208 100644 --- a/src/USER-DPD/fix_rx.h +++ b/src/USER-DPD/fix_rx.h @@ -41,22 +41,22 @@ class FixRX : public Fix { protected: int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); - int pack_forward_comm(int , int *, double *, int, int *); - void unpack_forward_comm(int , int , double *); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); class NeighList *list; double tmpArg; - int *mol2param; // mapping from molecule to parameters - int nreactions; // # of stored parameter sets - int maxparam; // max # of parameter sets + int *mol2param; // mapping from molecule to parameters + int nreactions; // # of stored parameter sets + int maxparam; // max # of parameter sets struct Param { double cp; int ispecies; - char *name; // names of unique molecules and interaction type + char *name; // names of unique molecules and interaction type }; - Param *params; // parameter set for an I-J-K interaction + Param *params; // parameter set for an I-J-K interaction int nspecies; void read_file(char *); @@ -66,33 +66,30 @@ class FixRX : public Fix { double *kR; //!< Classic Runge-Kutta 4th-order stepper. - void rk4(int, double*, void*); + void rk4(int, double *, void *); //!< Runge-Kutta-Fehlberg ODE Solver. - void rkf45(int, double*, void*, int ode_counter[]); + void rkf45(int, double *, void *, int ode_counter[]); //!< Runge-Kutta-Fehlberg ODE stepper function. - void rkf45_step (const int neq, const double h, double y[], double y_out[], - double rwk[], void *); + void rkf45_step(const int neq, const double h, double y[], double y_out[], double rwk[], void *); //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. - int rkf45_h0 (const int neq, const double t, const double t_stop, - const double hmin, const double hmax, - double& h0, double y[], double rwk[], void *v_params); + int rkf45_h0(const int neq, const double t, const double t_stop, const double hmin, + const double hmax, double &h0, double y[], double rwk[], void *v_params); class PairDPDfdtEnergy *pairDPDE; double *dpdThetaLocal; double *sumWeights; void computeLocalTemperature(); - int localTempFlag,wtFlag,odeIntegrationFlag; + int localTempFlag, wtFlag, odeIntegrationFlag; double sigFactor; int rhs(double, const double *, double *, void *); - int rhs_dense (double, const double *, double *, void *); + int rhs_dense(double, const double *, double *, void *); // User-defined data container needed in rhs. - struct UserRHSData - { + struct UserRHSData { double *kFor; double *rxnRateLaw; }; @@ -103,24 +100,25 @@ class FixRX : public Fix { void initSparse(void); int rhs_sparse(double, const double *, double *, void *) const; - int sparseKinetics_maxReactants; //dt); - - void ssa_update_dpd(int, int, int); // Constant Temperature - void ssa_update_dpde(int, int, int); // Constant Energy + double dtsqrt; // = sqrt(update->dt); + void ssa_update_dpd(int, int, int); // Constant Temperature + void ssa_update_dpde(int, int, int); // Constant Energy }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 7316545b54..9873880328 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -22,24 +22,23 @@ NBinStyle(ssa, #ifndef LMP_NBIN_SSA_H #define LMP_NBIN_SSA_H -#include -#include "nbin_standard.h" #include "error.h" +#include "nbin_standard.h" +#include namespace LAMMPS_NS { class NBinSSA : public NBinStandard { public: - - int gairhead_ssa[8]; // index of 1st ghost atom in each AIR + int gairhead_ssa[8]; // index of 1st ghost atom in each AIR // Bounds of the local atoms in the binhead array - int lbinxlo; // lowest local bin x-dim coordinate - int lbinylo; // lowest local bin y-dim coordinate - int lbinzlo; // lowest local bin z-dim coordinate - int lbinxhi; // highest local bin x-dim coordinate - int lbinyhi; // highest local bin y-dim coordinate - int lbinzhi; // highest local bin z-dim coordinate + int lbinxlo; // lowest local bin x-dim coordinate + int lbinylo; // lowest local bin y-dim coordinate + int lbinzlo; // lowest local bin z-dim coordinate + int lbinxhi; // highest local bin x-dim coordinate + int lbinyhi; // highest local bin y-dim coordinate + int lbinzhi; // highest local bin z-dim coordinate NBinSSA(class LAMMPS *); ~NBinSSA(); @@ -49,52 +48,51 @@ class NBinSSA : public NBinStandard { double memory_usage(); - inline - int coord2bin(const double & x,const double & y,const double & z, int &ixo, int &iyo, int &izo) const + inline int coord2bin(const double &x, const double &y, const double &z, int &ixo, int &iyo, + int &izo) const { - int ix,iy,iz; + int ix, iy, iz; if (!std::isfinite(x) || !std::isfinite(y) || !std::isfinite(z)) - error->one(FLERR,"Non-numeric positions - simulation unstable"); + error->one(FLERR, "Non-numeric positions - simulation unstable"); if (x >= bboxhi_[0]) - ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx; + ix = static_cast((x - bboxhi_[0]) * bininvx) + nbinx; else if (x >= bboxlo_[0]) { - ix = static_cast ((x-bboxlo_[0])*bininvx); - ix = MIN(ix,nbinx-1); + ix = static_cast((x - bboxlo_[0]) * bininvx); + ix = MIN(ix, nbinx - 1); } else - ix = static_cast ((x-bboxlo_[0])*bininvx) - 1; + ix = static_cast((x - bboxlo_[0]) * bininvx) - 1; if (y >= bboxhi_[1]) - iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny; + iy = static_cast((y - bboxhi_[1]) * bininvy) + nbiny; else if (y >= bboxlo_[1]) { - iy = static_cast ((y-bboxlo_[1])*bininvy); - iy = MIN(iy,nbiny-1); + iy = static_cast((y - bboxlo_[1]) * bininvy); + iy = MIN(iy, nbiny - 1); } else - iy = static_cast ((y-bboxlo_[1])*bininvy) - 1; + iy = static_cast((y - bboxlo_[1]) * bininvy) - 1; if (z >= bboxhi_[2]) - iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz; + iz = static_cast((z - bboxhi_[2]) * bininvz) + nbinz; else if (z >= bboxlo_[2]) { - iz = static_cast ((z-bboxlo_[2])*bininvz); - iz = MIN(iz,nbinz-1); + iz = static_cast((z - bboxlo_[2]) * bininvz); + iz = MIN(iz, nbinz - 1); } else - iz = static_cast ((z-bboxlo_[2])*bininvz) - 1; + iz = static_cast((z - bboxlo_[2]) * bininvz) - 1; ixo = ix - mbinxlo; iyo = iy - mbinylo; izo = iz - mbinzlo; - return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + return (iz - mbinzlo) * mbiny * mbinx + (iy - mbinylo) * mbinx + (ix - mbinxlo); } private: - int coord2ssaAIR(const double *); // map atom coord to an AIR number - double bboxlo_[3],bboxhi_[3]; - + int coord2ssaAIR(const double *); // map atom coord to an AIR number + double bboxlo_[3], bboxhi_[3]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.h b/src/USER-DPD/npair_half_bin_newton_ssa.h index b6ae51f826..4706d6ea25 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.h +++ b/src/USER-DPD/npair_half_bin_newton_ssa.h @@ -43,11 +43,12 @@ class NPairHalfBinNewtonSSA : public NPair { NPairHalfBinNewtonSSA(class LAMMPS *); ~NPairHalfBinNewtonSSA(); void build(class NeighList *); + private: int ssa_maxPhaseCt; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/nstencil_half_bin_2d_ssa.h b/src/USER-DPD/nstencil_half_bin_2d_ssa.h index 001b0d2c1c..706675f01a 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_2d_ssa.h @@ -33,7 +33,7 @@ class NStencilHalfBin2dSSA : public NStencilSSA { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/nstencil_half_bin_3d_ssa.h b/src/USER-DPD/nstencil_half_bin_3d_ssa.h index cd6bacdbfa..ee5d71c7b6 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_3d_ssa.h @@ -33,7 +33,7 @@ class NStencilHalfBin3dSSA : public NStencilSSA { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h index 2e0de390f2..eaf581a6d8 100644 --- a/src/USER-DPD/nstencil_ssa.h +++ b/src/USER-DPD/nstencil_ssa.h @@ -28,7 +28,7 @@ class NStencilSSA : public NStencil { int nstencil_ssa[5]; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-DPD/pair_dpd_fdt.h b/src/USER-DPD/pair_dpd_fdt.h index a2e60806bf..aafdbae5d9 100644 --- a/src/USER-DPD/pair_dpd_fdt.h +++ b/src/USER-DPD/pair_dpd_fdt.h @@ -53,10 +53,9 @@ class PairDPDfdt : public Pair { bool a0_is_zero; void allocate(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index 8b48dd5323..e87c9c204e 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -43,8 +43,8 @@ class PairDPDfdtEnergy : public Pair { double **cut; double **a0; - double **sigma,**kappa,**alpha; - double *duCond,*duMech; + double **sigma, **kappa, **alpha; + double *duCond, *duMech; int seed; class RanMars *random; @@ -55,10 +55,9 @@ class PairDPDfdtEnergy : public Pair { bool a0_is_zero; virtual void allocate(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index e0b99716e0..5c1ec5c5c5 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -38,26 +38,26 @@ class PairExp6rx : public Pair { void read_restart_settings(FILE *); struct Param { - double epsilon,rm,alpha; + double epsilon, rm, alpha; int ispecies; - char *name, *potential; // names of unique molecules and interaction type - char *tablename; // name of interaction table - int potentialType; // enumerated interaction potential type. + char *name, *potential; // names of unique molecules and interaction type + char *tablename; // name of interaction table + int potentialType; // enumerated interaction potential type. }; protected: - enum{LINEAR}; - enum{NONE,EXPONENT,POLYNOMIAL}; + enum { LINEAR }; + enum { NONE, EXPONENT, POLYNOMIAL }; double cut_global; double **cut; - double **epsilon,**rm,**alpha; - double **rminv,**buck1,**buck2,**offset; + double **epsilon, **rm, **alpha; + double **rminv, **buck1, **buck2, **offset; virtual void allocate(); - int *mol2param; // mapping from molecule to parameters - int nparams; // # of stored parameter sets - int maxparam; // max # of parameter sets - Param *params; // parameter set for an I-J-K interaction + int *mol2param; // mapping from molecule to parameters + int nparams; // # of stored parameter sets + int maxparam; // max # of parameter sets + Param *params; // parameter set for an I-J-K interaction int nspecies; virtual void read_file(char *); @@ -66,7 +66,9 @@ class PairExp6rx : public Pair { int isite1, isite2; char *site1, *site2; - void getMixingWeights(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const; + void getMixingWeights(int, double &, double &, double &, double &, double &, double &, double &, + double &, double &, double &, double &, double &, double &, double &, + double &, double &) const; double exponentR, exponentEpsilon; int scalingFlag; void exponentScaling(double, double &, double &) const; @@ -78,7 +80,7 @@ class PairExp6rx : public Pair { inline double expValue(const double) const; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/pair_multi_lucy.h b/src/USER-DPD/pair_multi_lucy.h index 92fff5e50a..fe244a793c 100644 --- a/src/USER-DPD/pair_multi_lucy.h +++ b/src/USER-DPD/pair_multi_lucy.h @@ -44,20 +44,19 @@ class PairMultiLucy : public Pair { void computeLocalDensity(); double rho_0; - protected: - enum{LOOKUP,LINEAR}; + enum { LOOKUP, LINEAR }; int nmax; - int tabstyle,tablength; + int tabstyle, tablength; struct Table { - int ninput,rflag,fpflag,match; - double rlo,rhi,fplo,fphi,cut; - double *rfile,*efile,*ffile; - double *e2file,*f2file; - double innersq,delta,invdelta,deltasq6; - double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; + int ninput, rflag, fpflag, match; + double rlo, rhi, fplo, fphi, cut; + double *rfile, *efile, *ffile; + double *e2file, *f2file; + double innersq, delta, invdelta, deltasq6; + double *rsq, *drsq, *e, *de, *f, *df, *e2, *f2; }; int ntables; Table *tables; @@ -76,7 +75,7 @@ class PairMultiLucy : public Pair { double splint(double *, double *, double *, int, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index 8d2a01f100..3fe442ab91 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -44,20 +44,19 @@ class PairMultiLucyRX : public Pair { void computeLocalDensity(); double rho_0; - protected: - enum{LOOKUP,LINEAR}; + enum { LOOKUP, LINEAR }; int nmax; - int tabstyle,tablength; + int tabstyle, tablength; struct Table { - int ninput,rflag,fpflag,match; - double rlo,rhi,fplo,fphi,cut; - double *rfile,*efile,*ffile; - double *e2file,*f2file; - double innersq,delta,invdelta,deltasq6; - double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; + int ninput, rflag, fpflag, match; + double rlo, rhi, fplo, fphi, cut; + double *rfile, *efile, *ffile; + double *e2file, *f2file; + double innersq, delta, invdelta, deltasq6; + double *rsq, *drsq, *e, *de, *f, *df, *e2, *f2; }; int ntables; Table *tables; @@ -80,10 +79,9 @@ class PairMultiLucyRX : public Pair { int isite1, isite2; void getMixingWeights(int, double &, double &, double &, double &); bool fractionalWeighting; - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index ce9e8693e2..cde41bf9a2 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -35,16 +35,14 @@ class PairTableRX : public PairTable { virtual double single(int, int, int, int, double, double, double, double &); protected: - int nspecies; char *site1, *site2; int isite1, isite2; void getMixingWeights(int, double &, double &, double &, double &); bool fractionalWeighting; - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DPD/random_external_state.h b/src/USER-DPD/random_external_state.h index 037a5ee8b0..037b616461 100644 --- a/src/USER-DPD/random_external_state.h +++ b/src/USER-DPD/random_external_state.h @@ -63,9 +63,8 @@ #ifndef LMP_RANDOM_EXTERNALSTATE_H #define LMP_RANDOM_EXTERNALSTATE_H -#include #include "accelerator_kokkos.h" - +#include /// \file random_external_state.h /// \brief Pseudorandom number generators @@ -77,90 +76,98 @@ // A replacement for the Kokkos Random_XorShift64 class that uses // an external state variable, instead of a class member variable. namespace random_external_state { - typedef uint64_t es_RNG_t; +typedef uint64_t es_RNG_t; - enum {MAX_URAND = 0xffffffffU}; - enum {MAX_URAND64 = 0xffffffffffffffffULL-1}; +enum { MAX_URAND = 0xffffffffU }; +enum { MAX_URAND64 = 0xffffffffffffffffULL - 1 }; - LAMMPS_INLINE - uint32_t es_urand(es_RNG_t &state_) { - state_ ^= state_ >> 12; - state_ ^= state_ << 25; - state_ ^= state_ >> 27; +LAMMPS_INLINE +uint32_t es_urand(es_RNG_t &state_) +{ + state_ ^= state_ >> 12; + state_ ^= state_ << 25; + state_ ^= state_ >> 27; - es_RNG_t tmp = state_ * 2685821657736338717ULL; - tmp = tmp>>16; - return static_cast(tmp&MAX_URAND); - } - - LAMMPS_INLINE - uint64_t es_urand64(es_RNG_t &state_) { - state_ ^= state_ >> 12; - state_ ^= state_ << 25; - state_ ^= state_ >> 27; - return (state_ * 2685821657736338717ULL) - 1; - } - - LAMMPS_INLINE - int es_rand(es_RNG_t &state_) { - return static_cast(es_urand(state_)/2); - } - - LAMMPS_INLINE - double es_drand(es_RNG_t &state_) { - return 1.0 * es_urand64(state_)/MAX_URAND64; - } - - //Marsaglia polar method for drawing a standard normal distributed random number - LAMMPS_INLINE - double es_normal(es_RNG_t &state_) { - double S, U; - do { - U = 2.0*es_drand(state_) - 1.0; - const double V = 2.0*es_drand(state_) - 1.0; - S = U*U+V*V; - } while ((S >= 1.0) || (S == 0.0)); - return U*sqrt(-2.0*log(S)/S); - } - - LAMMPS_INLINE - double es_normalPair(es_RNG_t &state_, double &second) { - double S, U, V; - do { - U = 2.0*es_drand(state_) - 1.0; - V = 2.0*es_drand(state_) - 1.0; - S = U*U+V*V; - } while ((S >= 1.0) || (S == 0.0)); - const double fac = sqrt(-2.0*log(S)/S); - second = V*fac; - return U*fac; - } - - // Use es_init() to init a serial RNG, that is then - // used to generate the initial state of your k parallel - // RNGs with k calls to genNextParallelState() - LAMMPS_INLINE - void es_init(es_RNG_t &serial_state, uint64_t seed) { - if (seed==0) seed = uint64_t(1318319); - serial_state = seed; - for (int i = 0; i < 17; i++) es_rand(serial_state); - } - - // Call genNextParallelState() once for each RNG to generate - // the initial state for that RNG. - LAMMPS_INLINE - void es_genNextParallelState(es_RNG_t &serial_state, es_RNG_t &new_state) { - int n1 = es_rand(serial_state); - int n2 = es_rand(serial_state); - int n3 = es_rand(serial_state); - int n4 = es_rand(serial_state); - new_state = ((((static_cast(n1)) & 0xffff)<<00) | - (((static_cast(n2)) & 0xffff)<<16) | - (((static_cast(n3)) & 0xffff)<<32) | - (((static_cast(n4)) & 0xffff)<<48)); - } + es_RNG_t tmp = state_ * 2685821657736338717ULL; + tmp = tmp >> 16; + return static_cast(tmp & MAX_URAND); } +LAMMPS_INLINE +uint64_t es_urand64(es_RNG_t &state_) +{ + state_ ^= state_ >> 12; + state_ ^= state_ << 25; + state_ ^= state_ >> 27; + return (state_ * 2685821657736338717ULL) - 1; +} + +LAMMPS_INLINE +int es_rand(es_RNG_t &state_) +{ + return static_cast(es_urand(state_) / 2); +} + +LAMMPS_INLINE +double es_drand(es_RNG_t &state_) +{ + return 1.0 * es_urand64(state_) / MAX_URAND64; +} + +//Marsaglia polar method for drawing a standard normal distributed random number +LAMMPS_INLINE +double es_normal(es_RNG_t &state_) +{ + double S, U; + do { + U = 2.0 * es_drand(state_) - 1.0; + const double V = 2.0 * es_drand(state_) - 1.0; + S = U * U + V * V; + } while ((S >= 1.0) || (S == 0.0)); + return U * sqrt(-2.0 * log(S) / S); +} + +LAMMPS_INLINE +double es_normalPair(es_RNG_t &state_, double &second) +{ + double S, U, V; + do { + U = 2.0 * es_drand(state_) - 1.0; + V = 2.0 * es_drand(state_) - 1.0; + S = U * U + V * V; + } while ((S >= 1.0) || (S == 0.0)); + const double fac = sqrt(-2.0 * log(S) / S); + second = V * fac; + return U * fac; +} + +// Use es_init() to init a serial RNG, that is then +// used to generate the initial state of your k parallel +// RNGs with k calls to genNextParallelState() +LAMMPS_INLINE +void es_init(es_RNG_t &serial_state, uint64_t seed) +{ + if (seed == 0) seed = uint64_t(1318319); + serial_state = seed; + for (int i = 0; i < 17; i++) es_rand(serial_state); +} + +// Call genNextParallelState() once for each RNG to generate +// the initial state for that RNG. +LAMMPS_INLINE +void es_genNextParallelState(es_RNG_t &serial_state, es_RNG_t &new_state) +{ + int n1 = es_rand(serial_state); + int n2 = es_rand(serial_state); + int n3 = es_rand(serial_state); + int n4 = es_rand(serial_state); + new_state = ((((static_cast(n1)) & 0xffff) << 00) | + (((static_cast(n2)) & 0xffff) << 16) | + (((static_cast(n3)) & 0xffff) << 32) | + (((static_cast(n4)) & 0xffff) << 48)); +} +} // namespace random_external_state + #endif /* ERROR/WARNING messages: diff --git a/src/USER-DRUDE/compute_temp_drude.h b/src/USER-DRUDE/compute_temp_drude.h index 2248733544..c88683f93d 100644 --- a/src/USER-DRUDE/compute_temp_drude.h +++ b/src/USER-DRUDE/compute_temp_drude.h @@ -36,7 +36,7 @@ class ComputeTempDrude : public Compute { private: int fix_dof; - class FixDrude * fix_drude; + class FixDrude *fix_drude; char *id_temp; class Compute *temperature; bigint dof_core, dof_drude; @@ -44,10 +44,9 @@ class ComputeTempDrude : public Compute { double temp_core, temp_drude; void dof_compute(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DRUDE/fix_drude.h b/src/USER-DRUDE/fix_drude.h index d12d6a3c28..afc311baf2 100644 --- a/src/USER-DRUDE/fix_drude.h +++ b/src/USER-DRUDE/fix_drude.h @@ -24,15 +24,15 @@ FixStyle(drude,FixDrude); #include #define NOPOL_TYPE 0 -#define CORE_TYPE 1 +#define CORE_TYPE 1 #define DRUDE_TYPE 2 namespace LAMMPS_NS { class FixDrude : public Fix { public: - int * drudetype; - tagint * drudeid; + int *drudetype; + tagint *drudeid; bool is_reduced; FixDrude(class LAMMPS *, int, char **); @@ -48,9 +48,9 @@ class FixDrude : public Fix { int pack_border(int n, int *list, double *buf); int unpack_border(int n, int first, double *buf); -private: + private: int rebuildflag; - std::set * partner_set; + std::set *partner_set; void build_drudeid(); static void ring_search_drudeid(int size, char *cbuf, void *ptr); @@ -61,8 +61,7 @@ private: static void ring_copy_drude(int size, char *cbuf, void *ptr); }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-DRUDE/fix_drude_transform.h b/src/USER-DRUDE/fix_drude_transform.h index 02c5138f38..fa7566ff2b 100644 --- a/src/USER-DRUDE/fix_drude_transform.h +++ b/src/USER-DRUDE/fix_drude_transform.h @@ -25,8 +25,7 @@ FixStyle(drude/transform/inverse,FixDrudeTransform); namespace LAMMPS_NS { -template -class FixDrudeTransform : public Fix { +template class FixDrudeTransform : public Fix { public: FixDrudeTransform(class LAMMPS *, int, char **); ~FixDrudeTransform(); @@ -39,13 +38,13 @@ class FixDrudeTransform : public Fix { void final_integrate(); int pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc); void unpack_forward_comm(int n, int first, double *buf); + protected: - double * mcoeff; - class FixDrude * fix_drude; + double *mcoeff; + class FixDrude *fix_drude; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-DRUDE/fix_langevin_drude.h b/src/USER-DRUDE/fix_langevin_drude.h index de1e92a269..7f30b3f35b 100644 --- a/src/USER-DRUDE/fix_langevin_drude.h +++ b/src/USER-DRUDE/fix_langevin_drude.h @@ -34,13 +34,13 @@ class FixLangevinDrude : public Fix { virtual void post_force(int vflag); void reset_target(double); virtual void *extract(const char *, int &); - int pack_reverse_comm(int, int, double*); - void unpack_reverse_comm(int, int*, double*); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); int modify_param(int, char **); protected: - double t_start_core,t_period_core,t_target_core; - double t_start_drude,t_period_drude,t_target_drude; + double t_start_core, t_period_core, t_target_core; + double t_start_drude, t_period_drude, t_target_drude; int tstyle_core, tstyle_drude; int tvar_core, tvar_drude; char *tstr_core, *tstr_drude; @@ -50,13 +50,12 @@ class FixLangevinDrude : public Fix { class RanMars *random_core, *random_drude; int zero; bigint ncore; - class FixDrude * fix_drude; + class FixDrude *fix_drude; class Compute *temperature; char *id_temp; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-DRUDE/fix_tgnh_drude.h b/src/USER-DRUDE/fix_tgnh_drude.h index 2063f0a97e..1f5579fd79 100644 --- a/src/USER-DRUDE/fix_tgnh_drude.h +++ b/src/USER-DRUDE/fix_tgnh_drude.h @@ -34,7 +34,7 @@ class FixTGNHDrude : public Fix { double compute_scalar(); virtual double compute_vector(int); void write_restart(FILE *); - virtual int pack_restart_data(double *); // pack restart data + virtual int pack_restart_data(double *); // pack restart data virtual void restart(char *); int modify_param(int, char **); void reset_target(double); @@ -42,92 +42,92 @@ class FixTGNHDrude : public Fix { double memory_usage(); protected: - int dimension,which; - double dtv,dtf,dthalf,dt4,dt8,dto; - double boltz,nktv2p,tdof; - double vol0; // reference volume - double t0; // reference temperature - // used for barostat mass - double t_start,t_stop; - double t_current,t_target; + int dimension, which; + double dtv, dtf, dthalf, dt4, dt8, dto; + double boltz, nktv2p, tdof; + double vol0; // reference volume + double t0; // reference temperature + // used for barostat mass + double t_start, t_stop; + double t_current, t_target; double t_freq; - int tstat_flag; // 1 if control T - int pstat_flag; // 1 if control P + int tstat_flag; // 1 if control T + int pstat_flag; // 1 if control P - int pstyle,pcouple; - int p_flag[6]; // 1 if control P on this dim, 0 if not - double p_start[6],p_stop[6]; - double p_freq[6],p_target[6]; - double omega[6],omega_dot[6]; + int pstyle, pcouple; + int p_flag[6]; // 1 if control P on this dim, 0 if not + double p_start[6], p_stop[6]; + double p_freq[6], p_target[6]; + double omega[6], omega_dot[6]; double omega_mass[6]; double p_current[6]; - int kspace_flag; // 1 if KSpace invoked, 0 if not - int nrigid; // number of rigid fixes - int *rfix; // indices of rigid fixes - class Irregular *irregular; // for migrating atoms after box flips + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigid; // number of rigid fixes + int *rfix; // indices of rigid fixes + class Irregular *irregular; // for migrating atoms after box flips int nlevels_respa; double *step_respa; - char *id_temp,*id_press; - class Compute *temperature,*pressure; - int tcomputeflag,pcomputeflag; // 1 = compute was created by fix - // 0 = created externally + char *id_temp, *id_press; + class Compute *temperature, *pressure; + int tcomputeflag, pcomputeflag; // 1 = compute was created by fix + // 0 = created externally double *etamol; - double *etamol_dot; // chain thermostat for motion of whole molecules + double *etamol_dot; // chain thermostat for motion of whole molecules double *etamol_dotdot; double *etamol_mass; double *etaint; - double *etaint_dot; // chain thermostat for internal DOFs + double *etaint_dot; // chain thermostat for internal DOFs double *etaint_dotdot; double *etaint_mass; double *etadrude; - double *etadrude_dot; // chain thermostat for Drude relative motions + double *etadrude_dot; // chain thermostat for Drude relative motions double *etadrude_dotdot; double *etadrude_mass; - double *etap; // chain thermostat for barostat + double *etap; // chain thermostat for barostat double *etap_dot; double *etap_dotdot; double *etap_mass; - int mtchain; // length of chain - int mpchain; // length of chain + int mtchain; // length of chain + int mpchain; // length of chain - int mtk_flag; // 0 if using Hoover barostat - int pdim; // number of barostatted dims - double p_freq_max; // maximum barostat frequency + int mtk_flag; // 0 if using Hoover barostat + int pdim; // number of barostatted dims + double p_freq_max; // maximum barostat frequency - double p_hydro; // hydrostatic target pressure + double p_hydro; // hydrostatic target pressure - int nc_tchain,nc_pchain; - double sigma[6]; // scaled target stress - double fdev[6]; // deviatoric force on barostat - int deviatoric_flag; // 0 if target stress tensor is hydrostatic - double h0_inv[6]; // h_inv of reference (zero strain) box - int nreset_h0; // interval for resetting h0 + int nc_tchain, nc_pchain; + double sigma[6]; // scaled target stress + double fdev[6]; // deviatoric force on barostat + int deviatoric_flag; // 0 if target stress tensor is hydrostatic + double h0_inv[6]; // h_inv of reference (zero strain) box + int nreset_h0; // interval for resetting h0 - double mtk_term1,mtk_term2; // Martyna-Tobias-Klein corrections + double mtk_term1, mtk_term2; // Martyna-Tobias-Klein corrections - int scaleyz; // 1 if yz scaled with lz - int scalexz; // 1 if xz scaled with lz - int scalexy; // 1 if xy scaled with ly - int flipflag; // 1 if box flips are invoked as needed + int scaleyz; // 1 if yz scaled with lz + int scalexz; // 1 if xz scaled with lz + int scalexy; // 1 if xy scaled with ly + int flipflag; // 1 if box flips are invoked as needed - int pre_exchange_flag; // set if pre_exchange needed for box flips + int pre_exchange_flag; // set if pre_exchange needed for box flips - double fixedpoint[3]; // location of dilation fixed-point + double fixedpoint[3]; // location of dilation fixed-point void couple(); virtual void remap(); void nhc_temp_integrate(); void nhc_press_integrate(); - virtual void nve_x(); // may be overwritten by child classes + virtual void nve_x(); // may be overwritten by child classes virtual void nve_v(); virtual void nh_v_press(); virtual void nh_v_temp(); @@ -140,24 +140,24 @@ class FixTGNHDrude : public Fix { void compute_press_target(); void nh_omega_dot(); - - class FixDrude * fix_drude; - int n_mol; // number of molecules in the system + class FixDrude *fix_drude; + int n_mol; // number of molecules in the system double *mass_mol; - double dof_mol, dof_int, dof_drude; // DOFs of different modes in the fix group + double dof_mol, dof_int, dof_drude; // DOFs of different modes in the fix group void setup_mol_mass_dof(); double **v_mol, **v_mol_tmp; - void compute_temp_mol_int_drude(bool); // calculate the temperatures of three sets of DOFs + void compute_temp_mol_int_drude(bool); // calculate the temperatures of three sets of DOFs bool temp_computed_end_of_step = false; double tdrude_target, tdrude_freq; double t_mol, t_int, t_drude; double ke2mol, ke2int, ke2drude; double ke2mol_target, ke2int_target, ke2drude_target; double factor_eta_mol, factor_eta_int, factor_eta_drude; - double propagate(double *, double *, double *, const double *, const double &, const double &, const double &) const; + double propagate(double *, double *, double *, const double *, const double &, const double &, + const double &) const; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-DRUDE/fix_tgnpt_drude.h b/src/USER-DRUDE/fix_tgnpt_drude.h index d5cf64cf79..fd200156b0 100644 --- a/src/USER-DRUDE/fix_tgnpt_drude.h +++ b/src/USER-DRUDE/fix_tgnpt_drude.h @@ -30,7 +30,7 @@ class FixTGNPTDrude : public FixTGNHDrude { ~FixTGNPTDrude() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DRUDE/fix_tgnvt_drude.h b/src/USER-DRUDE/fix_tgnvt_drude.h index ab372570fa..f5958fadc4 100644 --- a/src/USER-DRUDE/fix_tgnvt_drude.h +++ b/src/USER-DRUDE/fix_tgnvt_drude.h @@ -24,13 +24,13 @@ FixStyle(tgnvt/drude,FixTGNVTDrude); namespace LAMMPS_NS { -class FixTGNVTDrude: public FixTGNHDrude { +class FixTGNVTDrude : public FixTGNHDrude { public: FixTGNVTDrude(class LAMMPS *, int, char **); ~FixTGNVTDrude() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DRUDE/pair_coul_tt.h b/src/USER-DRUDE/pair_coul_tt.h index 4e235109f5..c4890ef542 100644 --- a/src/USER-DRUDE/pair_coul_tt.h +++ b/src/USER-DRUDE/pair_coul_tt.h @@ -24,7 +24,7 @@ PairStyle(coul/tt,PairCoulTT); namespace LAMMPS_NS { -class PairCoulTT: public Pair { +class PairCoulTT : public Pair { public: PairCoulTT(class LAMMPS *); virtual ~PairCoulTT(); @@ -43,15 +43,15 @@ class PairCoulTT: public Pair { protected: int n_global; double cut_global; - double **cut,**scale; - double **b,**c; + double **cut, **scale; + double **b, **c; int **ntt; - class FixDrude * fix_drude; + class FixDrude *fix_drude; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.h b/src/USER-DRUDE/pair_lj_cut_thole_long.h index 43c3a3378f..dcd4a77223 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.h +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.h @@ -44,23 +44,23 @@ class PairLJCutTholeLong : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; double *cut_respa; - double qdist; // TIP4P distance from O site to negative charge + double qdist; // TIP4P distance from O site to negative charge double g_ewald; double thole_global; double cut_global; - double **cut,**scale; - double **polar,**thole,**ascreen; + double **cut, **scale; + double **polar, **thole, **ascreen; class FixDrude *fix_drude; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-DRUDE/pair_thole.h b/src/USER-DRUDE/pair_thole.h index 01699a0218..253c92e7aa 100644 --- a/src/USER-DRUDE/pair_thole.h +++ b/src/USER-DRUDE/pair_thole.h @@ -43,14 +43,14 @@ class PairThole : public Pair { protected: double thole_global; double cut_global; - double **cut,**scale; - double **polar,**thole,**ascreen; - class FixDrude * fix_drude; + double **cut, **scale; + double **polar, **thole, **ascreen; + class FixDrude *fix_drude; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/atom_vec_electron.h b/src/USER-EFF/atom_vec_electron.h index 6a445d8774..2d731e82e2 100644 --- a/src/USER-EFF/atom_vec_electron.h +++ b/src/USER-EFF/atom_vec_electron.h @@ -35,12 +35,12 @@ class AtomVecElectron : public AtomVec { int property_atom(char *); void pack_property_atom(int, double *, int, int); -private: + private: int *spin; - double *eradius,*ervel,*erforce; + double *eradius, *ervel, *erforce; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/compute_ke_atom_eff.h b/src/USER-EFF/compute_ke_atom_eff.h index d2285e0c64..1425b8cade 100644 --- a/src/USER-EFF/compute_ke_atom_eff.h +++ b/src/USER-EFF/compute_ke_atom_eff.h @@ -11,7 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ - #ifdef COMPUTE_CLASS // clang-format off ComputeStyle(ke/atom/eff,ComputeKEAtomEff); @@ -38,7 +37,7 @@ class ComputeKEAtomEff : public Compute { double *ke; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/compute_ke_eff.h b/src/USER-EFF/compute_ke_eff.h index bd001a08d1..7d2c2b0c2a 100644 --- a/src/USER-EFF/compute_ke_eff.h +++ b/src/USER-EFF/compute_ke_eff.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class ComputeKEEff : public Compute { public: ComputeKEEff(class LAMMPS *, int, char **); - ~ComputeKEEff() {}; + ~ComputeKEEff(){}; void init(); double compute_scalar(); @@ -35,7 +35,7 @@ class ComputeKEEff : public Compute { double pfactor; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/compute_temp_deform_eff.h b/src/USER-EFF/compute_temp_deform_eff.h index 1f8db39a6f..b591057352 100644 --- a/src/USER-EFF/compute_temp_deform_eff.h +++ b/src/USER-EFF/compute_temp_deform_eff.h @@ -41,14 +41,14 @@ class ComputeTempDeformEff : public Compute { protected: double tfactor; - double vbias[3]; // stored velocity bias for one atom - double **vbiasall; // stored velocity bias for all atoms - int maxbias; // size of vbiasall array + double vbias[3]; // stored velocity bias for one atom + double **vbiasall; // stored velocity bias for all atoms + int maxbias; // size of vbiasall array virtual void dof_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/compute_temp_eff.h b/src/USER-EFF/compute_temp_eff.h index 9b8d98b468..a5e72ab97d 100644 --- a/src/USER-EFF/compute_temp_eff.h +++ b/src/USER-EFF/compute_temp_eff.h @@ -39,7 +39,7 @@ class ComputeTempEff : public Compute { void dof_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/compute_temp_region_eff.h b/src/USER-EFF/compute_temp_region_eff.h index e616462745..d5d39393a0 100644 --- a/src/USER-EFF/compute_temp_region_eff.h +++ b/src/USER-EFF/compute_temp_region_eff.h @@ -46,7 +46,7 @@ class ComputeTempRegionEff : public Compute { char *idregion; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/fix_langevin_eff.h b/src/USER-EFF/fix_langevin_eff.h index 7779cb5837..c24d1cd81c 100644 --- a/src/USER-EFF/fix_langevin_eff.h +++ b/src/USER-EFF/fix_langevin_eff.h @@ -39,7 +39,7 @@ class FixLangevinEff : public FixLangevin { void post_force_tally(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/fix_nh_eff.h b/src/USER-EFF/fix_nh_eff.h index b98a4fa481..ba90ba0159 100644 --- a/src/USER-EFF/fix_nh_eff.h +++ b/src/USER-EFF/fix_nh_eff.h @@ -29,6 +29,6 @@ class FixNHEff : public FixNH { virtual void nh_v_temp(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-EFF/fix_nph_eff.h b/src/USER-EFF/fix_nph_eff.h index 7007289428..8b07a1f23d 100644 --- a/src/USER-EFF/fix_nph_eff.h +++ b/src/USER-EFF/fix_nph_eff.h @@ -30,7 +30,7 @@ class FixNPHEff : public FixNHEff { ~FixNPHEff() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/fix_npt_eff.h b/src/USER-EFF/fix_npt_eff.h index 88af23a80a..b44521b0c4 100644 --- a/src/USER-EFF/fix_npt_eff.h +++ b/src/USER-EFF/fix_npt_eff.h @@ -30,7 +30,7 @@ class FixNPTEff : public FixNHEff { ~FixNPTEff() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/fix_nve_eff.h b/src/USER-EFF/fix_nve_eff.h index 367cceadf3..2a27ea4ac5 100644 --- a/src/USER-EFF/fix_nve_eff.h +++ b/src/USER-EFF/fix_nve_eff.h @@ -36,12 +36,12 @@ class FixNVEEff : public Fix { void reset_dt(); protected: - double dtv,dtf; + double dtv, dtf; double *step_respa; int mass_require; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/fix_nvt_eff.h b/src/USER-EFF/fix_nvt_eff.h index 7b97b583a4..50999fb7a8 100644 --- a/src/USER-EFF/fix_nvt_eff.h +++ b/src/USER-EFF/fix_nvt_eff.h @@ -30,7 +30,7 @@ class FixNVTEff : public FixNHEff { ~FixNVTEff() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/fix_nvt_sllod_eff.h b/src/USER-EFF/fix_nvt_sllod_eff.h index 6284ee9174..b7cb6d5c42 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.h +++ b/src/USER-EFF/fix_nvt_sllod_eff.h @@ -36,7 +36,7 @@ class FixNVTSllodEff : public FixNHEff { void nh_v_temp(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/fix_temp_rescale_eff.h b/src/USER-EFF/fix_temp_rescale_eff.h index 7d37e51753..22282fbaee 100644 --- a/src/USER-EFF/fix_temp_rescale_eff.h +++ b/src/USER-EFF/fix_temp_rescale_eff.h @@ -37,15 +37,15 @@ class FixTempRescaleEff : public Fix { protected: int which; - double t_start,t_stop,t_window; - double fraction,energy,efactor; + double t_start, t_stop, t_window; + double fraction, energy, efactor; char *id_temp; class Compute *temperature; int tflag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/pair_eff_cut.h b/src/USER-EFF/pair_eff_cut.h index f75c0ff4ed..c3cd07bab4 100644 --- a/src/USER-EFF/pair_eff_cut.h +++ b/src/USER-EFF/pair_eff_cut.h @@ -50,19 +50,19 @@ class PairEffCut : public Pair { double cut_global; double **cut; int ecp_type[100]; - double PAULI_CORE_A[100],PAULI_CORE_B[100],PAULI_CORE_C[100]; - double PAULI_CORE_D[100],PAULI_CORE_E[100]; + double PAULI_CORE_A[100], PAULI_CORE_B[100], PAULI_CORE_C[100]; + double PAULI_CORE_D[100], PAULI_CORE_E[100]; double hhmss2e, h2e; int nmax; - double *min_eradius,*min_erforce; + double *min_eradius, *min_erforce; void allocate(); void virial_eff_compute(); void ev_tally_eff(int, int, int, int, double, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-EFF/pair_eff_inline.h b/src/USER-EFF/pair_eff_inline.h index 4971b3d6ce..2b0198a56b 100644 --- a/src/USER-EFF/pair_eff_inline.h +++ b/src/USER-EFF/pair_eff_inline.h @@ -27,146 +27,134 @@ namespace LAMMPS_NS { // error arrays -double E1[] = -{ -1.483110564084803581889448079057, --3.01071073386594942470731046311E-1, -6.8994830689831566246603180718E-2, --1.3916271264722187682546525687E-2, -2.420799522433463662891678239E-3, --3.65863968584808644649382577E-4, -4.8620984432319048282887568E-5, --5.749256558035684835054215E-6, -6.11324357843476469706758E-7, --5.8991015312958434390846E-8, -5.207009092068648240455E-9, --4.23297587996554326810E-10, -3.1881135066491749748E-11, --2.236155018832684273E-12, -1.46732984799108492E-13, --9.044001985381747E-15, -5.25481371547092E-16, --2.8874261222849E-17, -1.504785187558E-18, --7.4572892821E-20, -3.522563810E-21, --1.58944644E-22, -6.864365E-24, --2.84257E-25, -1.1306E-26, --4.33E-28, -1.6E-29, --1.0E-30 -}; +double E1[] = {1.483110564084803581889448079057, + -3.01071073386594942470731046311E-1, + 6.8994830689831566246603180718E-2, + -1.3916271264722187682546525687E-2, + 2.420799522433463662891678239E-3, + -3.65863968584808644649382577E-4, + 4.8620984432319048282887568E-5, + -5.749256558035684835054215E-6, + 6.11324357843476469706758E-7, + -5.8991015312958434390846E-8, + 5.207009092068648240455E-9, + -4.23297587996554326810E-10, + 3.1881135066491749748E-11, + -2.236155018832684273E-12, + 1.46732984799108492E-13, + -9.044001985381747E-15, + 5.25481371547092E-16, + -2.8874261222849E-17, + 1.504785187558E-18, + -7.4572892821E-20, + 3.522563810E-21, + -1.58944644E-22, + 6.864365E-24, + -2.84257E-25, + 1.1306E-26, + -4.33E-28, + 1.6E-29, + -1.0E-30}; -double E2[] = -{ -1.077977852072383151168335910348, --2.6559890409148673372146500904E-2, --1.487073146698099509605046333E-3, --1.38040145414143859607708920E-4, --1.1280303332287491498507366E-5, --1.172869842743725224053739E-6, --1.03476150393304615537382E-7, --1.1899114085892438254447E-8, --1.016222544989498640476E-9, --1.37895716146965692169E-10, --9.369613033737303335E-12, --1.918809583959525349E-12, --3.7573017201993707E-14, --3.7053726026983357E-14, -2.627565423490371E-15, --1.121322876437933E-15, -1.84136028922538E-16, --4.9130256574886E-17, -1.0704455167373E-17, --2.671893662405E-18, -6.49326867976E-19, --1.65399353183E-19, -4.2605626604E-20, --1.1255840765E-20, -3.025617448E-21, --8.29042146E-22, -2.31049558E-22, --6.5469511E-23, -1.8842314E-23, --5.504341E-24, -1.630950E-24, --4.89860E-25, -1.49054E-25, --4.5922E-26, -1.4318E-26, --4.516E-27, -1.440E-27, --4.64E-28, -1.51E-28, --5.0E-29, -1.7E-29, --6.0E-30, -2.0E-30, --1.0E-30 -}; +double E2[] = {1.077977852072383151168335910348, + -2.6559890409148673372146500904E-2, + -1.487073146698099509605046333E-3, + -1.38040145414143859607708920E-4, + -1.1280303332287491498507366E-5, + -1.172869842743725224053739E-6, + -1.03476150393304615537382E-7, + -1.1899114085892438254447E-8, + -1.016222544989498640476E-9, + -1.37895716146965692169E-10, + -9.369613033737303335E-12, + -1.918809583959525349E-12, + -3.7573017201993707E-14, + -3.7053726026983357E-14, + 2.627565423490371E-15, + -1.121322876437933E-15, + 1.84136028922538E-16, + -4.9130256574886E-17, + 1.0704455167373E-17, + -2.671893662405E-18, + 6.49326867976E-19, + -1.65399353183E-19, + 4.2605626604E-20, + -1.1255840765E-20, + 3.025617448E-21, + -8.29042146E-22, + 2.31049558E-22, + -6.5469511E-23, + 1.8842314E-23, + -5.504341E-24, + 1.630950E-24, + -4.89860E-25, + 1.49054E-25, + -4.5922E-26, + 1.4318E-26, + -4.516E-27, + 1.440E-27, + -4.64E-28, + 1.51E-28, + -5.0E-29, + 1.7E-29, + -6.0E-30, + 2.0E-30, + -1.0E-30}; -double DE1[] = -{ --0.689379974848418501361491576718, -0.295939056851161774752959335568, --0.087237828075228616420029484096, -0.019959734091835509766546612696, --0.003740200486895490324750329974, -0.000593337912367800463413186784, --0.000081560801047403878256504204, -9.886099179971884018535968E-6, --1.071209234904290565745194E-6, -1.0490945447626050322784E-7, --9.370959271038746709966E-9, -7.6927263488753841874E-10, --5.8412335114551520146E-11, -4.125393291736424788E-12, --2.72304624901729048E-13, -1.6869717361387012E-14, --9.84565340276638E-16, -5.4313471880068E-17, --2.840458699772E-18, -1.4120512798E-19, --6.688772574E-21, -3.0257558E-22, --1.3097526E-23, -5.4352E-25, --2.1704E-26, -8.32E-28, --5.4E-29 -}; +double DE1[] = {-0.689379974848418501361491576718, + 0.295939056851161774752959335568, + -0.087237828075228616420029484096, + 0.019959734091835509766546612696, + -0.003740200486895490324750329974, + 0.000593337912367800463413186784, + -0.000081560801047403878256504204, + 9.886099179971884018535968E-6, + -1.071209234904290565745194E-6, + 1.0490945447626050322784E-7, + -9.370959271038746709966E-9, + 7.6927263488753841874E-10, + -5.8412335114551520146E-11, + 4.125393291736424788E-12, + -2.72304624901729048E-13, + 1.6869717361387012E-14, + -9.84565340276638E-16, + 5.4313471880068E-17, + -2.840458699772E-18, + 1.4120512798E-19, + -6.688772574E-21, + 3.0257558E-22, + -1.3097526E-23, + 5.4352E-25, + -2.1704E-26, + 8.32E-28, + -5.4E-29}; -double DE2[] = -{ -0.717710208167480928473053690384, --0.379868973985143305103199928808, -0.125832094465157378967135019248, --0.030917661684228839423081992424, -0.006073689914144320367855343072, --0.000996057789064916825079352632, -0.000140310790466315733723475232, --0.000017328176496070286001302184, -1.90540194670935746397168e-6, --1.8882873760163694937908e-7, -1.703176613666840587056e-8, --1.40955218086201517976e-9, -1.0776816914256065828e-10, --7.656138112778696256e-12, -5.07943557413613792e-13, --3.1608615530282912e-14, -1.852036572003432e-15, --1.02524641430496e-16, -5.37852808112e-18, --2.68128238704e-19, -1.273321788e-20, --5.77335744e-22, -2.504352e-23, --1.0446e-24, -4.16e-26, --2.808e-27 -}; +double DE2[] = {0.717710208167480928473053690384, + -0.379868973985143305103199928808, + 0.125832094465157378967135019248, + -0.030917661684228839423081992424, + 0.006073689914144320367855343072, + -0.000996057789064916825079352632, + 0.000140310790466315733723475232, + -0.000017328176496070286001302184, + 1.90540194670935746397168e-6, + -1.8882873760163694937908e-7, + 1.703176613666840587056e-8, + -1.40955218086201517976e-9, + 1.0776816914256065828e-10, + -7.656138112778696256e-12, + 5.07943557413613792e-13, + -3.1608615530282912e-14, + 1.852036572003432e-15, + -1.02524641430496e-16, + 5.37852808112e-18, + -2.68128238704e-19, + 1.273321788e-20, + -5.77335744e-22, + 2.504352e-23, + -1.0446e-24, + 4.16e-26, + -2.808e-27}; // inline functions for performance @@ -177,13 +165,14 @@ inline double ipoly02(double x) /* P(x) in the range x > 2 */ int i; double b0, b1, b2; - b1 = 0.0; b0 = 0.0; x *= 2; - for (i = ERF_TERMS2; i >= 0; i--) - { - b2 = b1; - b1 = b0; - b0 = x * b1 - b2 + E2[i]; - } + b1 = 0.0; + b0 = 0.0; + x *= 2; + for (i = ERF_TERMS2; i >= 0; i--) { + b2 = b1; + b1 = b0; + b0 = x * b1 - b2 + E2[i]; + } return 0.5 * (b0 - b2); } @@ -195,13 +184,14 @@ inline double ipoly1(double x) int i; double b0, b1, b2; - b1 = 0.0; b0 = 0.0; x *= 2; - for (i = DERF_TERMS; i >= 0; i--) - { - b2 = b1; - b1 = b0; - b0 = x * b1 - b2 + DE1[i]; - } + b1 = 0.0; + b0 = 0.0; + x *= 2; + for (i = DERF_TERMS; i >= 0; i--) { + b2 = b1; + b1 = b0; + b0 = x * b1 - b2 + DE1[i]; + } return 0.5 * (b0 - b2); } @@ -213,13 +203,14 @@ inline double ipoly01(double x) int i; double b0, b1, b2; - b1 = 0.0; b0 = 0.0; x *= 2; - for (i = ERF_TERMS1; i >= 0; i--) - { - b2 = b1; - b1 = b0; - b0 = x * b1 - b2 + E1[i]; - } + b1 = 0.0; + b0 = 0.0; + x *= 2; + for (i = ERF_TERMS1; i >= 0; i--) { + b2 = b1; + b1 = b0; + b0 = x * b1 - b2 + E1[i]; + } return 0.5 * (b0 - b2); } @@ -230,28 +221,25 @@ inline double ierfoverx1(double x, double *df) // Computes Erf(x)/x and its first derivative double t, f; - double x2; // x squared + double x2; // x squared double exp_term, recip_x; - if (x < 2.0) - { - /* erf(x) = x * y(t) */ - /* t = 2 * (x/2)^2 - 1. */ - t = 0.5 * x * x - 1; - f = ipoly01(t); - *df = ipoly1(t) * x; - } - else - { - /* erf(x) = 1 - exp(-x^2)/x * y(t) */ - /* t = (10.5 - x^2) / (2.5 + x^2) */ - x2 = x * x; - t = (10.5 - x2) / (2.5 + x2); - exp_term = exp(-x2); - recip_x = 1.0 / x; - f = 1.0 / x - (exp_term / x2) * ipoly02(t); - *df = (1.12837916709551257389615890312 * exp_term - f) * recip_x; - } + if (x < 2.0) { + /* erf(x) = x * y(t) */ + /* t = 2 * (x/2)^2 - 1. */ + t = 0.5 * x * x - 1; + f = ipoly01(t); + *df = ipoly1(t) * x; + } else { + /* erf(x) = 1 - exp(-x^2)/x * y(t) */ + /* t = (10.5 - x^2) / (2.5 + x^2) */ + x2 = x * x; + t = (10.5 - x2) / (2.5 + x2); + exp_term = exp(-x2); + recip_x = 1.0 / x; + f = 1.0 / x - (exp_term / x2) * ipoly02(t); + *df = (1.12837916709551257389615890312 * exp_term - f) * recip_x; + } return f; } @@ -273,8 +261,7 @@ inline void ElecNucNuc(double q, double rc, double *ecoul, double *frc) /* ---------------------------------------------------------------------- */ -inline void ElecNucElec(double q, double rc, double re1, - double *ecoul, double *frc, double *fre1) +inline void ElecNucElec(double q, double rc, double re1, double *ecoul, double *frc, double *fre1) { double a, arc; double coeff_a; @@ -302,9 +289,8 @@ inline void ElecNucElec(double q, double rc, double re1, /* ---------------------------------------------------------------------- */ -inline void ElecElecElec(double rc, double re1, double re2, - double *ecoul, double *frc, double *fre1, - double *fre2) +inline void ElecElecElec(double rc, double re1, double re2, double *ecoul, double *frc, + double *fre1, double *fre2) { double a, arc, re, fre; double coeff_a; @@ -347,7 +333,7 @@ inline void ElecCoreNuc(double q, double rc, double re1, double *ecoul, double * double coeff_a; double E, dEdr, df, f; - coeff_a = 1.4142135623730951; /* sqrt(2) */ + coeff_a = 1.4142135623730951; /* sqrt(2) */ a = coeff_a / re1; arc = a * rc; @@ -361,8 +347,7 @@ inline void ElecCoreNuc(double q, double rc, double re1, double *ecoul, double * /* ---------------------------------------------------------------------- */ -inline void ElecCoreCore(double q, double rc, double re1, double re2, - double *ecoul, double *frc) +inline void ElecCoreCore(double q, double rc, double re1, double re2, double *ecoul, double *frc) { double a, arc, re; double coeff_a; @@ -384,10 +369,10 @@ inline void ElecCoreCore(double q, double rc, double re1, double re2, /* ---------------------------------------------------------------------- */ -inline void ElecCoreElec(double q, double rc, double re1, double re2, - double *ecoul, double *frc, double *fre2) +inline void ElecCoreElec(double q, double rc, double re1, double re2, double *ecoul, double *frc, + double *fre2) { - double a,arc, re; + double a, arc, re; double coeff_a; double E, dEdr, dEdr2, f, df, fre; @@ -419,8 +404,7 @@ inline void ElecCoreElec(double q, double rc, double re1, double re2, /* ---------------------------------------------------------------------- */ -inline void PauliElecElec(int samespin, double rc, - double re1, double re2, double *epauli, +inline void PauliElecElec(int samespin, double rc, double re1, double re2, double *epauli, double *frc, double *fre1, double *fre2) { double ree, rem; @@ -429,30 +413,31 @@ inline void PauliElecElec(int samespin, double rc, double dTdr1, dTdr2, dTdr; double O, dOdS, ratio; - re1 *= PAULI_RE; re2 *= PAULI_RE; rc *= PAULI_RC; + re1 *= PAULI_RE; + re2 *= PAULI_RE; + rc *= PAULI_RC; ree = re1 * re1 + re2 * re2; rem = re1 * re1 - re2 * re2; - S = (2.82842712474619 / pow((re2 / re1 + re1 / re2), 1.5)) * - exp(-rc * rc / ree); + S = (2.82842712474619 / pow((re2 / re1 + re1 / re2), 1.5)) * exp(-rc * rc / ree); - t1 = 1.5 * (1 / (re1 * re1) + 1 / (re2 * re2)); - t2 = 2.0 * (3 * ree - 2 * rc * rc) / (ree * ree); + t1 = 1.5 * (1 / (re1 * re1) + 1 / (re2 * re2)); + t2 = 2.0 * (3 * ree - 2 * rc * rc) / (ree * ree); tt = t1 - t2; dSdr1 = (-1.5 / re1) * (rem / ree) + 2 * re1 * rc * rc / (ree * ree); dSdr2 = (1.5 / re2) * (rem / ree) + 2 * re2 * rc * rc / (ree * ree); - dSdr = -2 * rc / ree; - dTdr1 = -3 / (re1 * re1 * re1) - 12 * re1 / (ree * ree) + 8 * re1 * - (-2 * rc * rc + 3 * ree) / (ree * ree * ree); - dTdr2 = -3 / (re2 * re2 * re2) - 12 * re2 / (ree * ree) + 8 * re2 * - (-2 * rc * rc + 3 * ree) / (ree * ree * ree); - dTdr = 8 * rc / (ree * ree); + dSdr = -2 * rc / ree; + dTdr1 = -3 / (re1 * re1 * re1) - 12 * re1 / (ree * ree) + + 8 * re1 * (-2 * rc * rc + 3 * ree) / (ree * ree * ree); + dTdr2 = -3 / (re2 * re2 * re2) - 12 * re2 / (ree * ree) + + 8 * re2 * (-2 * rc * rc + 3 * ree) / (ree * ree * ree); + dTdr = 8 * rc / (ree * ree); if (samespin == 1) { O = S * S / (1.0 - S * S) + (1 - PAULI_RHO) * S * S / (1.0 + S * S); dOdS = 2 * S / ((1.0 - S * S) * (1.0 - S * S)) + - (1 - PAULI_RHO) * 2 * S / ((1.0 + S * S) * (1.0 + S * S)); + (1 - PAULI_RHO) * 2 * S / ((1.0 + S * S) * (1.0 + S * S)); } else { O = -PAULI_RHO * S * S / (1.0 + S * S); dOdS = -PAULI_RHO * 2 * S / ((1.0 + S * S) * (1.0 + S * S)); @@ -461,14 +446,14 @@ inline void PauliElecElec(int samespin, double rc, ratio = tt * dOdS * S; *fre1 -= PAULI_RE * (dTdr1 * O + ratio * dSdr1); *fre2 -= PAULI_RE * (dTdr2 * O + ratio * dSdr2); - *frc -= PAULI_RC * (dTdr * O + ratio * dSdr); - *epauli += tt*O; + *frc -= PAULI_RC * (dTdr * O + ratio * dSdr); + *epauli += tt * O; } /* ---------------------------------------------------------------------- */ -inline void PauliCoreElec(double rc, double re2, double *epauli, double *frc, - double *fre2, double PAULI_CORE_A, double PAULI_CORE_B, double PAULI_CORE_C) +inline void PauliCoreElec(double rc, double re2, double *epauli, double *frc, double *fre2, + double PAULI_CORE_A, double PAULI_CORE_B, double PAULI_CORE_C) { double E, dEdrc, dEdre2, rcsq, ssq; @@ -477,11 +462,12 @@ inline void PauliCoreElec(double rc, double re2, double *epauli, double *frc, E = PAULI_CORE_A * exp((-PAULI_CORE_B * rcsq) / (ssq + PAULI_CORE_C)); - dEdrc = -2 * PAULI_CORE_A * PAULI_CORE_B * rc * exp(-PAULI_CORE_B * rcsq / - (ssq + PAULI_CORE_C)) / (ssq + PAULI_CORE_C); + dEdrc = -2 * PAULI_CORE_A * PAULI_CORE_B * rc * exp(-PAULI_CORE_B * rcsq / (ssq + PAULI_CORE_C)) / + (ssq + PAULI_CORE_C); - dEdre2 = 2 * PAULI_CORE_A * PAULI_CORE_B * re2 * rcsq * exp(-PAULI_CORE_B * rcsq / - (ssq + PAULI_CORE_C)) / ((PAULI_CORE_C + ssq)*(PAULI_CORE_C + ssq)); + dEdre2 = 2 * PAULI_CORE_A * PAULI_CORE_B * re2 * rcsq * + exp(-PAULI_CORE_B * rcsq / (ssq + PAULI_CORE_C)) / + ((PAULI_CORE_C + ssq) * (PAULI_CORE_C + ssq)); *epauli += E; *frc -= dEdrc; @@ -490,34 +476,32 @@ inline void PauliCoreElec(double rc, double re2, double *epauli, double *frc, /* ---------------------------------------------------------------------- */ -inline void PauliCorePElec(double rc, double re2, double *epauli, double *frc, - double *fre2, double PAULI_CORE_P_A, - double PAULI_CORE_P_B, double PAULI_CORE_P_C, - double PAULI_CORE_P_D, double PAULI_CORE_P_E) +inline void PauliCorePElec(double rc, double re2, double *epauli, double *frc, double *fre2, + double PAULI_CORE_P_A, double PAULI_CORE_P_B, double PAULI_CORE_P_C, + double PAULI_CORE_P_D, double PAULI_CORE_P_E) { double E, dEdrc, dEdre2; - E = PAULI_CORE_P_A * - pow((2.0 / (PAULI_CORE_P_B / re2 + re2 / PAULI_CORE_P_B)), 5.0) * - pow((rc - PAULI_CORE_P_C * re2), 2.0) * exp(-PAULI_CORE_P_D * - pow((rc - PAULI_CORE_P_C * re2), 2.0) / (PAULI_CORE_P_E + re2 * re2)); + E = PAULI_CORE_P_A * pow((2.0 / (PAULI_CORE_P_B / re2 + re2 / PAULI_CORE_P_B)), 5.0) * + pow((rc - PAULI_CORE_P_C * re2), 2.0) * + exp(-PAULI_CORE_P_D * pow((rc - PAULI_CORE_P_C * re2), 2.0) / (PAULI_CORE_P_E + re2 * re2)); - dEdrc = PAULI_CORE_P_A * - pow((2.0 / (PAULI_CORE_P_B / re2 + re2 / PAULI_CORE_P_B)), 5.0) * - 2.0 * (rc - PAULI_CORE_P_C * re2) * exp(-PAULI_CORE_P_D * - pow((rc - PAULI_CORE_P_C * re2), 2.0) / (PAULI_CORE_P_E + re2 * re2)) - + E * (-PAULI_CORE_P_D * 2.0 * (rc - PAULI_CORE_P_C * re2) / - (PAULI_CORE_P_E + re2 * re2)); + dEdrc = PAULI_CORE_P_A * pow((2.0 / (PAULI_CORE_P_B / re2 + re2 / PAULI_CORE_P_B)), 5.0) * 2.0 * + (rc - PAULI_CORE_P_C * re2) * + exp(-PAULI_CORE_P_D * pow((rc - PAULI_CORE_P_C * re2), 2.0) / + (PAULI_CORE_P_E + re2 * re2)) + + E * (-PAULI_CORE_P_D * 2.0 * (rc - PAULI_CORE_P_C * re2) / (PAULI_CORE_P_E + re2 * re2)); - dEdre2 = E * (-5.0 / (PAULI_CORE_P_B / re2 + re2 / PAULI_CORE_P_B) * - (-PAULI_CORE_P_B / (re2 * re2) + 1.0 / PAULI_CORE_P_B)) - + PAULI_CORE_P_A * - pow((2.0 / (PAULI_CORE_P_B / re2 + re2 / PAULI_CORE_P_B)), 5.0) * - 2.0 * (rc - PAULI_CORE_P_C * re2) * (-PAULI_CORE_P_C) * - exp(-PAULI_CORE_P_D * pow((rc - PAULI_CORE_P_C * re2), 2.0) / - (PAULI_CORE_P_E + re2 * re2)) + E * (2.0 * PAULI_CORE_P_D * - (rc - PAULI_CORE_P_C * re2) * (PAULI_CORE_P_C * PAULI_CORE_P_E + - rc * re2) / pow((PAULI_CORE_P_E + re2 * re2), 2.0)); + dEdre2 = E * + (-5.0 / (PAULI_CORE_P_B / re2 + re2 / PAULI_CORE_P_B) * + (-PAULI_CORE_P_B / (re2 * re2) + 1.0 / PAULI_CORE_P_B)) + + PAULI_CORE_P_A * pow((2.0 / (PAULI_CORE_P_B / re2 + re2 / PAULI_CORE_P_B)), 5.0) * 2.0 * + (rc - PAULI_CORE_P_C * re2) * (-PAULI_CORE_P_C) * + exp(-PAULI_CORE_P_D * pow((rc - PAULI_CORE_P_C * re2), 2.0) / + (PAULI_CORE_P_E + re2 * re2)) + + E * + (2.0 * PAULI_CORE_P_D * (rc - PAULI_CORE_P_C * re2) * + (PAULI_CORE_P_C * PAULI_CORE_P_E + rc * re2) / pow((PAULI_CORE_P_E + re2 * re2), 2.0)); *epauli += E; *frc -= dEdrc; @@ -526,8 +510,8 @@ inline void PauliCorePElec(double rc, double re2, double *epauli, double *frc, /* ---------------------------------------------------------------------- */ -inline void RForce(double dx, double dy, double dz, - double rc, double force, double *fx, double *fy, double *fz) +inline void RForce(double dx, double dy, double dz, double rc, double force, double *fx, double *fy, + double *fz) { force /= rc; *fx = force * dx; @@ -537,22 +521,29 @@ inline void RForce(double dx, double dy, double dz, /* ---------------------------------------------------------------------- */ -inline void SmallRForce(double dx, double dy, double dz, - double rc, double force, - double *fx, double *fy, double *fz) +inline void SmallRForce(double dx, double dy, double dz, double rc, double force, double *fx, + double *fy, double *fz) { /* Handles case where rc is small to avoid division by zero */ if (rc > 0.000001) { force /= rc; - *fx = force * dx; *fy = force * dy; *fz = force * dz; + *fx = force * dx; + *fy = force * dy; + *fz = force * dz; } else { - if (dx != 0) *fx = force / sqrt(1 + (dy * dy + dz * dz) / (dx * dx)); - else *fx = 0.0; - if (dy != 0) *fy = force / sqrt(1 + (dx * dx + dz * dz) / (dy * dy)); - else *fy = 0.0; - if (dz != 0) *fz = force / sqrt(1 + (dx * dx + dy * dy) / (dz * dz)); - else *fz = 0.0; + if (dx != 0) + *fx = force / sqrt(1 + (dy * dy + dz * dz) / (dx * dx)); + else + *fx = 0.0; + if (dy != 0) + *fy = force / sqrt(1 + (dx * dx + dz * dz) / (dy * dy)); + else + *fy = 0.0; + if (dz != 0) + *fz = force / sqrt(1 + (dx * dx + dy * dy) / (dz * dz)); + else + *fz = 0.0; // if (dx < 0) *fx = -*fx; // if (dy < 0) *fy = -*fy; // if (dz < 0) *fz = -*fz; @@ -583,4 +574,4 @@ inline double dcutoff(double x) return (((140 * x - 420) * x + 420) * x - 140) * x * x * x; } -} +} // namespace LAMMPS_NS diff --git a/src/USER-FEP/compute_fep.h b/src/USER-FEP/compute_fep.h index 302a3d19e2..ce38ea84bc 100644 --- a/src/USER-FEP/compute_fep.h +++ b/src/USER-FEP/compute_fep.h @@ -47,22 +47,22 @@ class ComputeFEP : public Compute { int nmax; double *q_orig; double **f_orig; - double eng_vdwl_orig,eng_coul_orig; + double eng_vdwl_orig, eng_coul_orig; double pvirial_orig[6]; - double *peatom_orig,**pvatom_orig; + double *peatom_orig, **pvatom_orig; double energy_orig; double kvirial_orig[6]; - double *keatom_orig,**kvatom_orig; + double *keatom_orig, **kvatom_orig; class Fix *fixgpu; struct Perturb { - int which,ivar; + int which, ivar; char *var; - char *pstyle,*pparam; - int ilo,ihi,jlo,jhi; + char *pstyle, *pparam; + int ilo, ihi, jlo, jhi; int pdim; - double **array,**array_orig; + double **array, **array_orig; int aparam; }; @@ -78,7 +78,7 @@ class ComputeFEP : public Compute { void restore_qfev(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/fix_adapt_fep.h b/src/USER-FEP/fix_adapt_fep.h index 8bc0b95a4a..0c20c83047 100644 --- a/src/USER-FEP/fix_adapt_fep.h +++ b/src/USER-FEP/fix_adapt_fep.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class FixAdaptFEP : public Fix { public: - int diamflag; // 1 if atom diameters will vary, for AtomVecGranular + int diamflag; // 1 if atom diameters will vary, for AtomVecGranular int chgflag; FixAdaptFEP(class LAMMPS *, int, char **); @@ -37,25 +37,25 @@ class FixAdaptFEP : public Fix { void setup_pre_force(int); void pre_force(int); void post_run(); - void setup_pre_force_respa(int,int); - void pre_force_respa(int,int,int); + void setup_pre_force_respa(int, int); + void pre_force_respa(int, int, int); void set_arrays(int); private: - int nadapt,resetflag,scaleflag,afterflag; + int nadapt, resetflag, scaleflag, afterflag; int anypair; int nlevels_respa; - char *id_fix_diam,*id_fix_chg; - class FixStore *fix_diam,*fix_chg; + char *id_fix_diam, *id_fix_chg; + class FixStore *fix_diam, *fix_chg; struct Adapt { - int which,ivar; + int which, ivar; char *var; - char *pstyle,*pparam; - int ilo,ihi,jlo,jhi; + char *pstyle, *pparam; + int ilo, ihi, jlo, jhi; int pdim; - double *scalar,scalar_orig; - double **array,**array_orig; + double *scalar, scalar_orig; + double **array, **array_orig; int aparam; }; @@ -66,7 +66,7 @@ class FixAdaptFEP : public Fix { void restore_settings(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_coul_cut_soft.h b/src/USER-FEP/pair_coul_cut_soft.h index 457dd8f99e..3e5388c604 100644 --- a/src/USER-FEP/pair_coul_cut_soft.h +++ b/src/USER-FEP/pair_coul_cut_soft.h @@ -52,7 +52,7 @@ class PairCoulCutSoft : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_coul_long_soft.h b/src/USER-FEP/pair_coul_long_soft.h index 2cc7c482ca..1992689f9d 100644 --- a/src/USER-FEP/pair_coul_long_soft.h +++ b/src/USER-FEP/pair_coul_long_soft.h @@ -41,18 +41,18 @@ class PairCoulLongSoft : public Pair { virtual void *extract(const char *, int &); protected: - double cut_coul,cut_coulsq; + double cut_coul, cut_coulsq; double **scale; double **lambda; double nlambda, alphac; double **lam1, **lam2; - double qdist; // TIP4P distance O to negative charge (compatibility of cutoffs) + double qdist; // TIP4P distance O to negative charge (compatibility of cutoffs) double g_ewald; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h index 46df46ddd7..b14d652acf 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h @@ -49,22 +49,22 @@ class PairLJCharmmCoulLongSoft : public Pair { protected: int implicit; - double cut_lj_inner,cut_lj; - double cut_lj_innersq,cut_ljsq; - double cut_coul,cut_coulsq; + double cut_lj_inner, cut_lj; + double cut_lj_innersq, cut_ljsq; + double cut_coul, cut_coulsq; double cut_bothsq; double denom_lj; - double **epsilon,**sigma,**eps14,**sigma14,**lambda; + double **epsilon, **sigma, **eps14, **sigma14, **lambda; double nlambda, alphalj, alphac; - double **lj1,**lj2,**lj3,**lj4,**offset; - double **lj14_1,**lj14_2,**lj14_3,**lj14_4; + double **lj1, **lj2, **lj3, **lj4, **offset; + double **lj14_1, **lj14_2, **lj14_3, **lj14_4; double *cut_respa; double g_ewald; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h index 750a8ee1f5..74302292c9 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h @@ -43,17 +43,17 @@ class PairLJClass2CoulCutSoft : public Pair { void *extract(const char *, int &); protected: - double cut_lj_global,cut_coul_global; - double **cut_lj,**cut_ljsq; - double **cut_coul,**cut_coulsq; - double **epsilon,**sigma, **lambda; + double cut_lj_global, cut_coul_global; + double **cut_lj, **cut_ljsq; + double **cut_coul, **cut_coulsq; + double **epsilon, **sigma, **lambda; double nlambda, alphalj, alphac; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **lj1, **lj2, **lj3, **lj4, **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.h b/src/USER-FEP/pair_lj_class2_coul_long_soft.h index 3b11e38e9b..b7ae026c0e 100644 --- a/src/USER-FEP/pair_lj_class2_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.h @@ -44,17 +44,17 @@ class PairLJClass2CoulLongSoft : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **epsilon,**sigma, **lambda; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **epsilon, **sigma, **lambda; double nlambda, alphalj, alphac; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **lj1, **lj2, **lj3, **lj4, **offset; double g_ewald; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_lj_class2_soft.h b/src/USER-FEP/pair_lj_class2_soft.h index 778b120279..45cbea0a30 100644 --- a/src/USER-FEP/pair_lj_class2_soft.h +++ b/src/USER-FEP/pair_lj_class2_soft.h @@ -44,12 +44,12 @@ class PairLJClass2Soft : public Pair { double **cut; double **epsilon, **sigma, **lambda; double nlambda, alphalj; - double **lj1,**lj2,**lj3,**offset; + double **lj1, **lj2, **lj3, **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.h b/src/USER-FEP/pair_lj_cut_coul_cut_soft.h index 303829e1a9..bc82a67f97 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.h +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.h @@ -43,17 +43,17 @@ class PairLJCutCoulCutSoft : public Pair { void *extract(const char *, int &); protected: - double cut_lj_global,cut_coul_global; - double **cut_lj,**cut_ljsq; - double **cut_coul,**cut_coulsq; - double **epsilon,**sigma, **lambda; + double cut_lj_global, cut_coul_global; + double **cut_lj, **cut_ljsq; + double **cut_coul, **cut_coulsq; + double **epsilon, **sigma, **lambda; double nlambda, alphalj, alphac; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **lj1, **lj2, **lj3, **lj4, **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.h b/src/USER-FEP/pair_lj_cut_coul_long_soft.h index cef0f1e11b..5618d7d009 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.h @@ -48,19 +48,19 @@ class PairLJCutCoulLongSoft : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **epsilon,**sigma, **lambda; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **epsilon, **sigma, **lambda; double nlambda, alphalj, alphac; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **lj1, **lj2, **lj3, **lj4, **offset; double *cut_respa; - double qdist; // TIP4P distance O to negative charge (compatibility of cutoffs) + double qdist; // TIP4P distance O to negative charge (compatibility of cutoffs) double g_ewald; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_lj_cut_soft.h b/src/USER-FEP/pair_lj_cut_soft.h index 976056f8aa..7350ef646f 100644 --- a/src/USER-FEP/pair_lj_cut_soft.h +++ b/src/USER-FEP/pair_lj_cut_soft.h @@ -49,15 +49,15 @@ class PairLJCutSoft : public Pair { protected: double cut_global; double **cut; - double **epsilon,**sigma, **lambda; + double **epsilon, **sigma, **lambda; double nlambda, alphalj; - double **lj1,**lj2,**lj3,**offset; + double **lj1, **lj2, **lj3, **offset; double *cut_respa; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h index 803c49fbdb..b3f6dd26b6 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h @@ -38,19 +38,19 @@ class PairLJCutTIP4PLongSoft : public PairLJCutCoulLongSoft { virtual double memory_usage(); protected: - int typeH,typeO; // atom types of TIP4P water H and O atoms - int typeA,typeB; // angle and bond types of TIP4P water - double alpha; // geometric constraint parameter for TIP4P + int typeH, typeO; // atom types of TIP4P water H and O atoms + int typeA, typeB; // angle and bond types of TIP4P water + double alpha; // geometric constraint parameter for TIP4P - int nmax; // info on off-oxygen charge sites - int **hneigh; // 0,1 = indices of 2 H associated with O - // 2 = 0 if site loc not yet computed, 1 if yes - double **newsite; // locations of charge sites + int nmax; // info on off-oxygen charge sites + int **hneigh; // 0,1 = indices of 2 H associated with O + // 2 = 0 if site loc not yet computed, 1 if yes + double **newsite; // locations of charge sites void compute_newsite(double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_morse_soft.h b/src/USER-FEP/pair_morse_soft.h index 8a357d9059..1cc7cec4ec 100644 --- a/src/USER-FEP/pair_morse_soft.h +++ b/src/USER-FEP/pair_morse_soft.h @@ -29,7 +29,7 @@ namespace LAMMPS_NS { class PairMorseSoft : public PairMorse { public: - PairMorseSoft(class LAMMPS *lmp) : PairMorse(lmp), lambda(nullptr) {}; + PairMorseSoft(class LAMMPS *lmp) : PairMorse(lmp), lambda(nullptr){}; virtual ~PairMorseSoft(); virtual void compute(int, int); @@ -55,7 +55,7 @@ class PairMorseSoft : public PairMorse { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-FEP/pair_tip4p_long_soft.h b/src/USER-FEP/pair_tip4p_long_soft.h index 397b490185..1435e9b7a5 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.h +++ b/src/USER-FEP/pair_tip4p_long_soft.h @@ -38,19 +38,19 @@ class PairTIP4PLongSoft : public PairCoulLongSoft { virtual double memory_usage(); protected: - int typeH,typeO; // atom types of TIP4P water H and O atoms - int typeA,typeB; // angle and bond types of TIP4P water - double alpha; // geometric constraint parameter for TIP4P + int typeH, typeO; // atom types of TIP4P water H and O atoms + int typeA, typeB; // angle and bond types of TIP4P water + double alpha; // geometric constraint parameter for TIP4P - int nmax; // info on off-oxygen charge sites - int **hneigh; // 0,1 = indices of 2 H associated with O - // 2 = 0 if site loc not yet computed, 1 if yes - double **newsite; // locations of charge sites + int nmax; // info on off-oxygen charge sites + int **hneigh; // 0,1 = indices of 2 H associated with O + // 2 = 0 if site loc not yet computed, 1 if yes + double **newsite; // locations of charge sites void compute_newsite(double *, double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-H5MD/dump_h5md.h b/src/USER-H5MD/dump_h5md.h index be0964f8fa..c8c5d87100 100644 --- a/src/USER-H5MD/dump_h5md.h +++ b/src/USER-H5MD/dump_h5md.h @@ -21,19 +21,19 @@ DumpStyle(h5md,DumpH5MD); #ifndef LMP_DUMP_H5MD_H #define LMP_DUMP_H5MD_H -#include "dump.h" #include "ch5md.h" +#include "dump.h" namespace LAMMPS_NS { class DumpH5MD : public Dump { public: - DumpH5MD(class LAMMPS *, int, char**); + DumpH5MD(class LAMMPS *, int, char **); virtual ~DumpH5MD(); private: - int natoms,ntotal; - int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no + int natoms, ntotal; + int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no h5md_file datafile; int datafile_from_dump; h5md_particles_group particles_data; @@ -68,7 +68,7 @@ class DumpH5MD : public Dump { void write_fixed_frame(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-INTEL/angle_charmm_intel.h b/src/USER-INTEL/angle_charmm_intel.h index f37d224247..6cff72a636 100644 --- a/src/USER-INTEL/angle_charmm_intel.h +++ b/src/USER-INTEL/angle_charmm_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/angle_harmonic_intel.h b/src/USER-INTEL/angle_harmonic_intel.h index 809a939390..baa616e745 100644 --- a/src/USER-INTEL/angle_harmonic_intel.h +++ b/src/USER-INTEL/angle_harmonic_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/bond_fene_intel.h b/src/USER-INTEL/bond_fene_intel.h index 540c2413de..ac1c443190 100644 --- a/src/USER-INTEL/bond_fene_intel.h +++ b/src/USER-INTEL/bond_fene_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/bond_harmonic_intel.h b/src/USER-INTEL/bond_harmonic_intel.h index d1a567395b..2ade78154a 100644 --- a/src/USER-INTEL/bond_harmonic_intel.h +++ b/src/USER-INTEL/bond_harmonic_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/dihedral_charmm_intel.h b/src/USER-INTEL/dihedral_charmm_intel.h index 769b26d1f8..49fce62732 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.h +++ b/src/USER-INTEL/dihedral_charmm_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/dihedral_fourier_intel.h b/src/USER-INTEL/dihedral_fourier_intel.h index aef6ba110a..b9ffad78fc 100644 --- a/src/USER-INTEL/dihedral_fourier_intel.h +++ b/src/USER-INTEL/dihedral_fourier_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/dihedral_harmonic_intel.h b/src/USER-INTEL/dihedral_harmonic_intel.h index 3577d0a22e..17923383bc 100644 --- a/src/USER-INTEL/dihedral_harmonic_intel.h +++ b/src/USER-INTEL/dihedral_harmonic_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/dihedral_opls_intel.h b/src/USER-INTEL/dihedral_opls_intel.h index 404241eec7..c7567b7843 100644 --- a/src/USER-INTEL/dihedral_opls_intel.h +++ b/src/USER-INTEL/dihedral_opls_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h index c53b812187..8ee4a28a50 100644 --- a/src/USER-INTEL/fix_intel.h +++ b/src/USER-INTEL/fix_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_nh_intel.h b/src/USER-INTEL/fix_nh_intel.h index a2a53bb616..eb818d87a9 100644 --- a/src/USER-INTEL/fix_nh_intel.h +++ b/src/USER-INTEL/fix_nh_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_npt_intel.h b/src/USER-INTEL/fix_npt_intel.h index 4928f31450..7b0b0233f9 100644 --- a/src/USER-INTEL/fix_npt_intel.h +++ b/src/USER-INTEL/fix_npt_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_nve_asphere_intel.h b/src/USER-INTEL/fix_nve_asphere_intel.h index 3232906047..a9be989e43 100644 --- a/src/USER-INTEL/fix_nve_asphere_intel.h +++ b/src/USER-INTEL/fix_nve_asphere_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_nve_intel.h b/src/USER-INTEL/fix_nve_intel.h index ea393249cd..fe2ffcc809 100644 --- a/src/USER-INTEL/fix_nve_intel.h +++ b/src/USER-INTEL/fix_nve_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_nvt_intel.h b/src/USER-INTEL/fix_nvt_intel.h index 8e3d4c4a33..5f30999353 100644 --- a/src/USER-INTEL/fix_nvt_intel.h +++ b/src/USER-INTEL/fix_nvt_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.h b/src/USER-INTEL/fix_nvt_sllod_intel.h index 8f59a91571..3185d3beff 100644 --- a/src/USER-INTEL/fix_nvt_sllod_intel.h +++ b/src/USER-INTEL/fix_nvt_sllod_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/improper_cvff_intel.h b/src/USER-INTEL/improper_cvff_intel.h index 75c245ed40..c645f849a6 100644 --- a/src/USER-INTEL/improper_cvff_intel.h +++ b/src/USER-INTEL/improper_cvff_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/improper_harmonic_intel.h b/src/USER-INTEL/improper_harmonic_intel.h index c282f3fa6e..3a7ee546dc 100644 --- a/src/USER-INTEL/improper_harmonic_intel.h +++ b/src/USER-INTEL/improper_harmonic_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/intel_buffers.h b/src/USER-INTEL/intel_buffers.h index eafe3ad845..87da5cbab5 100644 --- a/src/USER-INTEL/intel_buffers.h +++ b/src/USER-INTEL/intel_buffers.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/intel_intrinsics.h b/src/USER-INTEL/intel_intrinsics.h index 34ba902a67..11e2bede72 100644 --- a/src/USER-INTEL/intel_intrinsics.h +++ b/src/USER-INTEL/intel_intrinsics.h @@ -1,3 +1,4 @@ +// clang-format off /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/intel_intrinsics_airebo.h b/src/USER-INTEL/intel_intrinsics_airebo.h index cadf80bbe8..f49abbaf3d 100644 --- a/src/USER-INTEL/intel_intrinsics_airebo.h +++ b/src/USER-INTEL/intel_intrinsics_airebo.h @@ -1,3 +1,4 @@ +// clang-format off #ifndef LMP_INTEL_AIREBO_SCALAR # ifdef __INTEL_COMPILER # if defined(__MIC__) || defined(__AVX512F__) diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h index 2e7101b42d..2efc50c8dc 100644 --- a/src/USER-INTEL/intel_preprocess.h +++ b/src/USER-INTEL/intel_preprocess.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/intel_simd.h b/src/USER-INTEL/intel_simd.h index 01fa1c0a45..8e3ea2bd43 100644 --- a/src/USER-INTEL/intel_simd.h +++ b/src/USER-INTEL/intel_simd.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/math_extra_intel.h b/src/USER-INTEL/math_extra_intel.h index 679ca635e1..097940a14f 100644 --- a/src/USER-INTEL/math_extra_intel.h +++ b/src/USER-INTEL/math_extra_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/nbin_intel.h b/src/USER-INTEL/nbin_intel.h index 29c4b92ab8..0562f0aaac 100644 --- a/src/USER-INTEL/nbin_intel.h +++ b/src/USER-INTEL/nbin_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.h b/src/USER-INTEL/npair_full_bin_ghost_intel.h index fd1a2c7005..b2b4d8d9b2 100644 --- a/src/USER-INTEL/npair_full_bin_ghost_intel.h +++ b/src/USER-INTEL/npair_full_bin_ghost_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_full_bin_intel.h b/src/USER-INTEL/npair_full_bin_intel.h index 75ca4add23..eac4f960a2 100644 --- a/src/USER-INTEL/npair_full_bin_intel.h +++ b/src/USER-INTEL/npair_full_bin_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.h b/src/USER-INTEL/npair_half_bin_newton_intel.h index 20559c07b3..cf0255545e 100644 --- a/src/USER-INTEL/npair_half_bin_newton_intel.h +++ b/src/USER-INTEL/npair_half_bin_newton_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.h b/src/USER-INTEL/npair_half_bin_newton_tri_intel.h index e1e828480e..ce81882763 100644 --- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.h +++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_halffull_newtoff_intel.h b/src/USER-INTEL/npair_halffull_newtoff_intel.h index 8defd483de..112e1733ef 100644 --- a/src/USER-INTEL/npair_halffull_newtoff_intel.h +++ b/src/USER-INTEL/npair_halffull_newtoff_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_halffull_newton_intel.h b/src/USER-INTEL/npair_halffull_newton_intel.h index 671d2283ec..bd33001d38 100644 --- a/src/USER-INTEL/npair_halffull_newton_intel.h +++ b/src/USER-INTEL/npair_halffull_newton_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_intel.h b/src/USER-INTEL/npair_intel.h index 191c5385f5..294904e400 100644 --- a/src/USER-INTEL/npair_intel.h +++ b/src/USER-INTEL/npair_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/npair_skip_intel.h b/src/USER-INTEL/npair_skip_intel.h index 56b22a1dad..39f9e914bf 100644 --- a/src/USER-INTEL/npair_skip_intel.h +++ b/src/USER-INTEL/npair_skip_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h index 3bc71cc944..f53f8715a6 100644 --- a/src/USER-INTEL/pair_airebo_intel.h +++ b/src/USER-INTEL/pair_airebo_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_airebo_morse_intel.h b/src/USER-INTEL/pair_airebo_morse_intel.h index 42fe889650..fa27c2be46 100644 --- a/src/USER-INTEL/pair_airebo_morse_intel.h +++ b/src/USER-INTEL/pair_airebo_morse_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.h b/src/USER-INTEL/pair_buck_coul_cut_intel.h index 5c754653bb..92260f3b0d 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.h +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.h b/src/USER-INTEL/pair_buck_coul_long_intel.h index d4e28a15b4..2d2381d1b5 100644 --- a/src/USER-INTEL/pair_buck_coul_long_intel.h +++ b/src/USER-INTEL/pair_buck_coul_long_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_buck_intel.h b/src/USER-INTEL/pair_buck_intel.h index 7b5024a550..d0997080fc 100644 --- a/src/USER-INTEL/pair_buck_intel.h +++ b/src/USER-INTEL/pair_buck_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_dpd_intel.h b/src/USER-INTEL/pair_dpd_intel.h index c1d387bd27..9642e28b04 100644 --- a/src/USER-INTEL/pair_dpd_intel.h +++ b/src/USER-INTEL/pair_dpd_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_eam_alloy_intel.h b/src/USER-INTEL/pair_eam_alloy_intel.h index 2a78837961..70e5ffee4b 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.h +++ b/src/USER-INTEL/pair_eam_alloy_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_eam_fs_intel.h b/src/USER-INTEL/pair_eam_fs_intel.h index 59bb88d1b1..cb86d6a3fe 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.h +++ b/src/USER-INTEL/pair_eam_fs_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_eam_intel.h b/src/USER-INTEL/pair_eam_intel.h index 49bd0bbf5d..c9c775c788 100644 --- a/src/USER-INTEL/pair_eam_intel.h +++ b/src/USER-INTEL/pair_eam_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_gayberne_intel.h b/src/USER-INTEL/pair_gayberne_intel.h index d975eec1dd..5157567748 100644 --- a/src/USER-INTEL/pair_gayberne_intel.h +++ b/src/USER-INTEL/pair_gayberne_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h index 60d8cd952c..c3f9622961 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h index 44de69ea54..164e6a14a4 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h index 687eac15dc..41ee7d28fd 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_lj_cut_intel.h b/src/USER-INTEL/pair_lj_cut_intel.h index 85c0063301..0d50024a1b 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.h +++ b/src/USER-INTEL/pair_lj_cut_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_lj_long_coul_long_intel.h b/src/USER-INTEL/pair_lj_long_coul_long_intel.h index c5b19f2a45..644304b9c7 100644 --- a/src/USER-INTEL/pair_lj_long_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_long_coul_long_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_rebo_intel.h b/src/USER-INTEL/pair_rebo_intel.h index 4f42d1206e..35c454e75b 100644 --- a/src/USER-INTEL/pair_rebo_intel.h +++ b/src/USER-INTEL/pair_rebo_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_sw_intel.h b/src/USER-INTEL/pair_sw_intel.h index 4f6704bf6f..4979b606c9 100644 --- a/src/USER-INTEL/pair_sw_intel.h +++ b/src/USER-INTEL/pair_sw_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pair_tersoff_intel.h b/src/USER-INTEL/pair_tersoff_intel.h index 6ea27458df..dc78da0ba8 100644 --- a/src/USER-INTEL/pair_tersoff_intel.h +++ b/src/USER-INTEL/pair_tersoff_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pppm_disp_intel.h b/src/USER-INTEL/pppm_disp_intel.h index 9596740f0b..a02c9a7200 100644 --- a/src/USER-INTEL/pppm_disp_intel.h +++ b/src/USER-INTEL/pppm_disp_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/pppm_intel.h b/src/USER-INTEL/pppm_intel.h index af42d9e4e2..64db482694 100644 --- a/src/USER-INTEL/pppm_intel.h +++ b/src/USER-INTEL/pppm_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h index e2e68c7a53..738f17d2b2 100644 --- a/src/USER-INTEL/verlet_lrt_intel.h +++ b/src/USER-INTEL/verlet_lrt_intel.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-LB/fix_lb_fluid.h b/src/USER-LB/fix_lb_fluid.h index e76e5f7f3f..3b0ce872ba 100644 --- a/src/USER-LB/fix_lb_fluid.h +++ b/src/USER-LB/fix_lb_fluid.h @@ -28,140 +28,138 @@ FixStyle(lb/fluid,FixLbFluid); namespace LAMMPS_NS { - class FixLbFluid : public Fix { - friend class FixLbMomentum; - friend class FixLbRigidPCSphere; - friend class FixLbPC; - friend class FixLbViscous; +class FixLbFluid : public Fix { + friend class FixLbMomentum; + friend class FixLbRigidPCSphere; + friend class FixLbPC; + friend class FixLbViscous; -public: - FixLbFluid(class LAMMPS *, int, char **); - ~FixLbFluid(); - int setmask(); - void init(); - void initial_integrate(int); - void setup(int); - void post_force(int); - void end_of_step(); + public: + FixLbFluid(class LAMMPS *, int, char **); + ~FixLbFluid(); + int setmask(); + void init(); + void initial_integrate(int); + void setup(int); + void post_force(int); + void end_of_step(); - void grow_arrays(int); - void copy_arrays(int, int, int); - int pack_exchange(int, double *); - int unpack_exchange(int, double *); + void grow_arrays(int); + void copy_arrays(int, int, int); + int pack_exchange(int, double *); + int unpack_exchange(int, double *); - private: - double viscosity,densityinit_real,a_0_real,T; - int setdx,seta0; - int numvel; + private: + double viscosity, densityinit_real, a_0_real, T; + int setdx, seta0; + int numvel; - double dm_lb,dx_lb,dt_lb; // Lattice units for mass, distance, time. + double dm_lb, dx_lb, dt_lb; // Lattice units for mass, distance, time. - int Nbx,Nby,Nbz; // Total # of x,y,z grid points. - int subNbx,subNby,subNbz; // # of x,y,z, grid points (including buffer) - // on local processor. - int me, nprocs; // MPI variables: processor ID, # of processors - MPI_Datatype oneslice; // MPI datatypes to pass arrays. - MPI_Datatype passxu,passyu,passzu; - MPI_Datatype passxf,passyf,passzf; - MPI_Datatype passxrho,passyrho,passzrho; - MPI_Datatype passxtemp,passytemp,passztemp; + int Nbx, Nby, Nbz; // Total # of x,y,z grid points. + int subNbx, subNby, subNbz; // # of x,y,z, grid points (including buffer) + // on local processor. + int me, nprocs; // MPI variables: processor ID, # of processors + MPI_Datatype oneslice; // MPI datatypes to pass arrays. + MPI_Datatype passxu, passyu, passzu; + MPI_Datatype passxf, passyf, passzf; + MPI_Datatype passxrho, passyrho, passzrho; + MPI_Datatype passxtemp, passytemp, passztemp; - double kB,densityinit,a_0; // Boltzmann constant, initial density, - // and a_0 all in lattice units. - double *Gamma; - double *NodeArea; - int setGamma,setArea; - double **hydroF; + double kB, densityinit, a_0; // Boltzmann constant, initial density, + // and a_0 all in lattice units. + double *Gamma; + double *NodeArea; + int setGamma, setArea; + double **hydroF; - int groupbit_viscouslb, groupbit_pc, groupbit_rigid_pc_sphere; + int groupbit_viscouslb, groupbit_pc, groupbit_rigid_pc_sphere; - double ***density_lb; // fluid density - double ****u_lb; // fluid velocity - double ****f_lb; // distributions - double ****fnew; // used in the calculation of the new - // distributions. - double ****feq; // equilibrium distributions - double ****feqold; // equilibrium distributions from previous - // timestep + double ***density_lb; // fluid density + double ****u_lb; // fluid velocity + double ****f_lb; // distributions + double ****fnew; // used in the calculation of the new + // distributions. + double ****feq; // equilibrium distributions + double ****feqold; // equilibrium distributions from previous + // timestep - double ****feqn; // equilibrium distributions without noise. - double ****feqoldn; // equilibrium distributions from previous - // timestep without noise. - double ****Ff; // Force from the MD particles on the fluid. - double ****Fftempx; - double ****Fftempy; - double ****Fftempz; + double ****feqn; // equilibrium distributions without noise. + double ****feqoldn; // equilibrium distributions from previous + // timestep without noise. + double ****Ff; // Force from the MD particles on the fluid. + double ****Fftempx; + double ****Fftempy; + double ****Fftempz; - double *Ng_lb; // Lattice Boltzmann variables. - double *w_lb; - double **mg_lb; - int **e; - double tau; - double expminusdtovertau; - double Dcoeff; - double K_0; - double dtoverdtcollision; + double *Ng_lb; // Lattice Boltzmann variables. + double *w_lb; + double **mg_lb; + int **e; + double tau; + double expminusdtovertau; + double Dcoeff; + double K_0; + double dtoverdtcollision; - int step; + int step; - double ****buf; // arrays used to output data. - double ****buf2; - double ****altogether; - double ****altogether2; + double ****buf; // arrays used to output data. + double ****buf2; + double ****altogether; + double ****altogether2; - double bodyforcex,bodyforcey,bodyforcez; // Body Forces acting on the fluid (default=0) - double vwtp,vwbt; // Velocities of the z walls in the y - // direction. (must have fixed boundary - // conditions in z) + double bodyforcex, bodyforcey, bodyforcez; // Body Forces acting on the fluid (default=0) + double vwtp, vwbt; // Velocities of the z walls in the y + // direction. (must have fixed boundary + // conditions in z) - int noisestress; // 1 to include noise in the system, - // 0 otherwise. - double namp,noisefactor; - int seed; - class RanMars *random; + int noisestress; // 1 to include noise in the system, + // 0 otherwise. + double namp, noisefactor; + int seed; + class RanMars *random; - int force_diagnostic; // 1 to print out the force action on a group - // of particles, 0 otherwise. - int igroupforce; // the group for which the force is to be - // printed. + int force_diagnostic; // 1 to print out the force action on a group + // of particles, 0 otherwise. + int igroupforce; // the group for which the force is to be + // printed. - int typeLB; + int typeLB; - int trilinear_stencil; // 1 to use the trilinear stencil, 0 to use the - // peskin stencil. + int trilinear_stencil; // 1 to use the trilinear stencil, 0 to use the + // peskin stencil. - int readrestart; // 1 to read in data from a restart file. - MPI_File pFileRead; + int readrestart; // 1 to read in data from a restart file. + MPI_File pFileRead; - int printrestart; // 1 to write data to a restart file. - MPI_File pFileWrite; + int printrestart; // 1 to write data to a restart file. + MPI_File pFileWrite; - int printfluid; - int fixviscouslb; + int printfluid; + int fixviscouslb; - void rescale(void); - void (FixLbFluid::*initializeLB)(void); - void initializeLB15(void); - void initializeLB19(void); - void initialize_feq(void); - void (FixLbFluid::*equilibriumdist)(int,int,int,int,int,int); - void equilibriumdist15(int,int,int,int,int,int); - void equilibriumdist19(int,int,int,int,int,int); - void parametercalc_part(int,int,int,int,int,int); - void parametercalc_full(void); - void update_periodic(int,int,int,int,int,int); - void (FixLbFluid::*update_full)(void); - void update_full15(void); - void update_full19(void); - void streamout(void); - void read_restartfile(void); - void write_restartfile(void); - void peskin_interpolation(int); - void trilinear_interpolation(int); - void calc_fluidforce(void); - - }; -} + void rescale(void); + void (FixLbFluid::*initializeLB)(void); + void initializeLB15(void); + void initializeLB19(void); + void initialize_feq(void); + void (FixLbFluid::*equilibriumdist)(int, int, int, int, int, int); + void equilibriumdist15(int, int, int, int, int, int); + void equilibriumdist19(int, int, int, int, int, int); + void parametercalc_part(int, int, int, int, int, int); + void parametercalc_full(void); + void update_periodic(int, int, int, int, int, int); + void (FixLbFluid::*update_full)(void); + void update_full15(void); + void update_full19(void); + void streamout(void); + void read_restartfile(void); + void write_restartfile(void); + void peskin_interpolation(int); + void trilinear_interpolation(int); + void calc_fluidforce(void); +}; +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-LB/fix_lb_momentum.h b/src/USER-LB/fix_lb_momentum.h index c6a1ca33c3..109a7d3d1c 100644 --- a/src/USER-LB/fix_lb_momentum.h +++ b/src/USER-LB/fix_lb_momentum.h @@ -33,13 +33,13 @@ class FixLbMomentum : public Fix { private: int linear; - int xflag,yflag,zflag; + int xflag, yflag, zflag; double masstotal; class FixLbFluid *fix_lb_fluid; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-LB/fix_lb_pc.h b/src/USER-LB/fix_lb_pc.h index 365797b5ee..26072fa7d3 100644 --- a/src/USER-LB/fix_lb_pc.h +++ b/src/USER-LB/fix_lb_pc.h @@ -24,7 +24,7 @@ FixStyle(lb/pc,FixLbPC); namespace LAMMPS_NS { - class FixLbPC : public Fix { +class FixLbPC : public Fix { public: FixLbPC(class LAMMPS *, int, char **); ~FixLbPC(); @@ -39,9 +39,8 @@ namespace LAMMPS_NS { int pack_exchange(int, double *); int unpack_exchange(int, double *); - private: - double dtv,dtf; + double dtv, dtf; int me; double *Gamma_MD; double expminusdttimesgamma; @@ -55,7 +54,7 @@ namespace LAMMPS_NS { class FixLbFluid *fix_lb_fluid; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.h b/src/USER-LB/fix_lb_rigid_pc_sphere.h index 971dcc3e99..2b81e45ed3 100644 --- a/src/USER-LB/fix_lb_rigid_pc_sphere.h +++ b/src/USER-LB/fix_lb_rigid_pc_sphere.h @@ -47,54 +47,53 @@ class FixLbRigidPCSphere : public Fix { void reset_dt(); double compute_array(int, int); - private: double **up; double **up_old; double *Gamma_MD; - double expminusdttimesgamma,DMDcoeff; + double expminusdttimesgamma, DMDcoeff; double expminusdttimesgammadiv2; - double force_factor,torque_factor; + double force_factor, torque_factor; - double dtv,dtf; + double dtv, dtf; - int nbody; // # of rigid bodies - int *nrigid; // # of atoms in each rigid body + int nbody; // # of rigid bodies + int *nrigid; // # of atoms in each rigid body int *nrigid_shell; - double *masstotal; // total mass of each rigid body + double *masstotal; // total mass of each rigid body double *masstotal_shell; double *sphereradius; - double **xcm; // coords of center-of-mass of each rigid body + double **xcm; // coords of center-of-mass of each rigid body double **xcm_old; - double **vcm; // velocity of center-of-mass of each + double **vcm; // velocity of center-of-mass of each double **ucm; double **ucm_old; - double **fcm; // force on center-of-mass of each + double **fcm; // force on center-of-mass of each double **fcm_old; double **fcm_fluid; - double **omega; // angular momentum of each in space coords - double **torque; // torque on each rigid body in space coords + double **omega; // angular momentum of each in space coords + double **torque; // torque on each rigid body in space coords double **torque_old; double **torque_fluid; double **torque_fluid_old; double **rotate; - imageint *imagebody; // image flags of xcm of each rigid body - double **fflag; // flag for on/off of center-of-mass force - double **tflag; // flag for on/off of center-of-mass torque + imageint *imagebody; // image flags of xcm of each rigid body + double **fflag; // flag for on/off of center-of-mass force + double **tflag; // flag for on/off of center-of-mass torque - int *body; // which body each atom is part of (-1 if none) + int *body; // which body each atom is part of (-1 if none) - double **sum,**all; // work vectors for each rigid body - int **remapflag; // PBC remap flags for each rigid body + double **sum, **all; // work vectors for each rigid body + int **remapflag; // PBC remap flags for each rigid body - double tfactor; // scale factor on temperature of rigid bodies + double tfactor; // scale factor on temperature of rigid bodies - int inner_nodes; // ==1 if certain particle are inside the rigid - // body and should not interact with the fluid. - // ==0 otherwise. - int igroupinner; // specifies the particles which are inside the - // spherical rigid body, and do not interact with - // the fluid. + int inner_nodes; // ==1 if certain particle are inside the rigid + // body and should not interact with the fluid. + // ==0 otherwise. + int igroupinner; // specifies the particles which are inside the + // spherical rigid body, and do not interact with + // the fluid. void set_xv(); void set_v(); @@ -104,7 +103,7 @@ class FixLbRigidPCSphere : public Fix { class FixLbFluid *fix_lb_fluid; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-LB/fix_lb_viscous.h b/src/USER-LB/fix_lb_viscous.h index fcea842c93..9f144a2cfa 100644 --- a/src/USER-LB/fix_lb_viscous.h +++ b/src/USER-LB/fix_lb_viscous.h @@ -43,7 +43,7 @@ class FixLbViscous : public Fix { class FixLbFluid *fix_lb_fluid; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MANIFOLD/fix_manifoldforce.h b/src/USER-MANIFOLD/fix_manifoldforce.h index 47624d056c..57a110c49b 100644 --- a/src/USER-MANIFOLD/fix_manifoldforce.h +++ b/src/USER-MANIFOLD/fix_manifoldforce.h @@ -45,7 +45,9 @@ FixStyle(manifoldforce,FixManifoldForce); #include "fix.h" namespace LAMMPS_NS { -namespace user_manifold { class manifold; } +namespace user_manifold { + class manifold; +} class FixManifoldForce : public Fix { public: @@ -58,15 +60,14 @@ class FixManifoldForce : public Fix { void post_force_respa(int, int, int); void min_post_force(int); - private: user_manifold::manifold *ptr_m; // Stuff to store the parameters in. - int nvars; // # of args after manifold name. + int nvars; // # of args after manifold name. }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h index 3b8af42439..d3b11f65bf 100644 --- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h +++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h @@ -31,7 +31,6 @@ ------------------------------------------------------------------------- */ - #ifdef FIX_CLASS // clang-format off FixStyle(nve/manifold/rattle,FixNVEManifoldRattle); @@ -45,71 +44,72 @@ FixStyle(nve/manifold/rattle,FixNVEManifoldRattle); namespace LAMMPS_NS { -namespace user_manifold { class manifold; } - - class FixNVEManifoldRattle : public Fix { - public: - - struct statistics { - - statistics() : x_iters(0), v_iters(0), x_iters_per_atom(0), - v_iters_per_atom(0), natoms(0), dofs_removed(0), - last_out(0) {} - double x_iters, v_iters; - double x_iters_per_atom; - double v_iters_per_atom; - int natoms; - int dofs_removed; - bigint last_out; - }; - - FixNVEManifoldRattle(LAMMPS *, int &, char **, int = 1); - virtual ~FixNVEManifoldRattle(); - // All this stuff is interface, so you DO need to implement them. - // Just delegate them to the workhorse classes. - virtual int setmask(); - virtual void initial_integrate(int); - virtual void final_integrate(); - virtual void init(); - virtual void reset_dt(); - virtual void end_of_step(); - virtual int dof(int); - virtual void setup(int) {} // Not needed for fixNVE but is for fixNVT - virtual double memory_usage(); - - protected: - - int nevery, next_output; - - double dtv, dtf; - double tolerance; - int max_iter; - - char **tstrs; - int *tvars; - int *tstyle; - int *is_var; - - statistics stats; - int update_style; - int nvars; - - user_manifold::manifold *ptr_m; - - void print_stats( const char * ); - int was_var( const char * ); - - virtual void update_var_params(); - virtual void rattle_manifold_x( double *, double *, double *, double, double, tagint ); - virtual void rattle_manifold_v( double *, double *, double *, double, tagint ); - - virtual void nve_x_rattle(int, int); - virtual void nve_v_rattle(int, int); - }; +namespace user_manifold { + class manifold; } +class FixNVEManifoldRattle : public Fix { + public: + struct statistics { -#endif // LMP_FIX_NVE_MANIFOLD_RATTLE_H + statistics() : + x_iters(0), v_iters(0), x_iters_per_atom(0), v_iters_per_atom(0), natoms(0), + dofs_removed(0), last_out(0) + { + } + double x_iters, v_iters; + double x_iters_per_atom; + double v_iters_per_atom; + int natoms; + int dofs_removed; + bigint last_out; + }; + + FixNVEManifoldRattle(LAMMPS *, int &, char **, int = 1); + virtual ~FixNVEManifoldRattle(); + // All this stuff is interface, so you DO need to implement them. + // Just delegate them to the workhorse classes. + virtual int setmask(); + virtual void initial_integrate(int); + virtual void final_integrate(); + virtual void init(); + virtual void reset_dt(); + virtual void end_of_step(); + virtual int dof(int); + virtual void setup(int) {} // Not needed for fixNVE but is for fixNVT + virtual double memory_usage(); + + protected: + int nevery, next_output; + + double dtv, dtf; + double tolerance; + int max_iter; + + char **tstrs; + int *tvars; + int *tstyle; + int *is_var; + + statistics stats; + int update_style; + int nvars; + + user_manifold::manifold *ptr_m; + + void print_stats(const char *); + int was_var(const char *); + + virtual void update_var_params(); + virtual void rattle_manifold_x(double *, double *, double *, double, double, tagint); + virtual void rattle_manifold_v(double *, double *, double *, double, tagint); + + virtual void nve_x_rattle(int, int); + virtual void nve_v_rattle(int, int); +}; +} // namespace LAMMPS_NS + +#endif // LMP_FIX_NVE_MANIFOLD_RATTLE_H #endif /* ERROR/WARNING messages: diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h index ebfb8b3eac..ea86d659f4 100644 --- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h +++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h @@ -31,7 +31,6 @@ ------------------------------------------------------------------------- */ - #ifdef FIX_CLASS // clang-format off FixStyle(nvt/manifold/rattle,FixNVTManifoldRattle); @@ -43,8 +42,6 @@ FixStyle(nvt/manifold/rattle,FixNVTManifoldRattle); #include "fix_nve_manifold_rattle.h" - - /* FixNVTManifoldRattle works by wrapping some Nose-Hoover thermostat routines around the time integration functions of FixNVEManifoldRattle. @@ -53,50 +50,44 @@ namespace LAMMPS_NS { // namespace user_manifold { - class FixNVTManifoldRattle : public FixNVEManifoldRattle { - public: - FixNVTManifoldRattle(LAMMPS *, int, char **, int = 1); - virtual ~FixNVTManifoldRattle(); +class FixNVTManifoldRattle : public FixNVEManifoldRattle { + public: + FixNVTManifoldRattle(LAMMPS *, int, char **, int = 1); + virtual ~FixNVTManifoldRattle(); - virtual void initial_integrate(int); - virtual void final_integrate(); - virtual void init(); - virtual void reset_dt(); - virtual int setmask(); - virtual void setup(int); // Not needed for fixNVE but is for fixNVT - virtual double memory_usage(); + virtual void initial_integrate(int); + virtual void final_integrate(); + virtual void init(); + virtual void reset_dt(); + virtual int setmask(); + virtual void setup(int); // Not needed for fixNVE but is for fixNVT + virtual double memory_usage(); + protected: + void compute_temp_target(); + void nhc_temp_integrate(); + void nh_v_temp(); + double dthalf, dt4, dt8; - protected: + char *id_temp; + class Compute *temperature; + double t_start, t_stop, t_period; + double t_current, t_target, ke_target; + double t_freq, drag, tdrag_factor; + double boltz, nktv2p, tdof; + double *eta, *eta_dot; + double *eta_dotdot; + double *eta_mass; + int mtchain; + double factor_eta; + int which, got_temp; - void compute_temp_target(); - void nhc_temp_integrate(); - void nh_v_temp(); + const char *fix_id; +}; +} // namespace LAMMPS_NS - double dthalf, dt4, dt8; - - char *id_temp; - class Compute* temperature; - double t_start,t_stop, t_period; - double t_current,t_target,ke_target; - double t_freq, drag, tdrag_factor; - double boltz,nktv2p,tdof; - double *eta,*eta_dot; - double *eta_dotdot; - double *eta_mass; - int mtchain; - double factor_eta; - int which, got_temp; - - const char *fix_id; - }; -} - - - - -#endif // LMP_FIX_NVE_MANIFOLD_RATTLE_H +#endif // LMP_FIX_NVE_MANIFOLD_RATTLE_H #endif /* ERROR/WARNING messages: diff --git a/src/USER-MANIFOLD/manifold.h b/src/USER-MANIFOLD/manifold.h index c91647583f..3320c91d86 100644 --- a/src/USER-MANIFOLD/manifold.h +++ b/src/USER-MANIFOLD/manifold.h @@ -46,55 +46,47 @@ namespace user_manifold { // Abstract base class. class manifold : protected Pointers { public: - manifold(class LAMMPS* lmp) : Pointers(lmp), params(nullptr) { } + manifold(class LAMMPS *lmp) : Pointers(lmp), params(nullptr) {} virtual ~manifold() { delete[] params; } - virtual double g( const double * ) = 0; - virtual void n( const double *, double * ) = 0; - + virtual double g(const double *) = 0; + virtual void n(const double *, double *) = 0; // Variant of g that computes n at the same time. - virtual double g_and_n( const double *x, double *nn ) + virtual double g_and_n(const double *x, double *nn) { - this->n(x,nn); + this->n(x, nn); return g(x); } virtual const char *id() = 0; - virtual void set_atom_id( tagint /*a_id*/ ) {} + virtual void set_atom_id(tagint /*a_id*/) {} virtual int nparams() = 0; // double *get_params() { return params; }; // Overload if any initialization depends on params: virtual void post_param_init() {} - virtual void checkup() {} // Some diagnostics... + virtual void checkup() {} // Some diagnostics... double *params; }; - - // Some utility functions that are templated, so I implement them // here in the header. - template< unsigned int size > inline - double infnorm(double *vect) + template inline double infnorm(double *vect) { - double largest = fabs( vect[0] ); + double largest = fabs(vect[0]); for (unsigned int i = 1; i < size; ++i) { - double c = fabs( vect[i] ); - largest = ( c > largest ) ? c : largest; + double c = fabs(vect[i]); + largest = (c > largest) ? c : largest; } return largest; } - inline double dot(double *a, double *b) { - return a[0]*b[0] + a[1]*b[1] + a[2]*b[2]; - } + inline double dot(double *a, double *b) { return a[0] * b[0] + a[1] * b[1] + a[2] * b[2]; } +} // namespace user_manifold -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS -} - - -#endif // LMP_MANIFOLD_H +#endif // LMP_MANIFOLD_H diff --git a/src/USER-MANIFOLD/manifold_cylinder.h b/src/USER-MANIFOLD/manifold_cylinder.h index 10715b2683..1168834650 100644 --- a/src/USER-MANIFOLD/manifold_cylinder.h +++ b/src/USER-MANIFOLD/manifold_cylinder.h @@ -18,25 +18,24 @@ // A normal cylinder - namespace LAMMPS_NS { namespace user_manifold { class manifold_cylinder : public manifold { - public: - enum { NPARAMS = 1 }; // Number of parameters. - manifold_cylinder( LAMMPS *lmp, int, char ** ); + public: + enum { NPARAMS = 1 }; // Number of parameters. + manifold_cylinder(LAMMPS *lmp, int, char **); virtual ~manifold_cylinder() {} - virtual double g( const double *x ); - virtual void n( const double *x, double *n ); + virtual double g(const double *x); + virtual void n(const double *x, double *n); static const char *type() { return "cylinder"; } virtual const char *id() { return type(); } static int expected_argc() { return NPARAMS; } virtual int nparams() { return NPARAMS; } }; -} +} // namespace user_manifold -} +} // namespace LAMMPS_NS -#endif // LMP_MANIFOLD_CYLINDER_H +#endif // LMP_MANIFOLD_CYLINDER_H diff --git a/src/USER-MANIFOLD/manifold_cylinder_dent.h b/src/USER-MANIFOLD/manifold_cylinder_dent.h index 770fa23aef..2ab20750df 100644 --- a/src/USER-MANIFOLD/manifold_cylinder_dent.h +++ b/src/USER-MANIFOLD/manifold_cylinder_dent.h @@ -16,25 +16,24 @@ #include "manifold.h" - namespace LAMMPS_NS { namespace user_manifold { class manifold_cylinder_dent : public manifold { public: - manifold_cylinder_dent( LAMMPS *lmp, int, char ** ); - enum { NPARAMS = 3 }; // Number of parameters. + manifold_cylinder_dent(LAMMPS *lmp, int, char **); + enum { NPARAMS = 3 }; // Number of parameters. virtual ~manifold_cylinder_dent() {} - virtual double g( const double *x ); - virtual void n( const double *x, double *n ); + virtual double g(const double *x); + virtual void n(const double *x, double *n); static const char *type() { return "cylinder/dent"; } virtual const char *id() { return type(); } static int expected_argc() { return NPARAMS; } virtual int nparams() { return NPARAMS; } }; -} +} // namespace user_manifold -} +} // namespace LAMMPS_NS -#endif // LMP_MANIFOLD_CYLINDER_DENT_H +#endif // LMP_MANIFOLD_CYLINDER_DENT_H diff --git a/src/USER-MANIFOLD/manifold_dumbbell.h b/src/USER-MANIFOLD/manifold_dumbbell.h index ef6aec6271..7416ea5da5 100644 --- a/src/USER-MANIFOLD/manifold_dumbbell.h +++ b/src/USER-MANIFOLD/manifold_dumbbell.h @@ -16,8 +16,6 @@ #include "manifold.h" - - namespace LAMMPS_NS { namespace user_manifold { @@ -25,20 +23,20 @@ namespace user_manifold { // A dendritic dumbbell approximation: class manifold_dumbbell : public manifold { public: - enum { NPARAMS = 4 }; // Number of parameters. - manifold_dumbbell( LAMMPS *lmp, int, char ** ); + enum { NPARAMS = 4 }; // Number of parameters. + manifold_dumbbell(LAMMPS *lmp, int, char **); virtual ~manifold_dumbbell() {} - virtual double g ( const double *x ); - virtual void n ( const double *x, double *nn ); + virtual double g(const double *x); + virtual void n(const double *x, double *nn); - static const char* type() { return "dumbbell"; } + static const char *type() { return "dumbbell"; } virtual const char *id() { return type(); } static int expected_argc() { return NPARAMS; } virtual int nparams() { return NPARAMS; } }; -} +} // namespace user_manifold -} +} // namespace LAMMPS_NS -#endif // LMP_MANIFOLD_DUMBBELL_H +#endif // LMP_MANIFOLD_DUMBBELL_H diff --git a/src/USER-MANIFOLD/manifold_ellipsoid.h b/src/USER-MANIFOLD/manifold_ellipsoid.h index f728a95ff4..3a4e42a8bd 100644 --- a/src/USER-MANIFOLD/manifold_ellipsoid.h +++ b/src/USER-MANIFOLD/manifold_ellipsoid.h @@ -16,7 +16,6 @@ #include "manifold.h" - namespace LAMMPS_NS { namespace user_manifold { @@ -24,18 +23,18 @@ namespace user_manifold { class manifold_ellipsoid : public manifold { public: enum { NPARAMS = 3 }; - manifold_ellipsoid( LAMMPS *lmp, int, char ** ); + manifold_ellipsoid(LAMMPS *lmp, int, char **); virtual ~manifold_ellipsoid() {} - virtual double g( const double *x ); - virtual void n( const double *x, double *n ); + virtual double g(const double *x); + virtual void n(const double *x, double *n); - static const char* type() { return "ellipsoid"; } + static const char *type() { return "ellipsoid"; } virtual const char *id() { return type(); } static int expected_argc() { return NPARAMS; } virtual int nparams() { return NPARAMS; } }; -} +} // namespace user_manifold -} +} // namespace LAMMPS_NS -#endif // LMP_MANIFOLD_ELLIPSOID_H +#endif // LMP_MANIFOLD_ELLIPSOID_H diff --git a/src/USER-MANIFOLD/manifold_factory.h b/src/USER-MANIFOLD/manifold_factory.h index 61d143feb6..8ad5673719 100644 --- a/src/USER-MANIFOLD/manifold_factory.h +++ b/src/USER-MANIFOLD/manifold_factory.h @@ -31,79 +31,32 @@ ------------------------------------------------------------------------- */ - #ifndef LMP_MANIFOLD_FACTORY_H #define LMP_MANIFOLD_FACTORY_H #include #include -/* - * Defining USE_PHONY_LAMMPS makes sure that none of the LAMMPS classes are - * included/compiled. This is done in order to allow other programs to use - * the manifold_factory without compiling all of LAMMPS itself. The relevant - * classes/functions are replaced with dummy ones defined in this #ifdef-block: - */ -#ifdef USE_PHONY_LAMMPS -# ifdef __GNUG__ -# warning Not compiling actual LAMMPS classes! -# endif - - -struct Error { - void all(const char *fname, int line, const char* msg) - { - fprintf(stderr,"ERROR: %s (%s:%d)",msg,fname,line); - std::terminate(); - } - - void one(const char *fname, int line, const char* msg) - { - fprintf(stderr,"ERROR: %s (%s:%d)",msg,fname,line); - std::terminate(); - } -}; - -struct LAMMPS { }; - -struct Pointers -{ - Pointers(LAMMPS *) : error( &e ) {} - Error e; - Error *error; -}; - -static FILE *screen = fopen("/dev/stdout","w"); - -#define FLERR __FILE__,__LINE__ // Equivalent to definition in pointers.h -#endif // USE_PHONY_LAMMPS - -/* Here the actual implementation of LAMMPS-related functions begins. */ - namespace LAMMPS_NS { class LAMMPS; namespace user_manifold { -// forward declaration -class manifold; + // forward declaration + class manifold; // Templated, so needs to be in header. template - void make_manifold_if( manifold **man_ptr, const char *name, - LAMMPS *lmp, int narg, char **arg ) + void make_manifold_if(manifold **man_ptr, const char *name, LAMMPS *lmp, int narg, char **arg) { - if ( strcmp( m_type::type(), name ) == 0 ) { - if ( *man_ptr == nullptr ) { - *man_ptr = new m_type(lmp, narg, arg); - } + if (strcmp(m_type::type(), name) == 0) { + if (*man_ptr == nullptr) { *man_ptr = new m_type(lmp, narg, arg); } } } - manifold* create_manifold(const char *, LAMMPS *, - int , char ** ); + manifold *create_manifold(const char *, LAMMPS *, int, char **); -} // namespace user_manifold -} // namespace LAMMPS_NS +} // namespace user_manifold +} // namespace LAMMPS_NS -#endif // LMP_MANIFOLD_FACTORY_H +#endif // LMP_MANIFOLD_FACTORY_H diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.h b/src/USER-MANIFOLD/manifold_gaussian_bump.h index 30926f9815..0896934f73 100644 --- a/src/USER-MANIFOLD/manifold_gaussian_bump.h +++ b/src/USER-MANIFOLD/manifold_gaussian_bump.h @@ -50,20 +50,21 @@ namespace user_manifold { class manifold_gaussian_bump : public manifold { public: enum { NPARAMS = 4 }; - manifold_gaussian_bump(class LAMMPS*, int, char **); + manifold_gaussian_bump(class LAMMPS *, int, char **); virtual ~manifold_gaussian_bump(); - virtual double g( const double * ); - virtual void n( const double *, double * ); + virtual double g(const double *); + virtual void n(const double *, double *); // Variant of g that computes n at the same time. - virtual double g_and_n( const double *x, double *nn ); + virtual double g_and_n(const double *x, double *nn); - static const char* type() { return "gaussian_bump"; } + static const char *type() { return "gaussian_bump"; } virtual const char *id() { return type(); } virtual int nparams() { return NPARAMS; } virtual void post_param_init(); + private: // Some private constants: double AA, ll, ll2, f_at_rc, fp_at_rc; @@ -76,24 +77,22 @@ namespace user_manifold { double *lut_z; double *lut_zp; - double gaussian_bump ( double ) const; - double gaussian_bump_x2 ( double ) const; - double gaussian_bump_der( double ) const; + double gaussian_bump(double) const; + double gaussian_bump_x2(double) const; + double gaussian_bump_der(double) const; - void make_lut(); - double lut_get_z ( double rr ) const; - double lut_get_zp( double rr ) const; - void lut_get_z_and_zp( double rr, double &zz, double &zzp ) const; + void make_lut(); + double lut_get_z(double rr) const; + double lut_get_zp(double rr) const; + void lut_get_z_and_zp(double rr, double &zz, double &zzp) const; void test_lut(); - double taper( double ); - double taper_der( double ); - + double taper(double); + double taper_der(double); }; -} +} // namespace user_manifold -} +} // namespace LAMMPS_NS - -#endif // LMP_MANIFOLD_GAUSSIAN_BUMP_H +#endif // LMP_MANIFOLD_GAUSSIAN_BUMP_H diff --git a/src/USER-MANIFOLD/manifold_plane.h b/src/USER-MANIFOLD/manifold_plane.h index 9a45b58c94..d3ff859cb7 100644 --- a/src/USER-MANIFOLD/manifold_plane.h +++ b/src/USER-MANIFOLD/manifold_plane.h @@ -16,28 +16,25 @@ #include "manifold.h" - namespace LAMMPS_NS { namespace user_manifold { - // A 2D plane class manifold_plane : public manifold { public: - enum { NPARAMS = 6 }; // Number of parameters. - manifold_plane( LAMMPS *lmp, int, char ** ); + enum { NPARAMS = 6 }; // Number of parameters. + manifold_plane(LAMMPS *lmp, int, char **); virtual ~manifold_plane() {} - virtual double g( const double *x ); - virtual void n( const double *x, double *n ); + virtual double g(const double *x); + virtual void n(const double *x, double *n); static const char *type() { return "plane"; } virtual const char *id() { return type(); } static int expected_argc() { return NPARAMS; } virtual int nparams() { return NPARAMS; } }; -} +} // namespace user_manifold +} // namespace LAMMPS_NS -} - -#endif // LMP_MANIFOLD_PLANE_H +#endif // LMP_MANIFOLD_PLANE_H diff --git a/src/USER-MANIFOLD/manifold_plane_wiggle.h b/src/USER-MANIFOLD/manifold_plane_wiggle.h index 06b55419ae..1c446cd78b 100644 --- a/src/USER-MANIFOLD/manifold_plane_wiggle.h +++ b/src/USER-MANIFOLD/manifold_plane_wiggle.h @@ -16,7 +16,6 @@ #include "manifold.h" - namespace LAMMPS_NS { namespace user_manifold { @@ -24,18 +23,18 @@ namespace user_manifold { // A 2D wiggly/wave-y plane (Like z = A cos(kx)) class manifold_plane_wiggle : public manifold { public: - enum { NPARAMS = 2 }; // Number of parameters. - manifold_plane_wiggle( LAMMPS *lmp, int, char ** ); + enum { NPARAMS = 2 }; // Number of parameters. + manifold_plane_wiggle(LAMMPS *lmp, int, char **); virtual ~manifold_plane_wiggle() {} - virtual double g( const double *x ); - virtual void n( const double *x, double *n ); + virtual double g(const double *x); + virtual void n(const double *x, double *n); static const char *type() { return "plane/wiggle"; } virtual const char *id() { return type(); } static int expected_argc() { return NPARAMS; } virtual int nparams() { return NPARAMS; } }; -} +} // namespace user_manifold -} +} // namespace LAMMPS_NS -#endif // LMP_MANIFOLD_PLANE_WIGGLE_H +#endif // LMP_MANIFOLD_PLANE_WIGGLE_H diff --git a/src/USER-MANIFOLD/manifold_sphere.h b/src/USER-MANIFOLD/manifold_sphere.h index e0a80ab88b..3d12a6ccb0 100644 --- a/src/USER-MANIFOLD/manifold_sphere.h +++ b/src/USER-MANIFOLD/manifold_sphere.h @@ -20,53 +20,51 @@ namespace LAMMPS_NS { namespace user_manifold { - // A sphere: class manifold_sphere : public manifold { public: enum { NPARAMS = 1 }; - manifold_sphere( LAMMPS *lmp, int, char ** ) : manifold(lmp) {} + manifold_sphere(LAMMPS *lmp, int, char **) : manifold(lmp) {} virtual ~manifold_sphere() {} - virtual double g( const double *x ) + virtual double g(const double *x) { double R = params[0]; - double r2 = x[0]*x[0] + x[1]*x[1] + x[2]*x[2]; - return r2 - R*R; + double r2 = x[0] * x[0] + x[1] * x[1] + x[2] * x[2]; + return r2 - R * R; } - virtual double g_and_n( const double *x, double *nn ) + virtual double g_and_n(const double *x, double *nn) { double R = params[0]; - double r2 = x[0]*x[0] + x[1]*x[1] + x[2]*x[2]; - nn[0] = 2*x[0]; - nn[1] = 2*x[1]; - nn[2] = 2*x[2]; + double r2 = x[0] * x[0] + x[1] * x[1] + x[2] * x[2]; + nn[0] = 2 * x[0]; + nn[1] = 2 * x[1]; + nn[2] = 2 * x[2]; - return r2 - R*R; + return r2 - R * R; } - virtual void n( const double *x, double *nn ) + virtual void n(const double *x, double *nn) { - nn[0] = 2*x[0]; - nn[1] = 2*x[1]; - nn[2] = 2*x[2]; + nn[0] = 2 * x[0]; + nn[1] = 2 * x[1]; + nn[2] = 2 * x[2]; } - virtual void H( double * /*x*/, double h[3][3] ) + virtual void H(double * /*x*/, double h[3][3]) { h[0][1] = h[0][2] = h[1][0] = h[1][2] = h[2][0] = h[2][1] = 0.0; h[0][0] = h[1][1] = h[2][2] = 2.0; } - static const char* type() { return "sphere"; } + static const char *type() { return "sphere"; } virtual const char *id() { return type(); } static int expected_argc() { return NPARAMS; } virtual int nparams() { return NPARAMS; } }; -} +} // namespace user_manifold -} +} // namespace LAMMPS_NS - -#endif // LMP_MANIFOLD_SPHERE_H +#endif // LMP_MANIFOLD_SPHERE_H diff --git a/src/USER-MANIFOLD/manifold_spine.h b/src/USER-MANIFOLD/manifold_spine.h index 1b54ceaa17..b2880dee53 100644 --- a/src/USER-MANIFOLD/manifold_spine.h +++ b/src/USER-MANIFOLD/manifold_spine.h @@ -16,7 +16,6 @@ #include "manifold.h" - namespace LAMMPS_NS { namespace user_manifold { @@ -24,33 +23,32 @@ namespace user_manifold { // A dendritic spine approximation: class manifold_spine : public manifold { public: - enum { NPARAMS = 5 }; // Number of parameters. - manifold_spine( LAMMPS *lmp, int, char ** ); + enum { NPARAMS = 5 }; // Number of parameters. + manifold_spine(LAMMPS *lmp, int, char **); virtual ~manifold_spine() {} - virtual double g ( const double *x ); - virtual void n ( const double *x, double *nn ); - virtual double g_and_n( const double *x, double *nn ); + virtual double g(const double *x); + virtual void n(const double *x, double *nn); + virtual double g_and_n(const double *x, double *nn); - static const char* type() { return "spine"; } + static const char *type() { return "spine"; } virtual const char *id() { return type(); } static int expected_argc() { return NPARAMS; } virtual int nparams() { return NPARAMS; } + protected: int power; }; class manifold_spine_two : public manifold_spine { public: - manifold_spine_two( LAMMPS *lmp, int, char **); + manifold_spine_two(LAMMPS *lmp, int, char **); - static const char* type() { return "spine/two"; } + static const char *type() { return "spine/two"; } virtual const char *id() { return type(); } - }; -} +} // namespace user_manifold -} +} // namespace LAMMPS_NS - -#endif // LMP_MANIFOLD_SPINE_H +#endif // LMP_MANIFOLD_SPINE_H diff --git a/src/USER-MANIFOLD/manifold_supersphere.h b/src/USER-MANIFOLD/manifold_supersphere.h index 7b9ad2e12c..3f91fd6af3 100644 --- a/src/USER-MANIFOLD/manifold_supersphere.h +++ b/src/USER-MANIFOLD/manifold_supersphere.h @@ -18,23 +18,19 @@ namespace LAMMPS_NS { - namespace user_manifold { // A sphere: class manifold_supersphere : public manifold { public: enum { NPARAMS = 2 }; - manifold_supersphere( LAMMPS *lmp, int, char ** ) : manifold(lmp) {} + manifold_supersphere(LAMMPS *lmp, int, char **) : manifold(lmp) {} virtual ~manifold_supersphere() {} - double my_sign( double a ) - { - return (a > 0) - (a < 0); - } + double my_sign(double a) { return (a > 0) - (a < 0); } - virtual double g( const double *x ) + virtual double g(const double *x) { double R = params[0]; double q = params[1]; @@ -42,30 +38,30 @@ namespace user_manifold { double yy = fabs(x[1]); double zz = fabs(x[2]); - double rr = pow(xx,q) + pow(yy,q) + pow(zz,q); + double rr = pow(xx, q) + pow(yy, q) + pow(zz, q); - return rr - pow(R,q); + return rr - pow(R, q); } - virtual void n( const double *x, double *nn ) + virtual void n(const double *x, double *nn) { double q = params[1]; double xx = fabs(x[0]); double yy = fabs(x[1]); double zz = fabs(x[2]); - nn[0] = q * my_sign(x[0])*pow(xx,q-1); - nn[1] = q * my_sign(x[1])*pow(yy,q-1); - nn[2] = q * my_sign(x[2])*pow(zz,q-1); + nn[0] = q * my_sign(x[0]) * pow(xx, q - 1); + nn[1] = q * my_sign(x[1]) * pow(yy, q - 1); + nn[2] = q * my_sign(x[2]) * pow(zz, q - 1); } - static const char* type() { return "supersphere"; } + static const char *type() { return "supersphere"; } virtual const char *id() { return type(); } static int expected_argc() { return NPARAMS; } virtual int nparams() { return NPARAMS; } }; -} +} // namespace user_manifold -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-MANIFOLD/manifold_thylakoid.cpp b/src/USER-MANIFOLD/manifold_thylakoid.cpp index 69d5428e55..ceb45cf7e9 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid.cpp +++ b/src/USER-MANIFOLD/manifold_thylakoid.cpp @@ -13,14 +13,13 @@ ----------------------------------------------------------------------- */ #include "manifold_thylakoid.h" -#include #include "manifold_thylakoid_shared.h" + #include "comm.h" #include "domain.h" // For some checks regarding the simulation box. #include "error.h" - -#define MANIFOLD_THYLAKOID_DEBUG +#include using namespace LAMMPS_NS; using namespace user_manifold; @@ -165,26 +164,12 @@ void manifold_thylakoid::init_domains() x0 = -( 0.5*LB + lB + lT + LT + lT + pad); y0 = -( 0.5*LT + lT + pad ); z0 = -15; -#ifdef MANIFOLD_THYLAKOID_DEBUG - if (comm->me == 0) { - fprintf(screen,"x0, y0, z0 = %f, %f, %f\n",x0,y0,z0); - } -#endif // MANIFOLD_THYLAKOID_DEBUG -#ifndef USE_PHONY_LAMMPS - if (x0 < domain->boxlo[0]) { - char msg[2048]; - sprintf(msg,"Thylakoid expects xlo of at most %f, but found %f", - x0, domain->boxlo[0]); - error->one(FLERR,msg); - } - if (y0 < domain->boxlo[1]) { - char msg[2048]; - sprintf(msg,"Thylakoid expects ylo of at most %f, but found %f", - y0, domain->boxlo[1]); - error->one(FLERR,msg); - } -#endif + if (x0 < domain->boxlo[0]) + error->one(FLERR,"Thylakoid expects xlo of at most {:.8f}, but found {:.8f}", x0, domain->boxlo[0]); + + if (y0 < domain->boxlo[1]) + error->one(FLERR,"Thylakoid expects ylo of at most {:.8f}, but found {:.8f}",y0, domain->boxlo[1]); // Add some padding to prevent improper lookups. z0 -= pad; @@ -197,24 +182,11 @@ void manifold_thylakoid::init_domains() Ly = y1 - y0; Lz = z1 - z0; -#ifndef USE_PHONY_LAMMPS - char msg[2048]; - if (x1 > domain->boxhi[0]) { - sprintf(msg,"Expected xhi larger than current box has: %f > %f", - x1, domain->boxhi[0]); - error->one(FLERR,msg); - } - if (y1 > domain->boxhi[1]) { - sprintf(msg,"Expected yhi larger than current box has: %f > %f", - y1, domain->boxhi[1]); - error->one(FLERR,msg); - } - // if (z1 > domain->boxhi[2]) { - // sprintf(msg,"Expected zhi larger than current box has: %f > %f", - // z1, domain->boxhi[2]); - // error->one(FLERR,msg); - // } -#endif + if (x1 > domain->boxhi[0]) + error->one(FLERR,"Expected xhi larger than current box has: {:.8f} > {:.8f}", x1, domain->boxhi[0]); + + if (y1 > domain->boxhi[1]) + error->one(FLERR,"Expected yhi larger than current box has: {:.8f} > {:.8f}", y1, domain->boxhi[1]); // Create and add the manifold parts to the array. thyla_part *p; @@ -256,11 +228,6 @@ void manifold_thylakoid::init_domains() bl.hi[2] = (1.0 + safety_fac) * Reff; // double X0, double R0, double R, double s, -#ifdef MANIFOLD_THYLAKOID_DEBUG - if (comm->me == 0) { - fprintf(screen,"x0, r0, R = %f, %f, %f\n", bl.pt[0], rB, lB); - } -#endif // MANIFOLD_THYLAKOID_DEBUG p = make_cyl_to_plane_part(bl.pt[0], rB, lB, -1, bl.pt); set_domain(p, bl.lo, bl.hi); parts.push_back(p); @@ -279,11 +246,6 @@ void manifold_thylakoid::init_domains() br.hi[2] = (1.0 + safety_fac) * Reff; // double X0, double R0, double R, double s, -#ifdef MANIFOLD_THYLAKOID_DEBUG - if (comm->me == 0) { - fprintf(screen,"x0, r0, R = %f, %f, %f\n", br.pt[0], rB, lB); - } -#endif // MANIFOLD_THYLAKOID_DEBUG p = make_cyl_to_plane_part(br.pt[0], rB, lB, 1, br.pt); set_domain(p, br.lo, br.hi); parts.push_back(p); @@ -306,12 +268,6 @@ void manifold_thylakoid::init_domains() p = make_cyl_part( 0, 1, 1, bc.pt, rB ); set_domain( p, bc.lo, bc.hi ); -#ifdef MANIFOLD_THYLAKOID_DEBUG - if (comm->me == 0) { - fprintf(screen,"Cylinder lives on [ %f x %f ] x [ %f x %f ] x [ %f x %f]\n", - bc.lo[0], bc.hi[0], bc.lo[1], bc.hi[1], bc.lo[2], bc.hi[2]); - } -#endif // MANIFOLD_THYLAKOID_DEBUG parts.push_back(p); @@ -478,41 +434,18 @@ void manifold_thylakoid::init_domains() prr.pt[0], br.pt[0] + lB); error->one(FLERR,msg); } - - // For debugging, print the domains and coms: -#ifdef MANIFOLD_THYLAKOID_DEBUG - if (comm->me == 0) { - FILE *fp_doms = fopen("test_doms.dat","w"); - FILE *fp_coms = fopen("test_coms.dat","w"); - print_part_data(fp_doms, fp_coms); - fclose(fp_doms); - fclose(fp_coms); - } -#endif // MANIFOLD_THYLAKOID_DEBUG } void manifold_thylakoid::set_domain( thyla_part *p, const std::vector &lo, const std::vector &hi ) { -#ifdef MANIFOLD_THYLAKOID_DEBUG - if (comm->me == 0) { - fprintf(screen,"Adding part with domain [%f, %f] x [%f, %f] x [%f, %f]\n", - lo[0],hi[0],lo[1],hi[1],lo[2],hi[2] ); - } -#endif // MANIFOLD_THYLAKOID_DEBUG if (lo[0] >= hi[0]) { - char msg[2048]; - sprintf(msg,"xlo >= xhi (%f >= %f)",lo[0],hi[0]); - error->one(FLERR,msg); + error->one(FLERR,"xlo >= xhi ({:.8f} >= {:.8f})",lo[0],hi[0]); } else if (lo[1] >= hi[1]) { - char msg[2048]; - sprintf(msg,"ylo >= yhi (%f >= %f)",lo[1],hi[1]); - error->one(FLERR,msg); + error->one(FLERR,"ylo >= yhi ({:.8f} >= {:.8f})",lo[1],hi[1]); } else if (lo[2] >= hi[2]) { - char msg[2048]; - sprintf(msg,"zlo >= zhi (%f >= %f)",lo[2],hi[2]); - error->one(FLERR,msg); + error->one(FLERR,"zlo >= zhi ({:.8f} >= {:.8f})",lo[2],hi[2]); } p->xlo = lo[0]; p->ylo = lo[1]; @@ -612,21 +545,3 @@ thyla_part *manifold_thylakoid::make_cyl_to_plane_part(double X0, double R0, dou thyla_part *p = new thyla_part(thyla_part::THYLA_TYPE_CYL_TO_PLANE,args,0,0,0,0,0,0); return p; } - - - - -void manifold_thylakoid::print_part_data( FILE *fp_doms, FILE *fp_coms ) -{ - for (std::size_t i = 0; i < parts.size(); ++i) { - thyla_part *p = parts[i]; - fprintf(fp_doms, "%f %f\n", p->xlo, p->ylo); - fprintf(fp_doms, "%f %f\n", p->xlo, p->yhi); - fprintf(fp_doms, "%f %f\n", p->xhi, p->yhi); - fprintf(fp_doms, "%f %f\n", p->xhi, p->ylo); - fprintf(fp_doms, "%f %f\n\n",p->xlo, p->ylo); - fprintf(fp_coms, "%f %f\n", p->x0, p->y0 ); - } -} - - diff --git a/src/USER-MANIFOLD/manifold_thylakoid.h b/src/USER-MANIFOLD/manifold_thylakoid.h index cdd69d05cc..24a6ab33d9 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid.h +++ b/src/USER-MANIFOLD/manifold_thylakoid.h @@ -25,45 +25,39 @@ namespace user_manifold { class manifold_thylakoid : public manifold { public: enum { NPARAMS = 3 }; - manifold_thylakoid( LAMMPS *lmp, int, char ** ); + manifold_thylakoid(LAMMPS *lmp, int, char **); virtual ~manifold_thylakoid(); - virtual double g( const double *x ); - virtual void n( const double *x, double *n ); + virtual double g(const double *x); + virtual void n(const double *x, double *n); - static const char* type() { return "thylakoid"; } + static const char *type() { return "thylakoid"; } virtual const char *id() { return type(); } static int expected_argc() { return NPARAMS; } virtual int nparams() { return NPARAMS; } - virtual void post_param_init(); - virtual void checkup(); // Some diagnostics... + virtual void checkup(); // Some diagnostics... private: void init_domains(); - thyla_part *get_thyla_part( const double *x, int *err_flag, std::size_t *idx = nullptr ); - int is_in_domain( thyla_part *p, const double *x ); + thyla_part *get_thyla_part(const double *x, int *err_flag, std::size_t *idx = nullptr); + int is_in_domain(thyla_part *p, const double *x); void check_overlap(); - std::vector parts; + std::vector parts; - thyla_part *make_plane_part (double a, double b, double c, - const std::vector &pt); - thyla_part *make_cyl_part (double a, double b, double c, - const std::vector &pt, double R); + thyla_part *make_plane_part(double a, double b, double c, const std::vector &pt); + thyla_part *make_cyl_part(double a, double b, double c, const std::vector &pt, + double R); thyla_part *make_sphere_part(const std::vector &pt, double R); thyla_part *make_cyl_to_plane_part(double X0, double R0, double R, double s, - const std::vector &pt ); + const std::vector &pt); - - void set_domain( thyla_part *p, const std::vector &lo, - const std::vector &hi ); - - void print_part_data( FILE *fp_doms, FILE *fp_coms ); + void set_domain(thyla_part *p, const std::vector &lo, const std::vector &hi); // Coefficients for the thylakoid model. At the moment it is just // a cylinder, we slowly expand it. - double pad; // Padding to make sure periodic images are mapped back properly. + double pad; // Padding to make sure periodic images are mapped back properly. double LB, lT, lB, wB, LT; // Domain size: @@ -72,10 +66,8 @@ namespace user_manifold { double Lx, Ly, Lz; }; +} // namespace user_manifold +} // namespace LAMMPS_NS -} // namespace LAMMPS_NS - -} - -#endif // LMP_MANIFOLD_THYLAKOID_H +#endif // LMP_MANIFOLD_THYLAKOID_H diff --git a/src/USER-MANIFOLD/manifold_thylakoid_shared.h b/src/USER-MANIFOLD/manifold_thylakoid_shared.h index a83603785b..381e618647 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid_shared.h +++ b/src/USER-MANIFOLD/manifold_thylakoid_shared.h @@ -14,7 +14,6 @@ #ifndef MANIFOLD_THYLAKOID_SHARED_H #define MANIFOLD_THYLAKOID_SHARED_H - #include "lmptype.h" #include @@ -22,7 +21,6 @@ namespace LAMMPS_NS { namespace user_manifold { - // The thylakoid is composed of many parts struct thyla_part { enum thyla_types { @@ -32,13 +30,13 @@ namespace user_manifold { THYLA_TYPE_CYL_TO_PLANE }; - thyla_part( int type, double *args, double xlo, double ylo, double zlo, - double xhi, double yhi, double zhi ); + thyla_part(int type, double *args, double xlo, double ylo, double zlo, double xhi, double yhi, + double zhi); thyla_part() : type(-1), x0(-1337), y0(-1337), z0(-1337) {} ~thyla_part(); - double g( const double *x ); - void n( const double *x, double *n ); + double g(const double *x); + void n(const double *x, double *n); int type; double params[7]; @@ -51,9 +49,7 @@ namespace user_manifold { double xlo, xhi, ylo, yhi, zlo, zhi; double x0, y0, z0; - }; // struct thyla_part - - + }; // struct thyla_part struct thyla_part_geom { thyla_part_geom() : pt(3), lo(3), hi(3) {} @@ -61,16 +57,12 @@ namespace user_manifold { // Function for mirroring thyla_geoms: enum DIRS { DIR_X, DIR_Y, DIR_Z }; - static void mirror( unsigned int axis, thyla_part_geom *m, - const thyla_part_geom *o ); + static void mirror(unsigned int axis, thyla_part_geom *m, const thyla_part_geom *o); - }; // struct thyla_part_geom + }; // struct thyla_part_geom +} // namespace user_manifold -} // namespace user_manifold +} // namespace LAMMPS_NS - -} // namespace LAMMPS_NS - - -#endif // MANIFOLD_THYLAKOID_SHARED_H +#endif // MANIFOLD_THYLAKOID_SHARED_H diff --git a/src/USER-MANIFOLD/manifold_torus.h b/src/USER-MANIFOLD/manifold_torus.h index 15dd06c6bf..fe7d0e9e0e 100644 --- a/src/USER-MANIFOLD/manifold_torus.h +++ b/src/USER-MANIFOLD/manifold_torus.h @@ -16,19 +16,17 @@ #include "manifold.h" - namespace LAMMPS_NS { namespace user_manifold { - class manifold_torus : public manifold { public: - enum {NPARAMS=2}; - manifold_torus( LAMMPS *, int, char ** ); + enum { NPARAMS = 2 }; + manifold_torus(LAMMPS *, int, char **); ~manifold_torus() {} - virtual double g( const double *x ); - virtual void n( const double *x, double *n ); + virtual double g(const double *x); + virtual void n(const double *x, double *n); static const char *type() { return "torus"; } virtual const char *id() { return type(); } @@ -36,10 +34,8 @@ namespace user_manifold { virtual int nparams() { return NPARAMS; } }; -} +} // namespace user_manifold -} +} // namespace LAMMPS_NS - - -#endif // LMP_MANIFOLD_TORUS_H +#endif // LMP_MANIFOLD_TORUS_H diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h index f9440d9cbf..1b2da7f0d5 100644 --- a/src/USER-MEAMC/meam.h +++ b/src/USER-MEAMC/meam.h @@ -14,7 +14,7 @@ #ifndef LMP_MEAM_H #define LMP_MEAM_H -#include "math_const.h" // IWYU pragma: export +#include "math_const.h" // IWYU pragma: export #include #include @@ -26,14 +26,13 @@ class Memory; typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI } lattice_t; -class MEAM -{ -public: - MEAM(Memory* mem); +class MEAM { + public: + MEAM(Memory *mem); ~MEAM(); -private: - Memory* memory; + private: + Memory *memory; // cutforce = force cutoff // cutforcesq = force cutoff squared @@ -97,7 +96,7 @@ private: int eltind[maxelt][maxelt]; int neltypes; - double** phir; + double **phir; double **phirar, **phirar1, **phirar2, **phirar3, **phirar4, **phirar5, **phirar6; @@ -110,13 +109,13 @@ private: int emb_lin_neg, bkgd_dyn; double gsmooth_factor; - int vind2D[3][3], vind3D[3][3][3]; // x-y-z to Voigt-like index - int v2D[6], v3D[10]; // multiplicity of Voigt index (i.e. [1] -> xy+yx = 2 + int vind2D[3][3], vind3D[3][3][3]; // x-y-z to Voigt-like index + int v2D[6], v3D[10]; // multiplicity of Voigt index (i.e. [1] -> xy+yx = 2 int nr, nrar; double dr, rdrar; -public: + public: int nmax; double *rho, *rho0, *rho1, *rho2, *rho3, *frhop; double *gamma, *dgamma1, *dgamma2, *dgamma3, *arho2b; @@ -129,13 +128,14 @@ public: double stheta_meam[maxelt][maxelt]; double ctheta_meam[maxelt][maxelt]; -protected: + protected: // meam_funcs.cpp //----------------------------------------------------------------------------- // Cutoff function // - static double fcut(const double xi) { + static double fcut(const double xi) + { double a; if (xi >= 1.0) return 1.0; @@ -144,7 +144,8 @@ protected: else { // ( 1.d0 - (1.d0 - xi)**4 )**2, but with better codegen a = 1.0 - xi; - a *= a; a *= a; + a *= a; + a *= a; a = 1.0 - a; return a * a; } @@ -153,7 +154,8 @@ protected: //----------------------------------------------------------------------------- // Cutoff function and derivative // - static double dfcut(const double xi, double& dfc) { + static double dfcut(const double xi, double &dfc) + { double a, a3, a4, a1m4; if (xi >= 1.0) { dfc = 0.0; @@ -165,10 +167,10 @@ protected: a = 1.0 - xi; a3 = a * a * a; a4 = a * a3; - a1m4 = 1.0-a4; + a1m4 = 1.0 - a4; dfc = 8 * a1m4 * a3; - return a1m4*a1m4; + return a1m4 * a1m4; } } @@ -176,13 +178,14 @@ protected: // Derivative of Cikj w.r.t. rij // Inputs: rij,rij2,rik2,rjk2 // - static double dCfunc(const double rij2, const double rik2, const double rjk2) { - double rij4, a, asq, b,denom; + static double dCfunc(const double rij2, const double rik2, const double rjk2) + { + double rij4, a, asq, b, denom; rij4 = rij2 * rij2; a = rik2 - rjk2; b = rik2 + rjk2; - asq = a*a; + asq = a * a; denom = rij4 - asq; denom = denom * denom; return -4 * (-2 * rij2 * asq + rij4 * b + asq * b) / denom; @@ -192,8 +195,9 @@ protected: // Derivative of Cikj w.r.t. rik and rjk // Inputs: rij,rij2,rik2,rjk2 // - static void dCfunc2(const double rij2, const double rik2, const double rjk2, - double& dCikj1, double& dCikj2) { + static void dCfunc2(const double rij2, const double rik2, const double rjk2, double &dCikj1, + double &dCikj2) + { double rij4, rik4, rjk4, a, denom; rij4 = rij2 * rij2; @@ -209,34 +213,40 @@ protected: double G_gam(const double gamma, const int ibar, int &errorflag) const; double dG_gam(const double gamma, const int ibar, double &dG) const; static double zbl(const double r, const int z1, const int z2); - double embedding(const double A, const double Ec, const double rhobar, double& dF) const; - static double erose(const double r, const double re, const double alpha, const double Ec, const double repuls, const double attrac, const int form); + double embedding(const double A, const double Ec, const double rhobar, double &dF) const; + static double erose(const double r, const double re, const double alpha, const double Ec, + const double repuls, const double attrac, const int form); - static void get_shpfcn(const lattice_t latt, const double sthe, const double cthe, double (&s)[3]); + static void get_shpfcn(const lattice_t latt, const double sthe, const double cthe, + double (&s)[3]); - static int get_Zij2(const lattice_t latt, const double cmin, const double cmax, - const double sthe, double &a, double &S); + static int get_Zij2(const lattice_t latt, const double cmin, const double cmax, const double sthe, + double &a, double &S); static int get_Zij2_b2nn(const lattice_t latt, const double cmin, const double cmax, double &S); -protected: - void meam_checkindex(int, int, int, int*, int*); - void getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double** x, int numneigh, - int* firstneigh, int numneigh_full, int* firstneigh_full, int ntype, int* type, int* fmap); - void calc_rho1(int i, int ntype, int* type, int* fmap, double** x, int numneigh, int* firstneigh, - double* scrfcn, double* fcpair); + protected: + void meam_checkindex(int, int, int, int *, int *); + void getscreen(int i, double *scrfcn, double *dscrfcn, double *fcpair, double **x, int numneigh, + int *firstneigh, int numneigh_full, int *firstneigh_full, int ntype, int *type, + int *fmap); + void calc_rho1(int i, int ntype, int *type, int *fmap, double **x, int numneigh, int *firstneigh, + double *scrfcn, double *fcpair); void alloyparams(); void compute_pair_meam(); double phi_meam(double, int, int); - double phi_meam_series(const double scrn, const int Z1, const int Z2, const int a, const int b, const double r, const double arat); + double phi_meam_series(const double scrn, const int Z1, const int Z2, const int a, const int b, + const double r, const double arat); void compute_reference_density(); - void get_tavref(double*, double*, double*, double*, double*, double*, double, double, double, double, - double, double, double, int, int, lattice_t); - void get_sijk(double, int, int, int, double*); - void get_densref(double, int, int, double*, double*, double*, double*, double*, double*, double*, double*); + void get_tavref(double *, double *, double *, double *, double *, double *, double, double, + double, double, double, double, double, int, int, lattice_t); + void get_sijk(double, int, int, int, double *); + void get_densref(double, int, int, double *, double *, double *, double *, double *, double *, + double *, double *); void interpolate_meam(int); -public: + public: + // clang-format off //----------------------------------------------------------------------------- // convert lattice spec to lattice_t // only use single-element lattices if single=true @@ -269,41 +279,46 @@ public: } return true; } - + // clang-format on static int get_Zij(const lattice_t latt); - void meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* atwt, double* alpha, - double* b0, double* b1, double* b2, double* b3, double* alat, double* esub, - double* asub, double* t0, double* t1, double* t2, double* t3, double* rozero, - int* ibar); - void meam_setup_param(int which, double value, int nindex, int* index /*index(3)*/, int* errorflag); - void meam_setup_done(double* cutmax); + void meam_setup_global(int nelt, lattice_t *lat, int *ielement, double *atwt, double *alpha, + double *b0, double *b1, double *b2, double *b3, double *alat, double *esub, + double *asub, double *t0, double *t1, double *t2, double *t3, + double *rozero, int *ibar); + void meam_setup_param(int which, double value, int nindex, int *index /*index(3)*/, + int *errorflag); + void meam_setup_done(double *cutmax); void meam_dens_setup(int atom_nmax, int nall, int n_neigh); - void meam_dens_init(int i, int ntype, int* type, int* fmap, double** x, int numneigh, int* firstneigh, - int numneigh_full, int* firstneigh_full, int fnoffset); - void meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom, double* eng_vdwl, - double* eatom, int ntype, int* type, int* fmap, double** scale, int& errorflag); - void meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int vflag_atom, double* eng_vdwl, - double* eatom, int ntype, int* type, int* fmap, double** scale, double** x, int numneigh, int* firstneigh, - int numneigh_full, int* firstneigh_full, int fnoffset, double** f, double** vatom); + void meam_dens_init(int i, int ntype, int *type, int *fmap, double **x, int numneigh, + int *firstneigh, int numneigh_full, int *firstneigh_full, int fnoffset); + void meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom, + double *eng_vdwl, double *eatom, int ntype, int *type, int *fmap, + double **scale, int &errorflag); + void meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int vflag_atom, + double *eng_vdwl, double *eatom, int ntype, int *type, int *fmap, double **scale, + double **x, int numneigh, int *firstneigh, int numneigh_full, + int *firstneigh_full, int fnoffset, double **f, double **vatom); }; // Functions we need for compat -static inline bool iszero(const double f) { +static inline bool iszero(const double f) +{ return fabs(f) < 1e-20; } -static inline bool isone(const double f) { - return fabs(f-1.0) < 1e-20; +static inline bool isone(const double f) +{ + return fabs(f - 1.0) < 1e-20; } // Helper functions -static inline double fdiv_zero(const double n, const double d) { - if (iszero(d)) - return 0.0; +static inline double fdiv_zero(const double n, const double d) +{ + if (iszero(d)) return 0.0; return n / d; } -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h index c7ed7e18fc..f8adf359b2 100644 --- a/src/USER-MEAMC/pair_meamc.h +++ b/src/USER-MEAMC/pair_meamc.h @@ -47,12 +47,12 @@ class PairMEAMC : public Pair { private: class MEAM *meam_inst; - double cutmax; // max cutoff for all elements - int nlibelements; // # of library elements - std::vector libelements; // names of library elements - std::vector mass; // mass of library element + double cutmax; // max cutoff for all elements + int nlibelements; // # of library elements + std::vector libelements; // names of library elements + std::vector mass; // mass of library element - double **scale; // scaling factor for adapt + double **scale; // scaling factor for adapt void allocate(); void read_files(const std::string &, const std::string &); @@ -61,7 +61,7 @@ class PairMEAMC : public Pair { void neigh_strip(int, int *, int *, int **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/atom_vec_edpd.h b/src/USER-MESODPD/atom_vec_edpd.h index 9f6c01897c..5a6defb88b 100644 --- a/src/USER-MESODPD/atom_vec_edpd.h +++ b/src/USER-MESODPD/atom_vec_edpd.h @@ -35,12 +35,12 @@ class AtomVecEDPD : public AtomVec { void data_atom_post(int); private: - double *edpd_cv,*edpd_temp,*edpd_flux; + double *edpd_cv, *edpd_temp, *edpd_flux; double **vest; double *vest_temp; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/atom_vec_mdpd.h b/src/USER-MESODPD/atom_vec_mdpd.h index 4b29038017..62321a2819 100644 --- a/src/USER-MESODPD/atom_vec_mdpd.h +++ b/src/USER-MESODPD/atom_vec_mdpd.h @@ -36,11 +36,11 @@ class AtomVecMDPD : public AtomVec { void pack_property_atom(int, double *, int, int); private: - double *rho,*drho; + double *rho, *drho; double **vest; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/atom_vec_tdpd.h b/src/USER-MESODPD/atom_vec_tdpd.h index b061b48c41..0e362705dc 100644 --- a/src/USER-MESODPD/atom_vec_tdpd.h +++ b/src/USER-MESODPD/atom_vec_tdpd.h @@ -41,7 +41,7 @@ class AtomVecTDPD : public AtomVec { int cc_species; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/compute_edpd_temp_atom.h b/src/USER-MESODPD/compute_edpd_temp_atom.h index b5c4d84e89..bc66d8fbf3 100644 --- a/src/USER-MESODPD/compute_edpd_temp_atom.h +++ b/src/USER-MESODPD/compute_edpd_temp_atom.h @@ -37,7 +37,7 @@ class ComputeEDPDTempAtom : public Compute { double *temp_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/compute_tdpd_cc_atom.h b/src/USER-MESODPD/compute_tdpd_cc_atom.h index db26e512dd..4736f7f393 100644 --- a/src/USER-MESODPD/compute_tdpd_cc_atom.h +++ b/src/USER-MESODPD/compute_tdpd_cc_atom.h @@ -38,7 +38,7 @@ class ComputeTDPDCCAtom : public Compute { double *cc_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/fix_edpd_source.h b/src/USER-MESODPD/fix_edpd_source.h index 81190becdc..3de1477406 100644 --- a/src/USER-MESODPD/fix_edpd_source.h +++ b/src/USER-MESODPD/fix_edpd_source.h @@ -38,7 +38,7 @@ class FixEDPDSource : public Fix { double value; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/fix_mvv_dpd.h b/src/USER-MESODPD/fix_mvv_dpd.h index 496898cf2b..5a4221d536 100644 --- a/src/USER-MESODPD/fix_mvv_dpd.h +++ b/src/USER-MESODPD/fix_mvv_dpd.h @@ -39,7 +39,7 @@ class FixMvvDPD : public Fix { double verlet; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/fix_mvv_edpd.h b/src/USER-MESODPD/fix_mvv_edpd.h index 194278e57d..30dca5041e 100644 --- a/src/USER-MESODPD/fix_mvv_edpd.h +++ b/src/USER-MESODPD/fix_mvv_edpd.h @@ -39,7 +39,7 @@ class FixMvvEDPD : public Fix { double verlet; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/fix_mvv_tdpd.h b/src/USER-MESODPD/fix_mvv_tdpd.h index b64121b622..f35e9b31bb 100644 --- a/src/USER-MESODPD/fix_mvv_tdpd.h +++ b/src/USER-MESODPD/fix_mvv_tdpd.h @@ -40,7 +40,7 @@ class FixMvvTDPD : public Fix { int cc_species; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/fix_tdpd_source.h b/src/USER-MESODPD/fix_tdpd_source.h index 6a73de9d09..0b0b34536a 100644 --- a/src/USER-MESODPD/fix_tdpd_source.h +++ b/src/USER-MESODPD/fix_tdpd_source.h @@ -39,7 +39,7 @@ class FixTDPDSource : public Fix { double value; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/pair_edpd.h b/src/USER-MESODPD/pair_edpd.h index f1a808c59e..6320404933 100644 --- a/src/USER-MESODPD/pair_edpd.h +++ b/src/USER-MESODPD/pair_edpd.h @@ -42,21 +42,21 @@ class PairEDPD : public Pair { protected: double cut_global; int seed; - double **cut,**cutT; - double **a0,**gamma; + double **cut, **cutT; + double **a0, **gamma; double **power; double **slope; double **kappa; double **powerT; int power_flag, kappa_flag; - double ***sc,***kc; + double ***sc, ***kc; class RanMars *random; class RanMars *randomT; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/pair_mdpd.h b/src/USER-MESODPD/pair_mdpd.h index bb436f5137..49db0ee6af 100644 --- a/src/USER-MESODPD/pair_mdpd.h +++ b/src/USER-MESODPD/pair_mdpd.h @@ -41,17 +41,17 @@ class PairMDPD : public Pair { virtual void write_data_all(FILE *); protected: - double cut_global,temperature; + double cut_global, temperature; int seed; double **cut, **cut_r; - double **A_att,**B_rep; - double **gamma,**sigma; + double **A_att, **B_rep; + double **gamma, **sigma; class RanMars *random; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/pair_mdpd_rhosum.h b/src/USER-MESODPD/pair_mdpd_rhosum.h index 7b44e04510..8c3435b2bf 100644 --- a/src/USER-MESODPD/pair_mdpd_rhosum.h +++ b/src/USER-MESODPD/pair_mdpd_rhosum.h @@ -44,7 +44,7 @@ class PairMDPDRhoSum : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESODPD/pair_tdpd.h b/src/USER-MESODPD/pair_tdpd.h index 92ac86ba73..71aa9618ff 100644 --- a/src/USER-MESODPD/pair_tdpd.h +++ b/src/USER-MESODPD/pair_tdpd.h @@ -40,19 +40,19 @@ class PairTDPD : public Pair { double single(int, int, int, int, double, double, double, double &); protected: - double cut_global,temperature; - int seed,cc_species; - double **cut,**cutcc; - double **a0,**gamma,**sigma; + double cut_global, temperature; + int seed, cc_species; + double **cut, **cutcc; + double **a0, **gamma, **sigma; double **power; - double ***kappa,***epsilon; + double ***kappa, ***epsilon; double ***powercc; class RanMars *random; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESONT/atom_vec_mesont.h b/src/USER-MESONT/atom_vec_mesont.h index fbfa607892..a919532682 100644 --- a/src/USER-MESONT/atom_vec_mesont.h +++ b/src/USER-MESONT/atom_vec_mesont.h @@ -31,7 +31,7 @@ class AtomVecMesoNT : public AtomVec { AtomVecMesoNT(class LAMMPS *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESONT/compute_mesont.h b/src/USER-MESONT/compute_mesont.h index efa5f029a5..51e6f541a3 100644 --- a/src/USER-MESONT/compute_mesont.h +++ b/src/USER-MESONT/compute_mesont.h @@ -41,11 +41,11 @@ class ComputeMesoNT : public Compute { int nmax; double *energy; - enum ComputeType {ES, EB, ET}; + enum ComputeType { ES, EB, ET }; ComputeType compute_type; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESONT/export_mesont.h b/src/USER-MESONT/export_mesont.h index 517b445d54..9c8baa1909 100644 --- a/src/USER-MESONT/export_mesont.h +++ b/src/USER-MESONT/export_mesont.h @@ -16,31 +16,32 @@ #ifdef __cplusplus extern "C" { #endif - // see ExportCNT.f90 in lib/mesont for function details - void mesont_lib_TPBInit(); - void mesont_lib_TPMInit(const int& M, const int& N); - void mesont_lib_SetTablePath(const char* TPMFile, const int& N); +// see ExportCNT.f90 in lib/mesont for function details +void mesont_lib_TPBInit(); +void mesont_lib_TPMInit(const int &M, const int &N); +void mesont_lib_SetTablePath(const char *TPMFile, const int &N); - void mesont_lib_InitCNTPotModule(const int& STRModel, const int& STRParams, - const int& YMType, const int& BNDModel, const double& Rref); +void mesont_lib_InitCNTPotModule(const int &STRModel, const int &STRParams, const int &YMType, + const int &BNDModel, const double &Rref); - double mesont_lib_get_R(); +double mesont_lib_get_R(); - void mesont_lib_TubeStretchingForceField(double& U1, double& U2, double* F1, - double* F2, double* S1, double* S2, const double* X1, const double* X2, - const double& R12, const double& L12); +void mesont_lib_TubeStretchingForceField(double &U1, double &U2, double *F1, double *F2, double *S1, + double *S2, const double *X1, const double *X2, + const double &R12, const double &L12); - void mesont_lib_TubeBendingForceField(double& U1, double& U2, double& U3, - double* F1, double* F2, double* F3, double* S1, double* S2, double* S3, - const double* X1, const double* X2, const double* X3, const double& R123, - const double& L123, int& BBF2 ); +void mesont_lib_TubeBendingForceField(double &U1, double &U2, double &U3, double *F1, double *F2, + double *F3, double *S1, double *S2, double *S3, + const double *X1, const double *X2, const double *X3, + const double &R123, const double &L123, int &BBF2); - void mesont_lib_SegmentTubeForceField(double& U1, double& U2, double *U, - double* F1, double* F2, double* F, double* Fe, double* S1, double* S2, - double* S, double* Se, const double* X1, const double* X2, - const double& R12, const int& N, const double* X, const double* Xe, - const int* BBF, const double& R, const int& E1, const int& E2, - const int& Ee, const int& TPMType); +void mesont_lib_SegmentTubeForceField(double &U1, double &U2, double *U, double *F1, double *F2, + double *F, double *Fe, double *S1, double *S2, double *S, + double *Se, const double *X1, const double *X2, + const double &R12, const int &N, const double *X, + const double *Xe, const int *BBF, const double &R, + const int &E1, const int &E2, const int &Ee, + const int &TPMType); #ifdef __cplusplus } diff --git a/src/USER-MESONT/pair_mesocnt.h b/src/USER-MESONT/pair_mesocnt.h index 7991996d7b..8cd8d0c923 100644 --- a/src/USER-MESONT/pair_mesocnt.h +++ b/src/USER-MESONT/pair_mesocnt.h @@ -35,28 +35,27 @@ class PairMesoCNT : public Pair { double init_one(int, int); protected: - int uinf_points,gamma_points,phi_points,usemi_points; - int nlocal_size,reduced_neigh_size; - int *reduced_nlist,*numchainlist; - int **reduced_neighlist,**nchainlist,**endlist; + int uinf_points, gamma_points, phi_points, usemi_points; + int nlocal_size, reduced_neigh_size; + int *reduced_nlist, *numchainlist; + int **reduced_neighlist, **nchainlist, **endlist; int ***chainlist; - double ang,ang_inv,eunit,funit; - double delta1,delta2; - double r,rsq,d,rc,rcsq,rc0,cutoff,cutoffsq; - double r_ang,rsq_ang,d_ang,rc_ang,rcsq_ang,cutoff_ang,cutoffsq_ang; - double sig,sig_ang,comega,ctheta; - double hstart_uinf,hstart_gamma, - hstart_phi,psistart_phi,hstart_usemi,xistart_usemi; - double delh_uinf,delh_gamma,delh_phi,delpsi_phi,delh_usemi,delxi_usemi; + double ang, ang_inv, eunit, funit; + double delta1, delta2; + double r, rsq, d, rc, rcsq, rc0, cutoff, cutoffsq; + double r_ang, rsq_ang, d_ang, rc_ang, rcsq_ang, cutoff_ang, cutoffsq_ang; + double sig, sig_ang, comega, ctheta; + double hstart_uinf, hstart_gamma, hstart_phi, psistart_phi, hstart_usemi, xistart_usemi; + double delh_uinf, delh_gamma, delh_phi, delpsi_phi, delh_usemi, delxi_usemi; - double p1[3],p2[3],p[3],m[3]; - double *param,*w,*wnode; + double p1[3], p2[3], p[3], m[3]; + double *param, *w, *wnode; double **dq_w; - double ***q1_dq_w,***q2_dq_w; - double *uinf_data,*gamma_data,**phi_data,**usemi_data; - double **uinf_coeff,**gamma_coeff,****phi_coeff,****usemi_coeff; - double **flocal,**fglobal,**basis; + double ***q1_dq_w, ***q2_dq_w; + double *uinf_data, *gamma_data, **phi_data, **usemi_data; + double **uinf_coeff, **gamma_coeff, ****phi_coeff, ****usemi_coeff; + double **flocal, **fglobal, **basis; char *file; @@ -67,59 +66,56 @@ class PairMesoCNT : public Pair { void sort(int *, int); void read_file(); void read_data(FILE *, double *, double &, double &, int); - void read_data(FILE *, double **, double &, double &, - double &, double &, int); + void read_data(FILE *, double **, double &, double &, double &, double &, int); void spline_coeff(double *, double **, double, int); void spline_coeff(double **, double ****, double, double, int); double spline(double, double, double, double **, int); double dspline(double, double, double, double **, int); - double spline(double, double, double, double, double, double, - double ****, int); - double dxspline(double, double, double, double, double, double, - double ****, int); - double dyspline(double, double, double, double, double, double, - double ****, int); + double spline(double, double, double, double, double, double, double ****, int); + double dxspline(double, double, double, double, double, double, double ****, int); + double dyspline(double, double, double, double, double, double, double ****, int); - void geometry(const double *, const double *, const double *, - const double *, const double *, + void geometry(const double *, const double *, const double *, const double *, const double *, double *, double *, double *, double **); - void weight(const double *, const double *, const double *, - const double *, double &, double *, double *, - double *, double *); + void weight(const double *, const double *, const double *, const double *, double &, double *, + double *, double *, double *); void finf(const double *, double &, double **); void fsemi(const double *, double &, double &, double **); // inlined functions for efficiency - inline double heaviside(double x) { - if (x > 0) return 1.0; - else return 0.0; + inline double heaviside(double x) + { + if (x > 0) + return 1.0; + else + return 0.0; } - inline double s(double x) { - return heaviside(-x) + heaviside(x)*heaviside(1-x)*(1 - x*x*(3 - 2*x)); + inline double s(double x) + { + return heaviside(-x) + heaviside(x) * heaviside(1 - x) * (1 - x * x * (3 - 2 * x)); } - inline double ds(double x) { - return 6 * heaviside(x) * heaviside(1-x) * x * (x-1); - } + inline double ds(double x) { return 6 * heaviside(x) * heaviside(1 - x) * x * (x - 1); } - inline double s5(double x) { + inline double s5(double x) + { double x2 = x * x; - return heaviside(-x) - + heaviside(x)*heaviside(1-x)*(1 - x2*x*(6*x2 - 15*x + 10)); + return heaviside(-x) + heaviside(x) * heaviside(1 - x) * (1 - x2 * x * (6 * x2 - 15 * x + 10)); } - inline double ds5(double x) { + inline double ds5(double x) + { double x2 = x * x; - return -30 * heaviside(x) * heaviside(1-x) * x2 * (x2 - 2*x + 1); + return -30 * heaviside(x) * heaviside(1 - x) * x2 * (x2 - 2 * x + 1); } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MESONT/pair_mesont_tpm.h b/src/USER-MESONT/pair_mesont_tpm.h index 2a0db535e6..534fb25180 100644 --- a/src/USER-MESONT/pair_mesont_tpm.h +++ b/src/USER-MESONT/pair_mesont_tpm.h @@ -42,14 +42,14 @@ class PairMESONTTPM : public Pair { void write_data_all(FILE *); virtual void init_style(); - double energy_s; // accumulated energies for stretching - double energy_b; // accumulated energies for bending - double energy_t; // accumulated energies for tube-tube interaction - double *eatom_s, *eatom_b, *eatom_t; // accumulated per-atom values + double energy_s; // accumulated energies for stretching + double energy_b; // accumulated energies for bending + double energy_t; // accumulated energies for tube-tube interaction + double *eatom_s, *eatom_b, *eatom_t; // accumulated per-atom values protected: int BendingMode, TPMType; - char* tab_path; + char *tab_path; int tab_path_length; double cut_global; double **cut; @@ -60,7 +60,7 @@ class PairMESONTTPM : public Pair { virtual void *extract(const char *, int &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MGPT/mgpt_bgmul_7.c.h b/src/USER-MGPT/mgpt_bgmul_7.c.h index 5719697759..dfe42f8c77 100644 --- a/src/USER-MGPT/mgpt_bgmul_7.c.h +++ b/src/USER-MGPT/mgpt_bgmul_7.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_linalg.h b/src/USER-MGPT/mgpt_linalg.h index 20993af68c..ecb2db22af 100644 --- a/src/USER-MGPT/mgpt_linalg.h +++ b/src/USER-MGPT/mgpt_linalg.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_mmul3_538.c.h b/src/USER-MGPT/mgpt_mmul3_538.c.h index d615902214..5810f709b1 100644 --- a/src/USER-MGPT/mgpt_mmul3_538.c.h +++ b/src/USER-MGPT/mgpt_mmul3_538.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_mmul3_748.c.h b/src/USER-MGPT/mgpt_mmul3_748.c.h index f6104c52a7..c020c13d29 100644 --- a/src/USER-MGPT/mgpt_mmul3_748.c.h +++ b/src/USER-MGPT/mgpt_mmul3_748.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_mmul3d_526.c.h b/src/USER-MGPT/mgpt_mmul3d_526.c.h index 0a7e763f63..9e1e507e06 100644 --- a/src/USER-MGPT/mgpt_mmul3d_526.c.h +++ b/src/USER-MGPT/mgpt_mmul3d_526.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_mmul3d_744.c.h b/src/USER-MGPT/mgpt_mmul3d_744.c.h index cfbe1236c6..df958ee14e 100644 --- a/src/USER-MGPT/mgpt_mmul3d_744.c.h +++ b/src/USER-MGPT/mgpt_mmul3d_744.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_mmul_bg_552.c.h b/src/USER-MGPT/mgpt_mmul_bg_552.c.h index 069f96907f..ff51c57e36 100644 --- a/src/USER-MGPT/mgpt_mmul_bg_552.c.h +++ b/src/USER-MGPT/mgpt_mmul_bg_552.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_mmul_bg_722.c.h b/src/USER-MGPT/mgpt_mmul_bg_722.c.h index 732bb1319a..20114d14e7 100644 --- a/src/USER-MGPT/mgpt_mmul_bg_722.c.h +++ b/src/USER-MGPT/mgpt_mmul_bg_722.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h b/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h index ce2fb5e159..24d80528ad 100644 --- a/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h +++ b/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h b/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h index da7e850cac..dcc3c85688 100644 --- a/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h +++ b/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_readpot.h b/src/USER-MGPT/mgpt_readpot.h index 11c2a1b4b0..77fb0939cc 100644 --- a/src/USER-MGPT/mgpt_readpot.h +++ b/src/USER-MGPT/mgpt_readpot.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_splinetab.h b/src/USER-MGPT/mgpt_splinetab.h index 7458c1ecdd..86fa842a19 100644 --- a/src/USER-MGPT/mgpt_splinetab.h +++ b/src/USER-MGPT/mgpt_splinetab.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_ttr_5022.c.h b/src/USER-MGPT/mgpt_ttr_5022.c.h index c588d4925f..2d02c43159 100644 --- a/src/USER-MGPT/mgpt_ttr_5022.c.h +++ b/src/USER-MGPT/mgpt_ttr_5022.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_ttr_5042.c.h b/src/USER-MGPT/mgpt_ttr_5042.c.h index f60ecb5fb1..1ecd76898a 100644 --- a/src/USER-MGPT/mgpt_ttr_5042.c.h +++ b/src/USER-MGPT/mgpt_ttr_5042.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_ttr_5123.c.h b/src/USER-MGPT/mgpt_ttr_5123.c.h index ecab1d2c47..41d0ce9c2d 100644 --- a/src/USER-MGPT/mgpt_ttr_5123.c.h +++ b/src/USER-MGPT/mgpt_ttr_5123.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_ttr_5141.c.h b/src/USER-MGPT/mgpt_ttr_5141.c.h index 0e3f04cdf4..ed2f696e6b 100644 --- a/src/USER-MGPT/mgpt_ttr_5141.c.h +++ b/src/USER-MGPT/mgpt_ttr_5141.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_ttr_7022.c.h b/src/USER-MGPT/mgpt_ttr_7022.c.h index 1e5e1cd94b..0c26cc0a68 100644 --- a/src/USER-MGPT/mgpt_ttr_7022.c.h +++ b/src/USER-MGPT/mgpt_ttr_7022.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_ttr_7042.c.h b/src/USER-MGPT/mgpt_ttr_7042.c.h index fb8cdb3123..439e6f666e 100644 --- a/src/USER-MGPT/mgpt_ttr_7042.c.h +++ b/src/USER-MGPT/mgpt_ttr_7042.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_ttr_7123.c.h b/src/USER-MGPT/mgpt_ttr_7123.c.h index 60fa7eb5e3..01f09dae4b 100644 --- a/src/USER-MGPT/mgpt_ttr_7123.c.h +++ b/src/USER-MGPT/mgpt_ttr_7123.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/mgpt_ttr_7141.c.h b/src/USER-MGPT/mgpt_ttr_7141.c.h index 2e61b34fe2..b3c8cf904a 100644 --- a/src/USER-MGPT/mgpt_ttr_7141.c.h +++ b/src/USER-MGPT/mgpt_ttr_7141.c.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MGPT/pair_mgpt.h b/src/USER-MGPT/pair_mgpt.h index ef02be5a87..511aa9e4b4 100644 --- a/src/USER-MGPT/pair_mgpt.h +++ b/src/USER-MGPT/pair_mgpt.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-MISC/angle_cosine_shift.h b/src/USER-MISC/angle_cosine_shift.h index ed650c887b..c78767d8a5 100644 --- a/src/USER-MISC/angle_cosine_shift.h +++ b/src/USER-MISC/angle_cosine_shift.h @@ -46,7 +46,7 @@ class AngleCosineShift : public Angle { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/angle_cosine_shift_exp.h b/src/USER-MISC/angle_cosine_shift_exp.h index 7fbf9b7516..a1bb557c6a 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.h +++ b/src/USER-MISC/angle_cosine_shift_exp.h @@ -38,7 +38,7 @@ class AngleCosineShiftExp : public Angle { protected: bool *doExpansion; - double *umin,*a,*opt1; + double *umin, *a, *opt1; double *theta0; double *sint; double *cost; @@ -46,7 +46,7 @@ class AngleCosineShiftExp : public Angle { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/angle_dipole.h b/src/USER-MISC/angle_dipole.h index 5a2681a722..728baabe62 100644 --- a/src/USER-MISC/angle_dipole.h +++ b/src/USER-MISC/angle_dipole.h @@ -37,12 +37,12 @@ class AngleDipole : public Angle { double single(int, int, int, int); protected: - double *k,*gamma0; + double *k, *gamma0; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/angle_fourier.h b/src/USER-MISC/angle_fourier.h index a229a876dd..f613caa37b 100644 --- a/src/USER-MISC/angle_fourier.h +++ b/src/USER-MISC/angle_fourier.h @@ -37,12 +37,12 @@ class AngleFourier : public Angle { virtual double single(int, int, int, int); protected: - double *k,*C0,*C1,*C2; + double *k, *C0, *C1, *C2; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/angle_fourier_simple.h b/src/USER-MISC/angle_fourier_simple.h index 56404cd24f..50c1b18b98 100644 --- a/src/USER-MISC/angle_fourier_simple.h +++ b/src/USER-MISC/angle_fourier_simple.h @@ -37,12 +37,12 @@ class AngleFourierSimple : public Angle { virtual double single(int, int, int, int); protected: - double *k,*C,*N; + double *k, *C, *N; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/angle_gaussian.h b/src/USER-MISC/angle_gaussian.h index ff281ac49a..3690169cdf 100644 --- a/src/USER-MISC/angle_gaussian.h +++ b/src/USER-MISC/angle_gaussian.h @@ -39,12 +39,12 @@ class AngleGaussian : public Angle { protected: int *nterms; double *angle_temperature; - double **alpha,**width,**theta0; + double **alpha, **width, **theta0; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/angle_quartic.h b/src/USER-MISC/angle_quartic.h index c6340d3aac..81ce7adf20 100644 --- a/src/USER-MISC/angle_quartic.h +++ b/src/USER-MISC/angle_quartic.h @@ -42,7 +42,7 @@ class AngleQuartic : public Angle { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/bond_gaussian.h b/src/USER-MISC/bond_gaussian.h index 9958984020..63e6d1695a 100644 --- a/src/USER-MISC/bond_gaussian.h +++ b/src/USER-MISC/bond_gaussian.h @@ -39,12 +39,12 @@ class BondGaussian : public Bond { protected: int *nterms; double *bond_temperature; - double **alpha,**width,**r0; + double **alpha, **width, **r0; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/bond_harmonic_shift.h b/src/USER-MISC/bond_harmonic_shift.h index a2818622cc..331e6b1c84 100644 --- a/src/USER-MISC/bond_harmonic_shift.h +++ b/src/USER-MISC/bond_harmonic_shift.h @@ -37,12 +37,12 @@ class BondHarmonicShift : public Bond { double single(int, double, int, int, double &); protected: - double *k,*r0,*r1; + double *k, *r0, *r1; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/bond_harmonic_shift_cut.h b/src/USER-MISC/bond_harmonic_shift_cut.h index c382d0d6dc..29b0c9e0f6 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.h +++ b/src/USER-MISC/bond_harmonic_shift_cut.h @@ -37,12 +37,12 @@ class BondHarmonicShiftCut : public Bond { double single(int, double, int, int, double &); protected: - double *k,*r0,*r1; + double *k, *r0, *r1; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/bond_special.h b/src/USER-MISC/bond_special.h index 5da956d79e..333edd945b 100644 --- a/src/USER-MISC/bond_special.h +++ b/src/USER-MISC/bond_special.h @@ -26,7 +26,7 @@ BondStyle(special,BondSpecial); namespace LAMMPS_NS { -class BondSpecial: public Bond { +class BondSpecial : public Bond { public: BondSpecial(class LAMMPS *); virtual ~BondSpecial(); @@ -40,12 +40,12 @@ class BondSpecial: public Bond { double single(int, double, int, int, double &); protected: - double *factor_lj,*factor_coul; + double *factor_lj, *factor_coul; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/compute_ackland_atom.h b/src/USER-MISC/compute_ackland_atom.h index 46d71af231..c803418453 100644 --- a/src/USER-MISC/compute_ackland_atom.h +++ b/src/USER-MISC/compute_ackland_atom.h @@ -34,7 +34,7 @@ class ComputeAcklandAtom : public Compute { double memory_usage(); private: - int nmax,maxneigh,legacy; + int nmax, maxneigh, legacy; double *distsq; int *nearest, *nearest_n0, *nearest_n1; double *structure; @@ -44,7 +44,7 @@ class ComputeAcklandAtom : public Compute { void select2(int, int, double *, int *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/compute_basal_atom.h b/src/USER-MISC/compute_basal_atom.h index 4c6621a714..08fa75a2ef 100644 --- a/src/USER-MISC/compute_basal_atom.h +++ b/src/USER-MISC/compute_basal_atom.h @@ -34,7 +34,7 @@ class ComputeBasalAtom : public Compute { double memory_usage(); private: - int nmax,maxneigh; + int nmax, maxneigh; double *distsq; int *nearest, *nearest_n0, *nearest_n1; double **BPV; @@ -44,7 +44,7 @@ class ComputeBasalAtom : public Compute { void select2(int, int, double *, int *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/compute_cnp_atom.h b/src/USER-MISC/compute_cnp_atom.h index 0890bc6655..3df091d8cd 100644 --- a/src/USER-MISC/compute_cnp_atom.h +++ b/src/USER-MISC/compute_cnp_atom.h @@ -34,22 +34,22 @@ class ComputeCNPAtom : public Compute { double memory_usage(); private: -//revise + //revise int nmax; double cutsq; class NeighList *list; int **nearest; int *nnearest; double *cnpv; -// int nmax; -// double cutsq; -// class NeighList *list; -// int **nearest; -// int *nnearest; -// double *pattern; + // int nmax; + // double cutsq; + // class NeighList *list; + // int **nearest; + // int *nnearest; + // double *pattern; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/compute_entropy_atom.h b/src/USER-MISC/compute_entropy_atom.h index 062233c1a4..2b13523ce3 100644 --- a/src/USER-MISC/compute_entropy_atom.h +++ b/src/USER-MISC/compute_entropy_atom.h @@ -34,7 +34,7 @@ class ComputeEntropyAtom : public Compute { double memory_usage(); private: - int nmax,maxneigh, nbin; + int nmax, maxneigh, nbin; class NeighList *list; double *pair_entropy, *pair_entropy_avg; double sigma, cutoff, cutoff2; @@ -45,7 +45,7 @@ class ComputeEntropyAtom : public Compute { int local_flag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/compute_gyration_shape.h b/src/USER-MISC/compute_gyration_shape.h index efcbf0b207..fb33813f30 100644 --- a/src/USER-MISC/compute_gyration_shape.h +++ b/src/USER-MISC/compute_gyration_shape.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class ComputeGyrationShape : public Compute { public: - char *id_gyration; // fields accessed by other classes + char *id_gyration; // fields accessed by other classes ComputeGyrationShape(class LAMMPS *, int, char **); ~ComputeGyrationShape(); @@ -37,7 +37,7 @@ class ComputeGyrationShape : public Compute { class Compute *c_gyration; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/compute_gyration_shape_chunk.h b/src/USER-MISC/compute_gyration_shape_chunk.h index f2175a1671..d4a2ad8cd8 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.h +++ b/src/USER-MISC/compute_gyration_shape_chunk.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class ComputeGyrationShapeChunk : public Compute { public: - char *id_gyration_chunk; // fields accessed by other classes + char *id_gyration_chunk; // fields accessed by other classes ComputeGyrationShapeChunk(class LAMMPS *, int, char **); ~ComputeGyrationShapeChunk(); @@ -45,10 +45,9 @@ class ComputeGyrationShapeChunk : public Compute { class Compute *c_gyration_chunk; void allocate(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/compute_hma.h b/src/USER-MISC/compute_hma.h index 92fd40dcd6..4249b11e9d 100644 --- a/src/USER-MISC/compute_hma.h +++ b/src/USER-MISC/compute_hma.h @@ -47,21 +47,20 @@ class ComputeHMA : public Compute { double boltz, nktv2p, inv_volume; double deltaPcap; double virial_compute(int); - static double sumVirial(int n, double* v) { + static double sumVirial(int n, double *v) + { double x = 0; - for (int i=0; ie and tb->f (evenly spaced) // ----------------------------------------------------------- - enum{LINEAR,SPLINE}; + enum { LINEAR, SPLINE }; inline void uf_lookup(int type, double x, double &u, double &f) { Table *tb = &tables[tabindex[type]]; - double x_over_delta = x*tb->invdelta; - int i = static_cast (x_over_delta); + double x_over_delta = x * tb->invdelta; + int i = static_cast(x_over_delta); double a; double b = x_over_delta - i; // Apply periodic boundary conditions to indices i and i+1 if (i >= tablength) i -= tablength; - int ip1 = i+1; if (ip1 >= tablength) ip1 -= tablength; + int ip1 = i + 1; + if (ip1 >= tablength) ip1 -= tablength; - switch(tabstyle) { + switch (tabstyle) { case LINEAR: u = tb->e[i] + b * tb->de[i]; - f = tb->f[i] + b * tb->df[i]; //<--works even if tb->f_unspecified==true + f = tb->f[i] + b * tb->df[i]; //<--works even if tb->f_unspecified==true break; case SPLINE: a = 1.0 - b; u = a * tb->e[i] + b * tb->e[ip1] + - ((a*a*a-a)*tb->e2[i] + (b*b*b-b)*tb->e2[ip1]) * - tb->deltasq6; + ((a * a * a - a) * tb->e2[i] + (b * b * b - b) * tb->e2[ip1]) * tb->deltasq6; if (tb->f_unspecified) //Formula below taken from equation3.3.5 of "numerical recipes in c" //"f"=-derivative of e with respect to x (or "phi" in this case) - f = (tb->e[i]-tb->e[ip1])*tb->invdelta + - ((3.0*a*a-1.0)*tb->e2[i]+(1.0-3.0*b*b)*tb->e2[ip1])*tb->delta/6.0; + f = (tb->e[i] - tb->e[ip1]) * tb->invdelta + + ((3.0 * a * a - 1.0) * tb->e2[i] + (1.0 - 3.0 * b * b) * tb->e2[ip1]) * tb->delta / + 6.0; else f = a * tb->f[i] + b * tb->f[ip1] + - ((a*a*a-a)*tb->f2[i] + (b*b*b-b)*tb->f2[ip1]) * - tb->deltasq6; + ((a * a * a - a) * tb->f2[i] + (b * b * b - b) * tb->f2[ip1]) * tb->deltasq6; break; - } // switch(tabstyle) - } // uf_lookup() - + } // switch(tabstyle) + } // uf_lookup() // ---------------------------------------------------------- // u_lookup() @@ -126,28 +125,27 @@ class DihedralTable : public Dihedral { int N = tablength; // i = static_cast ((x - tb->lo) * tb->invdelta); <-general version - double x_over_delta = x*tb->invdelta; - int i = static_cast (x_over_delta); + double x_over_delta = x * tb->invdelta; + int i = static_cast(x_over_delta); double b = x_over_delta - i; // Apply periodic boundary conditions to indices i and i+1 if (i >= N) i -= N; - int ip1 = i+1; if (ip1 >= N) ip1 -= N; + int ip1 = i + 1; + if (ip1 >= N) ip1 -= N; if (tabstyle == LINEAR) { u = tb->e[i] + b * tb->de[i]; - } - else if (tabstyle == SPLINE) { + } else if (tabstyle == SPLINE) { double a = 1.0 - b; u = a * tb->e[i] + b * tb->e[ip1] + - ((a*a*a-a)*tb->e2[i] + (b*b*b-b)*tb->e2[ip1]) * - tb->deltasq6; + ((a * a * a - a) * tb->e2[i] + (b * b * b - b) * tb->e2[ip1]) * tb->deltasq6; } - } // u_lookup() + } // u_lookup() -}; //class DihedralTable +}; //class DihedralTable -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS -#endif //#ifndef LMP_DIHEDRAL_TABLE_H -#endif //#ifdef DIHEDRAL_CLASS ... #else +#endif //#ifndef LMP_DIHEDRAL_TABLE_H +#endif //#ifdef DIHEDRAL_CLASS ... #else diff --git a/src/USER-MISC/dihedral_table_cut.h b/src/USER-MISC/dihedral_table_cut.h index 54cd58f0d2..443c2e2e39 100644 --- a/src/USER-MISC/dihedral_table_cut.h +++ b/src/USER-MISC/dihedral_table_cut.h @@ -32,12 +32,12 @@ class DihedralTableCut : public DihedralTable { virtual void coeff(int, char **); protected: - double *aat_k,*aat_theta0_1,*aat_theta0_2; + double *aat_k, *aat_theta0_1, *aat_theta0_2; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_accelerate_cos.h b/src/USER-MISC/fix_accelerate_cos.h index 8e0e725469..403b53e009 100644 --- a/src/USER-MISC/fix_accelerate_cos.h +++ b/src/USER-MISC/fix_accelerate_cos.h @@ -28,12 +28,12 @@ FixStyle(accelerate/cos,FixAccelerateCos); namespace LAMMPS_NS { -class FixAccelerateCos: public Fix { +class FixAccelerateCos : public Fix { public: FixAccelerateCos(class LAMMPS *, int, char **); - virtual ~FixAccelerateCos() {}; + virtual ~FixAccelerateCos(){}; int setmask(); - virtual void init() {}; + virtual void init(){}; void setup(int); virtual void post_force(int); @@ -41,7 +41,7 @@ class FixAccelerateCos: public Fix { double acceleration; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_addtorque.h b/src/USER-MISC/fix_addtorque.h index d37c14ae25..74c2ed6779 100644 --- a/src/USER-MISC/fix_addtorque.h +++ b/src/USER-MISC/fix_addtorque.h @@ -39,16 +39,16 @@ class FixAddTorque : public Fix { double compute_vector(int); private: - double xvalue,yvalue,zvalue; + double xvalue, yvalue, zvalue; int varflag; - char *xstr,*ystr,*zstr; - int xvar,yvar,zvar,xstyle,ystyle,zstyle; - double foriginal[4],foriginal_all[4]; + char *xstr, *ystr, *zstr; + int xvar, yvar, zvar, xstyle, ystyle, zstyle; + double foriginal[4], foriginal_all[4]; int force_flag; int ilevel_respa; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_ave_correlate_long.h b/src/USER-MISC/fix_ave_correlate_long.h index d5137d0ae4..946fe3b8aa 100644 --- a/src/USER-MISC/fix_ave_correlate_long.h +++ b/src/USER-MISC/fix_ave_correlate_long.h @@ -37,38 +37,38 @@ class FixAveCorrelateLong : public Fix { void restart(char *); double memory_usage(); - double *t; // Time steps for result arrays - double **f; // Result arrays + double *t; // Time steps for result arrays + double **f; // Result arrays unsigned int npcorr; private: // NOT OPTIMAL: shift2 and accumulator2 only needed in cross-correlations - double ***shift, *** shift2; + double ***shift, ***shift2; double ***correlation; double **accumulator, **accumulator2; unsigned long int **ncorrelation; unsigned int *naccumulator; unsigned int *insertindex; - int numcorrelators; // Recommended 20 - unsigned int p; // Points per correlator (recommended 16) - unsigned int m; // Num points for average (recommended 2; p mod m = 0) - unsigned int dmin; // Min distance between ponts for correlators k>0; dmin=p/m + int numcorrelators; // Recommended 20 + unsigned int p; // Points per correlator (recommended 16) + unsigned int m; // Num points for average (recommended 2; p mod m = 0) + unsigned int dmin; // Min distance between ponts for correlators k>0; dmin=p/m - int length; // Length of result arrays - int kmax; // Maximum correlator attained during simulation + int length; // Length of result arrays + int kmax; // Maximum correlator attained during simulation - int me,nvalues; + int me, nvalues; int nfreq; - bigint nvalid,nvalid_last,last_accumulated_step; - int *which,*argindex,*value2index; + bigint nvalid, nvalid_last, last_accumulated_step; + int *which, *argindex, *value2index; char **ids; FILE *fp; - int type,startstep,overwrite; + int type, startstep, overwrite; long filepos; - int npair; // number of correlation pairs to calculate + int npair; // number of correlation pairs to calculate double *values; void accumulate(); @@ -77,10 +77,9 @@ class FixAveCorrelateLong : public Fix { void add(const int i, const double w, const int k = 0); void add(const int i, const double wA, const double wB, const int k = 0); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_electron_stopping.h b/src/USER-MISC/fix_electron_stopping.h index 5fd85a7a07..8eeaf31476 100644 --- a/src/USER-MISC/fix_electron_stopping.h +++ b/src/USER-MISC/fix_electron_stopping.h @@ -27,7 +27,6 @@ FixStyle(electron/stopping,FixElectronStopping); #include "fix.h" - namespace LAMMPS_NS { class FixElectronStopping : public Fix { @@ -44,22 +43,22 @@ class FixElectronStopping : public Fix { void read_table(const char *); void grow_table(); - double Ecut; // cutoff energy - double SeLoss, SeLoss_all; // electronic energy loss - int SeLoss_sync_flag; // sync done since last change? + double Ecut; // cutoff energy + double SeLoss, SeLoss_all; // electronic energy loss + int SeLoss_sync_flag; // sync done since last change? - int maxlines; // max number of lines in table - int table_entries; // number of table entries actually read - double **elstop_ranges; // [ 0][i]: energies - // [>0][i]: stopping powers per type + int maxlines; // max number of lines in table + int table_entries; // number of table entries actually read + double **elstop_ranges; // [ 0][i]: energies + // [>0][i]: stopping powers per type - int iregion; // region index if used, else -1 - int minneigh; // minimum number of neighbors + int iregion; // region index if used, else -1 + int minneigh; // minimum number of neighbors class NeighList *list; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_electron_stopping_fit.h b/src/USER-MISC/fix_electron_stopping_fit.h index 7c0b5b0c10..b58e679676 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.h +++ b/src/USER-MISC/fix_electron_stopping_fit.h @@ -41,14 +41,15 @@ class FixElectronStoppingFit : public Fix { double compute_scalar(); private: - double *energy_coh_in,*v_min_sq,*v_max_sq,*drag_fac_in_1,*drag_fac_in_2,*drag_fac_1,*drag_fac_2; - double electronic_loss,electronic_loss_this_node; - double f_dot_v_prior,f_dot_v_current; - int last_step,this_step; + double *energy_coh_in, *v_min_sq, *v_max_sq, *drag_fac_in_1, *drag_fac_in_2, *drag_fac_1, + *drag_fac_2; + double electronic_loss, electronic_loss_this_node; + double f_dot_v_prior, f_dot_v_current; + int last_step, this_step; int nlevels_respa; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_ffl.h b/src/USER-MISC/fix_ffl.h index 325a85c8da..5739ae3a30 100644 --- a/src/USER-MISC/fix_ffl.h +++ b/src/USER-MISC/fix_ffl.h @@ -45,6 +45,7 @@ class FixFFL : public Fix { virtual void *extract(const char *, int &); void init_ffl(); + protected: double *ffl_tmp1, *ffl_tmp2; double t_start, t_stop, t_target; @@ -61,7 +62,7 @@ class FixFFL : public Fix { double **vaux; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_filter_corotate.h b/src/USER-MISC/fix_filter_corotate.h index 8b1b0a6830..dcf547c159 100644 --- a/src/USER-MISC/fix_filter_corotate.h +++ b/src/USER-MISC/fix_filter_corotate.h @@ -27,111 +27,105 @@ FixStyle(filter/corotate,FixFilterCorotate); #include "fix.h" -namespace LAMMPS_NS -{ +namespace LAMMPS_NS { - class FixFilterCorotate : public Fix - { - public: +class FixFilterCorotate : public Fix { + public: + FixFilterCorotate(class LAMMPS *, int, char **); + ~FixFilterCorotate(); + void setup(int); + void setup_pre_neighbor(); + void pre_neighbor(); + void setup_pre_force_respa(int, int); + // void setup_post_force_respa(int,int); + void pre_force_respa(int, int, int); + void post_force_respa(int, int, int); - FixFilterCorotate(class LAMMPS *, int, char **); - ~FixFilterCorotate(); - void setup(int); - void setup_pre_neighbor(); - void pre_neighbor(); - void setup_pre_force_respa(int,int); -// void setup_post_force_respa(int,int); - void pre_force_respa(int, int, int); - void post_force_respa(int, int, int); + void init(); + int setmask(); - void init(); - int setmask(); + double compute_array(int, int); - double compute_array(int,int); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + void grow_arrays(int); + double memory_usage(); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); - void grow_arrays(int ); - double memory_usage(); + void copy_arrays(int, int, int); + void set_arrays(int); + void update_arrays(int, int); - void copy_arrays(int, int, int); - void set_arrays(int); - void update_arrays(int, int); + int pack_exchange(int, double *); + int unpack_exchange(int, double *); - int pack_exchange(int, double *); - int unpack_exchange(int, double *); + protected: + int me, nprocs; - protected: + int flevel; //filtered respa level - int me,nprocs; + double **help2; //temp derivative + double **x_store; //temp for atom->x + double *g; //temp for derivative - int flevel; //filtered respa level + double *n1, *n2, *n3, *del1, *del2, *del3; - double **help2; //temp derivative - double **x_store; //temp for atom->x - double *g; //temp for derivative + double **dn1dx, **dn2dx, **dn3dx; - double*n1,*n2,*n3, *del1, *del2,*del3; + int *bond_flag, *angle_flag; // bond/angle types to constrain + int *type_flag; // constrain bonds to these types + double *mass_list; // constrain bonds to these masses + int nmass; // # of masses in mass_list - double**dn1dx,**dn2dx,**dn3dx; + int molecular; // copy of atom->molecular + double *bond_distance, *angle_distance; // constraint distances - int *bond_flag,*angle_flag; // bond/angle types to constrain - int *type_flag; // constrain bonds to these types - double *mass_list; // constrain bonds to these masses - int nmass; // # of masses in mass_list + int nlevels_respa; // copies of needed rRESPA variables - int molecular; // copy of atom->molecular - double *bond_distance,*angle_distance; // constraint distances + double **x, **v, **f; // local ptrs to atom class quantities + double *mass, *rmass; + int *type; + int nlocal; + // atom-based arrays + int *shake_flag; // 0 if atom not in SHAKE cluster + // 1 = size 3 angle cluster + // 2,3,4 = size of bond-only cluster + tagint **shake_atom; // global IDs of atoms in cluster + // central atom is 1st + // lowest global ID is 1st for size 2 + int **shake_type; // bondtype of each bond in cluster + // for angle cluster, 3rd value + // is angletype + int *nshake; // count - int nlevels_respa; // copies of needed rRESPA variables + int *list; // list of clusters to SHAKE + int nlist, maxlist; // size and max-size of list + double ***clist_derv; //stores derivative + double **clist_q0; //stores reference config + int *clist_nselect1, *clist_nselect2; //stores length of each selec. list + int **clist_select1, **clist_select2; //stores selection lists - double **x,**v,**f; // local ptrs to atom class quantities - double *mass,*rmass; - int *type; - int nlocal; - // atom-based arrays - int *shake_flag; // 0 if atom not in SHAKE cluster - // 1 = size 3 angle cluster - // 2,3,4 = size of bond-only cluster - tagint **shake_atom; // global IDs of atoms in cluster - // central atom is 1st - // lowest global ID is 1st for size 2 - int **shake_type; // bondtype of each bond in cluster - // for angle cluster, 3rd value - // is angletype - int *nshake; // count + void find_clusters(); + int masscheck(double); - int *list; // list of clusters to SHAKE - int nlist,maxlist; // size and max-size of list - double ***clist_derv; //stores derivative - double **clist_q0; //stores reference config - int *clist_nselect1, *clist_nselect2; //stores length of each selec. list - int **clist_select1, **clist_select2; //stores selection lists + void filter_inner(); + void filter_outer(); - void find_clusters(); - int masscheck(double); + void general_cluster(int, int); - void filter_inner(); - void filter_outer(); + void stats(); + int bondtype_findset(int, tagint, tagint, int); + int angletype_findset(int, tagint, tagint, int); - void general_cluster(int,int); + // callback functions for ring communication - void stats(); - int bondtype_findset(int, tagint, tagint, int); - int angletype_findset(int, tagint, tagint, int); + static void ring_bonds(int, char *, void *); + static void ring_nshake(int, char *, void *); + static void ring_shake(int, char *, void *); - // callback functions for ring communication + int sgn(double val) { return (0 < val) - (val < 0); }; +}; - static void ring_bonds(int, char *, void *); - static void ring_nshake(int, char *, void *); - static void ring_shake(int, char *, void *); - - int sgn(double val) { - return (0 < val) - (val < 0); - }; - }; - -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_flow_gauss.h b/src/USER-MISC/fix_flow_gauss.h index 6c772a0ae5..7f1def4b57 100644 --- a/src/USER-MISC/fix_flow_gauss.h +++ b/src/USER-MISC/fix_flow_gauss.h @@ -24,33 +24,32 @@ FixStyle(flow/gauss,FixFlowGauss); #include "fix.h" - namespace LAMMPS_NS { +namespace LAMMPS_NS { - class FixFlowGauss : public Fix { - public: - FixFlowGauss(class LAMMPS *, int, char **); - int setmask(); - void init(); - void setup(int); - void post_force(int); - void post_force_respa(int, int, int); - double compute_scalar(); - double compute_vector(int n); +class FixFlowGauss : public Fix { + public: + FixFlowGauss(class LAMMPS *, int, char **); + int setmask(); + void init(); + void setup(int); + void post_force(int); + void post_force_respa(int, int, int); + double compute_scalar(); + double compute_vector(int n); - protected: - int dimension; - bool flow[3]; //flag if each direction is conserved - double a_app[3]; //applied acceleration - double mTot; //total mass of constrained group - double f_tot[3]; //total applied force - double pe_tot; //total added energy - double dt; //timestep - bool workflag; //if calculate work done by fix - int ilevel_respa; + protected: + int dimension; + bool flow[3]; //flag if each direction is conserved + double a_app[3]; //applied acceleration + double mTot; //total mass of constrained group + double f_tot[3]; //total applied force + double pe_tot; //total added energy + double dt; //timestep + bool workflag; //if calculate work done by fix + int ilevel_respa; +}; - }; - - } +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_gle.h b/src/USER-MISC/fix_gle.h index 34a3932d2a..509dada6ef 100644 --- a/src/USER-MISC/fix_gle.h +++ b/src/USER-MISC/fix_gle.h @@ -52,7 +52,9 @@ class FixGLE : public Fix { virtual void *extract(const char *, int &); - void init_gle(); void init_gles(); + void init_gle(); + void init_gles(); + protected: int ns, ns1sq; double *A, *C, *S, *T, *ST, *TT; @@ -71,7 +73,7 @@ class FixGLE : public Fix { double **vaux; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_grem.h b/src/USER-MISC/fix_grem.h index 287da4aec2..77fd67e1b7 100644 --- a/src/USER-MISC/fix_grem.h +++ b/src/USER-MISC/fix_grem.h @@ -35,18 +35,18 @@ class FixGrem : public Fix { void post_force(int); void *extract(const char *, int &); double compute_scalar(); - double scale_grem,lambda,eta,h0; + double scale_grem, lambda, eta, h0; int pressflag; private: - double tbath,pressref; + double tbath, pressref; protected: - char *id_temp,*id_press,*id_ke,*id_pe,*id_nh; - class Compute *temperature,*pressure,*ke,*pe; + char *id_temp, *id_press, *id_ke, *id_pe, *id_nh; + class Compute *temperature, *pressure, *ke, *pe; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_imd.h b/src/USER-MISC/fix_imd.h index 14cabf81fc..9a56b778f8 100644 --- a/src/USER-MISC/fix_imd.h +++ b/src/USER-MISC/fix_imd.h @@ -73,51 +73,51 @@ class FixIMD : public Fix { double memory_usage(); protected: - int imd_port; - void *localsock; - void *clientsock; + int imd_port; + void *localsock; + void *clientsock; - int num_coords; // total number of atoms controlled by this fix - int size_one; // bytes per atom in communication buffer. - int maxbuf; // size of atom communication buffer. - void *comm_buf; // communication buffer - void *idmap; // hash for mapping atom indices to consistent order. - tagint *rev_idmap; // list of the hash keys for reverse mapping. + int num_coords; // total number of atoms controlled by this fix + int size_one; // bytes per atom in communication buffer. + int maxbuf; // size of atom communication buffer. + void *comm_buf; // communication buffer + void *idmap; // hash for mapping atom indices to consistent order. + tagint *rev_idmap; // list of the hash keys for reverse mapping. - int imd_forces; // number of forces communicated via IMD. - void *force_buf; // force data buffer - double imd_fscale; // scale factor for forces. in case VMD's units are off. + int imd_forces; // number of forces communicated via IMD. + void *force_buf; // force data buffer + double imd_fscale; // scale factor for forces. in case VMD's units are off. - int imd_inactive; // true if IMD connection stopped. - int imd_terminate; // true if IMD requests termination of run. - int imd_trate; // IMD transmission rate. + int imd_inactive; // true if IMD connection stopped. + int imd_terminate; // true if IMD requests termination of run. + int imd_trate; // IMD transmission rate. - int unwrap_flag; // true if coordinates need to be unwrapped before sending - int nowait_flag; // true if LAMMPS should not wait with the execution for VMD. - int connect_msg; // flag to indicate whether a "listen for connection message" is needed. + int unwrap_flag; // true if coordinates need to be unwrapped before sending + int nowait_flag; // true if LAMMPS should not wait with the execution for VMD. + int connect_msg; // flag to indicate whether a "listen for connection message" is needed. - int me; // my MPI rank in this "world". - int nlevels_respa; // flag to determine respa levels. + int me; // my MPI rank in this "world". + int nlevels_respa; // flag to determine respa levels. - int msglen; - char *msgdata; + int msglen; + char *msgdata; #if defined(LAMMPS_ASYNC_IMD) - int buf_has_data; // flag to indicate to the i/o thread what to do. - pthread_mutex_t write_mutex; // mutex for sending coordinates to i/o thread - pthread_cond_t write_cond; // conditional variable for coordinate i/o - pthread_mutex_t read_mutex; // mutex for accessing data receieved by i/o thread - pthread_t iothread; // thread id for i/o thread. - pthread_attr_t iot_attr; // i/o thread attributes. -public: - void ioworker(void); + int buf_has_data; // flag to indicate to the i/o thread what to do. + pthread_mutex_t write_mutex; // mutex for sending coordinates to i/o thread + pthread_cond_t write_cond; // conditional variable for coordinate i/o + pthread_mutex_t read_mutex; // mutex for accessing data receieved by i/o thread + pthread_t iothread; // thread id for i/o thread. + pthread_attr_t iot_attr; // i/o thread attributes. + public: + void ioworker(void); #endif -protected: + protected: int reconnect(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_ipi.h b/src/USER-MISC/fix_ipi.h index c87d2b92d5..8474f9f397 100644 --- a/src/USER-MISC/fix_ipi.h +++ b/src/USER-MISC/fix_ipi.h @@ -34,8 +34,12 @@ class FixIPI : public Fix { virtual void final_integrate(); protected: - char *host; int port; int inet, master, hasdata; - int ipisock, me, socketflag; double *buffer; long bsize; + char *host; + int port; + int inet, master, hasdata; + int ipisock, me, socketflag; + double *buffer; + long bsize; int kspace_flag; int reset_flag; @@ -43,7 +47,7 @@ class FixIPI : public Fix { class Irregular *irregular; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_momentum_chunk.h b/src/USER-MISC/fix_momentum_chunk.h index 36e5f51bec..5d3b93e22b 100644 --- a/src/USER-MISC/fix_momentum_chunk.h +++ b/src/USER-MISC/fix_momentum_chunk.h @@ -22,7 +22,6 @@ FixStyle(momentum/chunk,FixMomentumChunk); #include "fix.h" - namespace LAMMPS_NS { class FixMomentumChunk : public Fix { @@ -35,15 +34,15 @@ class FixMomentumChunk : public Fix { void post_run(); protected: - std::string id_chunk,id_com,id_vcm,id_omega; - int nchunk,linear,angular,rescale; - int xflag,yflag,zflag; + std::string id_chunk, id_com, id_vcm, id_omega; + int nchunk, linear, angular, rescale; + int xflag, yflag, zflag; class ComputeChunkAtom *cchunk; - class Compute *ccom,*cvcm,*comega; + class Compute *ccom, *cvcm, *comega; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_npt_cauchy.h b/src/USER-MISC/fix_npt_cauchy.h index 81381fdc4e..91b0456782 100644 --- a/src/USER-MISC/fix_npt_cauchy.h +++ b/src/USER-MISC/fix_npt_cauchy.h @@ -40,101 +40,101 @@ class FixNPTCauchy : public Fix { double compute_scalar(); virtual double compute_vector(int); void write_restart(FILE *); - virtual int pack_restart_data(double *); // pack restart data + virtual int pack_restart_data(double *); // pack restart data virtual void restart(char *); int modify_param(int, char **); void reset_target(double); void reset_dt(); - virtual void *extract(const char*,int &); + virtual void *extract(const char *, int &); double memory_usage(); protected: - int dimension,which; - double dtv,dtf,dthalf,dt4,dt8,dto; - double boltz,nktv2p,tdof; - double vol0; // reference volume - double t0; // reference temperature - // used for barostat mass - double t_start,t_stop; - double t_current,t_target,ke_target; + int dimension, which; + double dtv, dtf, dthalf, dt4, dt8, dto; + double boltz, nktv2p, tdof; + double vol0; // reference volume + double t0; // reference temperature + // used for barostat mass + double t_start, t_stop; + double t_current, t_target, ke_target; double t_freq; - int tstat_flag; // 1 if control T - int pstat_flag; // 1 if control P + int tstat_flag; // 1 if control T + int pstat_flag; // 1 if control P - int pstyle,pcouple,allremap; - int p_flag[6]; // 1 if control P on this dim, 0 if not - double p_start[6],p_stop[6]; - double p_freq[6],p_target[6]; - double omega[6],omega_dot[6]; + int pstyle, pcouple, allremap; + int p_flag[6]; // 1 if control P on this dim, 0 if not + double p_start[6], p_stop[6]; + double p_freq[6], p_target[6]; + double omega[6], omega_dot[6]; double omega_mass[6]; double p_current[6]; - double drag,tdrag_factor; // drag factor on particle thermostat - double pdrag_factor; // drag factor on barostat - int kspace_flag; // 1 if KSpace invoked, 0 if not - int nrigid; // number of rigid fixes - int dilate_group_bit; // mask for dilation group - int *rfix; // indices of rigid fixes - char *id_dilate; // group name to dilate - class Irregular *irregular; // for migrating atoms after box flips + double drag, tdrag_factor; // drag factor on particle thermostat + double pdrag_factor; // drag factor on barostat + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigid; // number of rigid fixes + int dilate_group_bit; // mask for dilation group + int *rfix; // indices of rigid fixes + char *id_dilate; // group name to dilate + class Irregular *irregular; // for migrating atoms after box flips int nlevels_respa; double *step_respa; - char *id_temp,*id_press; - class Compute *temperature,*pressure; - int tcomputeflag,pcomputeflag; // 1 = compute was created by fix - // 0 = created externally + char *id_temp, *id_press; + class Compute *temperature, *pressure; + int tcomputeflag, pcomputeflag; // 1 = compute was created by fix + // 0 = created externally - double *eta,*eta_dot; // chain thermostat for particles + double *eta, *eta_dot; // chain thermostat for particles double *eta_dotdot; double *eta_mass; - int mtchain; // length of chain - int mtchain_default_flag; // 1 = mtchain is default + int mtchain; // length of chain + int mtchain_default_flag; // 1 = mtchain is default - double *etap; // chain thermostat for barostat + double *etap; // chain thermostat for barostat double *etap_dot; double *etap_dotdot; double *etap_mass; - int mpchain; // length of chain + int mpchain; // length of chain - int mtk_flag; // 0 if using Hoover barostat - int pdim; // number of barostatted dims - double p_freq_max; // maximum barostat frequency + int mtk_flag; // 0 if using Hoover barostat + int pdim; // number of barostatted dims + double p_freq_max; // maximum barostat frequency - double p_hydro; // hydrostatic target pressure + double p_hydro; // hydrostatic target pressure - int nc_tchain,nc_pchain; + int nc_tchain, nc_pchain; double factor_eta; - double sigma[6]; // scaled target stress - double fdev[6]; // deviatoric force on barostat - int deviatoric_flag; // 0 if target stress tensor is hydrostatic - double h0_inv[6]; // h_inv of reference (zero strain) box - int nreset_h0; // interval for resetting h0 + double sigma[6]; // scaled target stress + double fdev[6]; // deviatoric force on barostat + int deviatoric_flag; // 0 if target stress tensor is hydrostatic + double h0_inv[6]; // h_inv of reference (zero strain) box + int nreset_h0; // interval for resetting h0 - double mtk_term1,mtk_term2; // Martyna-Tobias-Klein corrections + double mtk_term1, mtk_term2; // Martyna-Tobias-Klein corrections - int eta_mass_flag; // 1 if eta_mass updated, 0 if not. - int omega_mass_flag; // 1 if omega_mass updated, 0 if not. - int etap_mass_flag; // 1 if etap_mass updated, 0 if not. - int dipole_flag; // 1 if dipole is updated, 0 if not. - int dlm_flag; // 1 if using the DLM rotational integrator, 0 if not + int eta_mass_flag; // 1 if eta_mass updated, 0 if not. + int omega_mass_flag; // 1 if omega_mass updated, 0 if not. + int etap_mass_flag; // 1 if etap_mass updated, 0 if not. + int dipole_flag; // 1 if dipole is updated, 0 if not. + int dlm_flag; // 1 if using the DLM rotational integrator, 0 if not - int scaleyz; // 1 if yz scaled with lz - int scalexz; // 1 if xz scaled with lz - int scalexy; // 1 if xy scaled with ly - int flipflag; // 1 if box flips are invoked as needed + int scaleyz; // 1 if yz scaled with lz + int scalexz; // 1 if xz scaled with lz + int scalexy; // 1 if xy scaled with ly + int flipflag; // 1 if box flips are invoked as needed - int pre_exchange_flag; // set if pre_exchange needed for box flips + int pre_exchange_flag; // set if pre_exchange needed for box flips - double fixedpoint[3]; // location of dilation fixed-point + double fixedpoint[3]; // location of dilation fixed-point void couple(); virtual void remap(); void nhc_temp_integrate(); void nhc_press_integrate(); - virtual void nve_x(); // may be overwritten by child classes + virtual void nve_x(); // may be overwritten by child classes virtual void nve_v(); virtual void nh_v_press(); virtual void nh_v_temp(); @@ -148,36 +148,34 @@ class FixNPTCauchy : public Fix { void nh_omega_dot(); // Implementation of CauchyStat - char *id_store; // fix id of the STORE fix for retaining data - class FixStore *init_store; // fix pointer to STORE fix - double H0[3][3]; // shape matrix for the undeformed cell - double h_old[6]; // previous time step shape matrix for - // the undeformed cell - double invH0[3][3]; // inverse of H0; - double CSvol0; // volume of undeformed cell - double setPK[3][3]; // current set values of the PK stress - // (this is modified until the cauchy - // stress converges) - double alpha; // integration parameter for the cauchystat - int initPK; // 1 if setPK needs to be initialized either - // from cauchy or restart, else 0 - int restartPK; // Read PK stress from the previous run - int restart_stored; // values of PK stress from the previous step stored - int initRUN; // 0 if run not initialized - // (pressure->vector not computed yet), - // else 1 (pressure->vector available) + char *id_store; // fix id of the STORE fix for retaining data + class FixStore *init_store; // fix pointer to STORE fix + double H0[3][3]; // shape matrix for the undeformed cell + double h_old[6]; // previous time step shape matrix for + // the undeformed cell + double invH0[3][3]; // inverse of H0; + double CSvol0; // volume of undeformed cell + double setPK[3][3]; // current set values of the PK stress + // (this is modified until the cauchy + // stress converges) + double alpha; // integration parameter for the cauchystat + int initPK; // 1 if setPK needs to be initialized either + // from cauchy or restart, else 0 + int restartPK; // Read PK stress from the previous run + int restart_stored; // values of PK stress from the previous step stored + int initRUN; // 0 if run not initialized + // (pressure->vector not computed yet), + // else 1 (pressure->vector available) void CauchyStat_init(); void CauchyStat_cleanup(); void CauchyStat(); - void CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], - double (&cauchy)[3][3], double (&setcauchy)[3][3], - double (&setPK)[3][3], double volume, double volume0, - double deltat, double alpha); - + void CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3], double (&cauchy)[3][3], + double (&setcauchy)[3][3], double (&setPK)[3][3], double volume, + double volume0, double deltat, double alpha); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_nvk.h b/src/USER-MISC/fix_nvk.h index e4817c3552..b89fc9778d 100644 --- a/src/USER-MISC/fix_nvk.h +++ b/src/USER-MISC/fix_nvk.h @@ -37,13 +37,13 @@ class FixNVK : public Fix { virtual void reset_dt(); protected: - double dtv,dtf; + double dtv, dtf; double *step_respa; int mass_require; double K_target; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_orient_eco.h b/src/USER-MISC/fix_orient_eco.h index f145b0277d..9a1a5df67c 100644 --- a/src/USER-MISC/fix_orient_eco.h +++ b/src/USER-MISC/fix_orient_eco.h @@ -25,56 +25,55 @@ FixStyle(orient/eco,FixOrientECO); namespace LAMMPS_NS { class FixOrientECO : public Fix { - public: - FixOrientECO(class LAMMPS *, int, char **); - ~FixOrientECO(); - int setmask(); - void init(); - void init_list(int, class NeighList *); - void setup(int); - void post_force(int); - void post_force_respa(int, int, int); - double compute_scalar(); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); - double memory_usage(); + public: + FixOrientECO(class LAMMPS *, int, char **); + ~FixOrientECO(); + int setmask(); + void init(); + void init_list(int, class NeighList *); + void setup(int); + void post_force(int); + void post_force_respa(int, int, int); + double compute_scalar(); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + double memory_usage(); - private: - struct Nbr; // forward declaration. private struct for managing precomputed terms + private: + struct Nbr; // forward declaration. private struct for managing precomputed terms - int me; // this processors rank - int nmax; // maximal # of owned + ghost atoms on this processor - int ilevel_respa; // used for RESPA integrator only + int me; // this processors rank + int nmax; // maximal # of owned + ghost atoms on this processor + int ilevel_respa; // used for RESPA integrator only - int sign; // from sign of u - double u_0; // synthetic potential energy - double half_u; // half synthetic potential energy - double eta; // threshold for thermal effects - double inv_eta; // inverse threshold for thermal effects - double r_cut; // cutoff radius - double squared_cutoff; // squared cutoff radius - double inv_squared_cutoff; // inverse squared cutoff radius - char *dir_filename; // filename of reference grain input - double dir_vec[6][3]; // direct lattice vectors - double reciprocal_vectors[2][3][3]; // reciprocal lattice vectors + int sign; // from sign of u + double u_0; // synthetic potential energy + double half_u; // half synthetic potential energy + double eta; // threshold for thermal effects + double inv_eta; // inverse threshold for thermal effects + double r_cut; // cutoff radius + double squared_cutoff; // squared cutoff radius + double inv_squared_cutoff; // inverse squared cutoff radius + char *dir_filename; // filename of reference grain input + double dir_vec[6][3]; // direct lattice vectors + double reciprocal_vectors[2][3][3]; // reciprocal lattice vectors - double added_energy; // energy added by fix + double added_energy; // energy added by fix - double **order; // order parameter and normalized order - // parameter per atom + double **order; // order parameter and normalized order + // parameter per atom - double norm_fac; // normalization constant - double inv_norm_fac; // inverse normalization constant + double norm_fac; // normalization constant + double inv_norm_fac; // inverse normalization constant - Nbr *nbr; // pointer on array of precomputed terms - class NeighList *list; // LAMMPS' neighbor list + Nbr *nbr; // pointer on array of precomputed terms + class NeighList *list; // LAMMPS' neighbor list - void get_reciprocal(); // calculate reciprocal lattice vectors - int get_norm(); // compute normalization factor + void get_reciprocal(); // calculate reciprocal lattice vectors + int get_norm(); // compute normalization factor }; -} - -#endif // LMP_FIX_ORIENT_ECO_H -#endif // FIX_CLASS +} // namespace LAMMPS_NS +#endif // LMP_FIX_ORIENT_ECO_H +#endif // FIX_CLASS diff --git a/src/USER-MISC/fix_pafi.h b/src/USER-MISC/fix_pafi.h index 613aeb944f..b6f95a0374 100644 --- a/src/USER-MISC/fix_pafi.h +++ b/src/USER-MISC/fix_pafi.h @@ -48,26 +48,26 @@ class FixPAFI : public Fix { double memory_usage(); protected: - int varflag,icompute; + int varflag, icompute; char *computename; class Compute *PathCompute; - double proj[6], proj_all[6]; // f,v,h, psi - double results[5], results_all[5]; // f.n, (f.n)**2, psi, dx.n - double c_v[10],c_v_all[10]; - double temperature,gamma,sqrtD,t_period,local_norm,mass_f; - int force_flag,od_flag,com_flag; - int nlevels_respa,ilevel_respa; + double proj[6], proj_all[6]; // f,v,h, psi + double results[5], results_all[5]; // f.n, (f.n)**2, psi, dx.n + double c_v[10], c_v_all[10]; + double temperature, gamma, sqrtD, t_period, local_norm, mass_f; + int force_flag, od_flag, com_flag; + int nlevels_respa, ilevel_respa; int maxatom; class RanMars *random; int seed; double **h; // nve - double dtv,dtf; + double dtv, dtf; double *step_respa; int mass_require; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_pimd.h b/src/USER-MISC/fix_pimd.h index 60ff0912ec..d2c1d91749 100644 --- a/src/USER-MISC/fix_pimd.h +++ b/src/USER-MISC/fix_pimd.h @@ -38,16 +38,16 @@ class FixPIMD : public Fix { double memory_usage(); void grow_arrays(int); - void copy_arrays(int,int,int); - int pack_exchange(int,double*); - int unpack_exchange(int,double*); - int pack_restart(int,double*); - void unpack_restart(int,int); + void copy_arrays(int, int, int); + int pack_exchange(int, double *); + int unpack_exchange(int, double *); + int pack_restart(int, double *); + void unpack_restart(int, int); int maxsize_restart(); int size_restart(int); double compute_vector(int); - int pack_forward_comm(int, int*, double *, int, int*); + int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); int method; @@ -68,7 +68,7 @@ class FixPIMD : public Fix { /* inter-partition communication */ int max_nsend; - tagint* tag_send; + tagint *tag_send; double *buf_send; int max_nlocal; @@ -87,8 +87,8 @@ class FixPIMD : public Fix { int *mode_index; void nmpimd_init(); - void nmpimd_fill(double**); - void nmpimd_transform(double**, double**, double*); + void nmpimd_fill(double **); + void nmpimd_transform(double **, double **, double *); /* Nose-hoover chain integration */ @@ -108,8 +108,7 @@ class FixPIMD : public Fix { void nhc_update_x(); }; - -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_rhok.h b/src/USER-MISC/fix_rhok.h index b43df04308..6398951651 100644 --- a/src/USER-MISC/fix_rhok.h +++ b/src/USER-MISC/fix_rhok.h @@ -22,13 +22,12 @@ FixStyle(rhok,FixRhok); namespace LAMMPS_NS { -class FixRhok : public Fix -{ -public: +class FixRhok : public Fix { + public: // Constructor: all the parameters to this fix specified in // the LAMMPS input get passed in - FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv ); - virtual ~FixRhok() {}; + FixRhok(LAMMPS *inLMP, int inArgc, char **inArgv); + virtual ~FixRhok(){}; // Methods that this fix implements // -------------------------------- @@ -40,38 +39,37 @@ public: void init(); // Initial application of the fix to a system (when doing MD / minimization) - void setup( int inVFlag ); - void min_setup( int inVFlag ); + void setup(int inVFlag); + void min_setup(int inVFlag); // Modify the forces calculated in the main force loop, either when // doing usual MD, RESPA MD or minimization - void post_force( int inVFlag ); - void post_force_respa( int inVFlag, int inILevel, int inILoop ); - void min_post_force( int inVFlag ); + void post_force(int inVFlag); + void post_force_respa(int inVFlag, int inILevel, int inILoop); + void min_post_force(int inVFlag); // Compute the change in the potential energy induced by this fix double compute_scalar(); - // Compute the ith component of the vector associated with this fix - double compute_vector( int inI ); + // Compute the ith component of the vector associated with this fix + double compute_vector(int inI); -private: + private: // RESPA boilerplate int mNLevelsRESPA; // Defining parameters for this umbrella - double mK[3], mKappa, mRhoK0; + double mK[3], mKappa, mRhoK0; - // Number of particles affected by the fix - int mNThis; - double mSqrtNThis; + // Number of particles affected by the fix + int mNThis; + double mSqrtNThis; - // Real and imaginary parts of rho_k := sum_i exp( - i k . r_i ) - double mRhoKLocal[2], mRhoKGlobal[2]; + // Real and imaginary parts of rho_k := sum_i exp( - i k . r_i ) + double mRhoKLocal[2], mRhoKGlobal[2]; }; -} // namespace LAMMPS_NS - -#endif // __FIX_RHOK__ -#endif // FIX_CLASS +} // namespace LAMMPS_NS +#endif // __FIX_RHOK__ +#endif // FIX_CLASS diff --git a/src/USER-MISC/fix_smd.h b/src/USER-MISC/fix_smd.h index 46b2c31cfc..54ad5bc11e 100644 --- a/src/USER-MISC/fix_smd.h +++ b/src/USER-MISC/fix_smd.h @@ -38,23 +38,23 @@ class FixSMD : public Fix { void restart(char *); private: - double xc,yc,zc,xn,yn,zn,r0; - double k_smd,f_smd,v_smd; - int xflag,yflag,zflag; + double xc, yc, zc, xn, yn, zn, r0; + double k_smd, f_smd, v_smd; + int xflag, yflag, zflag; int styleflag; - double r_old,r_now,pmf; + double r_old, r_now, pmf; - int igroup2,group2bit; - double masstotal,masstotal2; + int igroup2, group2bit; + double masstotal, masstotal2; int ilevel_respa; - double ftotal[3],ftotal_all[7]; + double ftotal[3], ftotal_all[7]; int force_flag; void smd_tether(); void smd_couple(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_srp.h b/src/USER-MISC/fix_srp.h index 407f8f7103..8b1a615128 100644 --- a/src/USER-MISC/fix_srp.h +++ b/src/USER-MISC/fix_srp.h @@ -44,7 +44,7 @@ class FixSRP : public Fix { int unpack_border(int, int, double *); void post_run(); - int pack_restart(int, double*); + int pack_restart(int, double *); void unpack_restart(int, int); int maxsize_restart(); int size_restart(int); @@ -59,7 +59,7 @@ class FixSRP : public Fix { int bptype; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_ti_spring.h b/src/USER-MISC/fix_ti_spring.h index f474ae8873..e6441d643a 100644 --- a/src/USER-MISC/fix_ti_spring.h +++ b/src/USER-MISC/fix_ti_spring.h @@ -35,45 +35,45 @@ class FixTISpring : public Fix { public: FixTISpring(class LAMMPS *, int, char **); ~FixTISpring(); - int setmask(); - void init(); - void setup(int); - void min_setup(int); - void post_force(int); - void post_force_respa(int, int, int); - void min_post_force(int); - void initial_integrate(int); + int setmask(); + void init(); + void setup(int); + void min_setup(int); + void post_force(int); + void post_force_respa(int, int, int); + void min_post_force(int); + void initial_integrate(int); double compute_scalar(); double compute_vector(int); double memory_usage(); - void grow_arrays(int); - void copy_arrays(int, int, int); - int pack_exchange(int, double *); - int unpack_exchange(int, double *); - int pack_restart(int, double *); - void unpack_restart(int, int); - int size_restart(int); - int maxsize_restart(); + void grow_arrays(int); + void copy_arrays(int, int, int); + int pack_exchange(int, double *); + int unpack_exchange(int, double *); + int pack_restart(int, double *); + void unpack_restart(int, int); + int size_restart(int); + int maxsize_restart(); private: - double switch_func(double); // Switching function. - double dswitch_func(double); // Switching function derivative. + double switch_func(double); // Switching function. + double dswitch_func(double); // Switching function derivative. - double k; // Spring constant. - double espring; // Springs energies. - double **xoriginal; // Original coords of atoms. - double lambda; // Coupling parameter. - double dlambda; // Lambda variation with t. - double linfo[2]; // Current lambda status. - bigint t_switch; // Total switching steps. - bigint t_equil; // Equilibration time. - bigint t0; // Initial time. - int sf; // Switching function option. - int nlevels_respa; + double k; // Spring constant. + double espring; // Springs energies. + double **xoriginal; // Original coords of atoms. + double lambda; // Coupling parameter. + double dlambda; // Lambda variation with t. + double linfo[2]; // Current lambda status. + bigint t_switch; // Total switching steps. + bigint t_equil; // Equilibration time. + bigint t0; // Initial time. + int sf; // Switching function option. + int nlevels_respa; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_ttm_mod.h b/src/USER-MISC/fix_ttm_mod.h index 55019652fa..8c12eadb7b 100644 --- a/src/USER-MISC/fix_ttm_mod.h +++ b/src/USER-MISC/fix_ttm_mod.h @@ -25,8 +25,8 @@ FixStyle(ttm/mod,FixTTMMod); namespace LAMMPS_NS { struct el_heat_capacity_thermal_conductivity { -double el_heat_capacity; -double el_thermal_conductivity; + double el_heat_capacity; + double el_thermal_conductivity; }; class FixTTMMod : public Fix { @@ -58,22 +58,22 @@ class FixTTMMod : public Fix { int seed; class RanMars *random; FILE *fp; - int nxnodes,nynodes,nznodes; + int nxnodes, nynodes, nznodes; bigint total_nnodes; int ***nsum, ***nsum_all; - double *gfactor1,*gfactor2,*ratio,**flangevin; - double ***T_electron,***T_electron_old,***T_electron_first; - double ***sum_vsq,***sum_mass_vsq; - double ***sum_vsq_all,***sum_mass_vsq_all; - double ***net_energy_transfer,***net_energy_transfer_all; - double gamma_p,gamma_s,v_0,v_0_sq; - int skin_layer,surface_l,surface_r,t_surface_l,t_surface_r; + double *gfactor1, *gfactor2, *ratio, **flangevin; + double ***T_electron, ***T_electron_old, ***T_electron_first; + double ***sum_vsq, ***sum_mass_vsq; + double ***sum_vsq_all, ***sum_mass_vsq_all; + double ***net_energy_transfer, ***net_energy_transfer_all; + double gamma_p, gamma_s, v_0, v_0_sq; + int skin_layer, surface_l, surface_r, t_surface_l, t_surface_r; int movsur; - double esheat_0,esheat_1,esheat_2,esheat_3,esheat_4,C_limit,electronic_density; - double el_th_diff,T_damp; - double intensity,width,duration,surface_double; - double mult_factor,ttm_dt; - double pres_factor,free_path,ionic_density; + double esheat_0, esheat_1, esheat_2, esheat_3, esheat_4, C_limit, electronic_density; + double el_th_diff, T_damp; + double intensity, width, duration, surface_double; + double mult_factor, ttm_dt; + double pres_factor, free_path, ionic_density; double electron_temperature_min; el_heat_capacity_thermal_conductivity el_properties(double); double el_sp_heat_integral(double); @@ -81,7 +81,7 @@ class FixTTMMod : public Fix { void read_initial_electron_temperatures(const char *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_wall_ees.h b/src/USER-MISC/fix_wall_ees.h index 4925440d41..e37b6d7261 100644 --- a/src/USER-MISC/fix_wall_ees.h +++ b/src/USER-MISC/fix_wall_ees.h @@ -32,11 +32,11 @@ class FixWallEES : public FixWall { void wall_particle(int, int, double); private: - double coeff1[6],coeff2[6],coeff3[6],coeff4[6],coeff5[6],coeff6[6]; + double coeff1[6], coeff2[6], coeff3[6], coeff4[6], coeff5[6], coeff6[6]; class AtomVecEllipsoid *avec; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_wall_reflect_stochastic.h b/src/USER-MISC/fix_wall_reflect_stochastic.h index 19a09ba084..87ff234c19 100644 --- a/src/USER-MISC/fix_wall_reflect_stochastic.h +++ b/src/USER-MISC/fix_wall_reflect_stochastic.h @@ -31,15 +31,15 @@ class FixWallReflectStochastic : public FixWallReflect { private: int seedfix; - double walltemp[6],wallvel[6][3],wallaccom[6][3]; + double walltemp[6], wallvel[6][3], wallaccom[6][3]; int rstyle; class RanMars *random; - void wall_particle(int m,int which, double coord); + void wall_particle(int m, int which, double coord); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/fix_wall_region_ees.h b/src/USER-MISC/fix_wall_region_ees.h index 85104e040a..c728a6808c 100644 --- a/src/USER-MISC/fix_wall_region_ees.h +++ b/src/USER-MISC/fix_wall_region_ees.h @@ -22,7 +22,6 @@ FixStyle(wall/region/ees,FixWallRegionEES); #include "fix.h" - namespace LAMMPS_NS { class FixWallRegionEES : public Fix { @@ -43,21 +42,21 @@ class FixWallRegionEES : public Fix { class AtomVecEllipsoid *avec; int iregion; - double epsilon,sigma,cutoff; + double epsilon, sigma, cutoff; int eflag; - double ewall[4],ewall_all[4]; + double ewall[4], ewall_all[4]; int nlevels_respa; char *idregion; - double coeff1,coeff2,coeff3,coeff4,offset; + double coeff1, coeff2, coeff3, coeff4, offset; double coeff5, coeff6; - double eng,fwall; + double eng, fwall; double torque[3]; void ees(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/improper_cossq.h b/src/USER-MISC/improper_cossq.h index 207fbdf4bf..081945b04f 100644 --- a/src/USER-MISC/improper_cossq.h +++ b/src/USER-MISC/improper_cossq.h @@ -39,7 +39,7 @@ class ImproperCossq : public Improper { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/improper_distance.h b/src/USER-MISC/improper_distance.h index 86438ca2bf..c8ee2a7c8d 100644 --- a/src/USER-MISC/improper_distance.h +++ b/src/USER-MISC/improper_distance.h @@ -35,13 +35,12 @@ class ImproperDistance : public Improper { void write_data(FILE *); private: - double *k,*chi; + double *k, *chi; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-MISC/improper_fourier.h b/src/USER-MISC/improper_fourier.h index 3ff9baac9e..ca0417b694 100644 --- a/src/USER-MISC/improper_fourier.h +++ b/src/USER-MISC/improper_fourier.h @@ -37,15 +37,14 @@ class ImproperFourier : public Improper { protected: double *k, *C0, *C1, *C2; int *all; - void addone(const int &i1,const int &i2,const int &i3,const int &i4, - const int &type,const int &evflag,const int &eflag, - const double &vb1x, const double &vb1y, const double &vb1z, - const double &vb2x, const double &vb2y, const double &vb2z, + void addone(const int &i1, const int &i2, const int &i3, const int &i4, const int &type, + const int &evflag, const int &eflag, const double &vb1x, const double &vb1y, + const double &vb1z, const double &vb2x, const double &vb2y, const double &vb2z, const double &vb3x, const double &vb3y, const double &vb3z); void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/improper_ring.h b/src/USER-MISC/improper_ring.h index 2668c44a59..45b8d6086d 100644 --- a/src/USER-MISC/improper_ring.h +++ b/src/USER-MISC/improper_ring.h @@ -35,12 +35,12 @@ class ImproperRing : public Improper { void write_data(FILE *); protected: - double *k,*chi; + double *k, *chi; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h index 21cea32005..32594c9110 100644 --- a/src/USER-MISC/pair_agni.h +++ b/src/USER-MISC/pair_agni.h @@ -36,23 +36,22 @@ class PairAGNI : public Pair { virtual void init_style(); struct Param { - double cut,cutsq; - double *eta,**xU,*alpha; - double sigma,lambda,b,gwidth; - int numeta,numtrain,ielement; - + double cut, cutsq; + double *eta, **xU, *alpha; + double sigma, lambda, b, gwidth; + int numeta, numtrain, ielement; }; protected: - double cutmax; // max cutoff for all elements - int atomic_feature_version; // version of fingerprint - Param *params; // parameter set for an I-J interaction + double cutmax; // max cutoff for all elements + int atomic_feature_version; // version of fingerprint + Param *params; // parameter set for an I-J interaction virtual void allocate(); void read_file(char *); virtual void setup_params(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_buck_mdf.h b/src/USER-MISC/pair_buck_mdf.h index 7226f2090e..ae92f89e20 100644 --- a/src/USER-MISC/pair_buck_mdf.h +++ b/src/USER-MISC/pair_buck_mdf.h @@ -40,15 +40,15 @@ class PairBuckMDF : public Pair { void *extract(const char *, int &); protected: - double cut_global,cut_inner_global; - double **cut,**cut_inner,**cut_inner_sq; - double **a,**rho,**c; - double **rhoinv,**buck1,**buck2,**offset; + double cut_global, cut_inner_global; + double **cut, **cut_inner, **cut_inner_sq; + double **a, **rho, **c; + double **rhoinv, **buck1, **buck2, **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h index fc657d30bd..ef36f38494 100644 --- a/src/USER-MISC/pair_cosine_squared.h +++ b/src/USER-MISC/pair_cosine_squared.h @@ -46,7 +46,7 @@ class PairCosineSquared : public Pair { double single(int, int, int, int, double, double, double, double &); // void *extract(const char *, int &); -/* RESPA stuff not implemented... + /* RESPA stuff not implemented... void compute_inner(); void compute_middle(); void compute_outer(int, int); @@ -61,7 +61,7 @@ class PairCosineSquared : public Pair { virtual void allocate(); }; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif #endif @@ -97,4 +97,3 @@ If cutoff is equal to sigma (minimum) then this pair style basically degenerates/reverts to only WCA. This is for convenience. */ - diff --git a/src/USER-MISC/pair_coul_diel.h b/src/USER-MISC/pair_coul_diel.h index 48ee3ab8da..78f3003912 100644 --- a/src/USER-MISC/pair_coul_diel.h +++ b/src/USER-MISC/pair_coul_diel.h @@ -51,7 +51,7 @@ class PairCoulDiel : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_coul_shield.h b/src/USER-MISC/pair_coul_shield.h index 3282b504c6..54747c8e00 100644 --- a/src/USER-MISC/pair_coul_shield.h +++ b/src/USER-MISC/pair_coul_shield.h @@ -51,47 +51,49 @@ class PairCoulShield : public Pair { void allocate(); -/* ----Calculate the long-range cutoff term */ - inline double calc_Tap(double r_ij, double Rcut) { - double Tap,r; + /* ----Calculate the long-range cutoff term */ + inline double calc_Tap(double r_ij, double Rcut) + { + double Tap, r; //int Tap_coeff[8] = {1,0,0,0,-35,84,-70,20}; - double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0}; + double Tap_coeff[8] = {1.0, 0.0, 0.0, 0.0, -35.0, 84.0, -70.0, 20.0}; - r = r_ij/Rcut; + r = r_ij / Rcut; Tap = 0.0; Tap = Tap_coeff[7] * r + Tap_coeff[6]; - Tap = Tap * r + Tap_coeff[5]; - Tap = Tap * r + Tap_coeff[4]; - Tap = Tap * r + Tap_coeff[3]; - Tap = Tap * r + Tap_coeff[2]; - Tap = Tap * r + Tap_coeff[1]; - Tap = Tap * r + Tap_coeff[0]; + Tap = Tap * r + Tap_coeff[5]; + Tap = Tap * r + Tap_coeff[4]; + Tap = Tap * r + Tap_coeff[3]; + Tap = Tap * r + Tap_coeff[2]; + Tap = Tap * r + Tap_coeff[1]; + Tap = Tap * r + Tap_coeff[0]; - return(Tap); + return (Tap); } - /* ----Calculate the derivatives of long-range cutoff term */ - inline double calc_dTap(double r_ij, double Rcut) { - double dTap,r; - double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0}; + /* ----Calculate the derivatives of long-range cutoff term */ + inline double calc_dTap(double r_ij, double Rcut) + { + double dTap, r; + double Tap_coeff[8] = {1.0, 0.0, 0.0, 0.0, -35.0, 84.0, -70.0, 20.0}; - r = r_ij/Rcut; + r = r_ij / Rcut; dTap = 0.0; - dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6]; - dTap = dTap * r + 5.0*Tap_coeff[5]; - dTap = dTap * r + 4.0*Tap_coeff[4]; - dTap = dTap * r + 3.0*Tap_coeff[3]; - dTap = dTap * r + 2.0*Tap_coeff[2]; - dTap = dTap * r + Tap_coeff[1]; - dTap = dTap/Rcut; + dTap = 7.0 * Tap_coeff[7] * r + 6.0 * Tap_coeff[6]; + dTap = dTap * r + 5.0 * Tap_coeff[5]; + dTap = dTap * r + 4.0 * Tap_coeff[4]; + dTap = dTap * r + 3.0 * Tap_coeff[3]; + dTap = dTap * r + 2.0 * Tap_coeff[2]; + dTap = dTap * r + Tap_coeff[1]; + dTap = dTap / Rcut; - return(dTap); + return (dTap); } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_coul_slater_cut.h b/src/USER-MISC/pair_coul_slater_cut.h index 448090b485..0f59e50730 100644 --- a/src/USER-MISC/pair_coul_slater_cut.h +++ b/src/USER-MISC/pair_coul_slater_cut.h @@ -37,7 +37,7 @@ class PairCoulSlaterCut : public PairCoulCut { double lamda; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_coul_slater_long.h b/src/USER-MISC/pair_coul_slater_long.h index 1619c95838..e37e3eb18d 100644 --- a/src/USER-MISC/pair_coul_slater_long.h +++ b/src/USER-MISC/pair_coul_slater_long.h @@ -41,7 +41,7 @@ class PairCoulSlaterLong : public Pair { virtual void *extract(const char *, int &); protected: - double cut_coul,cut_coulsq,qdist; + double cut_coul, cut_coulsq, qdist; double lamda; //double *cut_respa; double g_ewald; @@ -50,7 +50,7 @@ class PairCoulSlaterLong : public Pair { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_dpd_ext.h b/src/USER-MISC/pair_dpd_ext.h index abaef8d970..3b43a0d217 100644 --- a/src/USER-MISC/pair_dpd_ext.h +++ b/src/USER-MISC/pair_dpd_ext.h @@ -42,18 +42,18 @@ class PairDPDExt : public Pair { double single(int, int, int, int, double, double, double, double &); protected: - double cut_global,temperature; + double cut_global, temperature; int seed; double **cut; - double **a0,**gamma,**gammaII,**gammaT; - double **sigma,**sigmaT; - double **ws,**wsT; + double **a0, **gamma, **gammaII, **gammaT; + double **sigma, **sigmaT; + double **ws, **wsT; class RanMars *random; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_dpd_ext_tstat.h b/src/USER-MISC/pair_dpd_ext_tstat.h index a7959480cc..51d7b6a044 100644 --- a/src/USER-MISC/pair_dpd_ext_tstat.h +++ b/src/USER-MISC/pair_dpd_ext_tstat.h @@ -39,10 +39,10 @@ class PairDPDExtTstat : public PairDPDExt { void write_data_all(FILE *); protected: - double t_start,t_stop; + double t_start, t_stop; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index 3773cdb16c..bb1864ee8f 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -20,7 +20,6 @@ Phys. Rev. B, 98, 235404 (2018). ------------------------------------------------------------------------- */ - #ifdef PAIR_CLASS // clang-format off PairStyle(drip, PairDRIP); @@ -35,11 +34,10 @@ PairStyle(drip, PairDRIP); namespace LAMMPS_NS { #define DIM 3 -typedef double V3[3]; - +typedef double V3[3]; class PairDRIP : public Pair { -public: + public: PairDRIP(class LAMMPS *); virtual ~PairDRIP(); @@ -49,70 +47,62 @@ public: double init_one(int, int); void init_style(); -protected: - struct Param - { - int ielement, jelement; + protected: + struct Param { + int ielement, jelement; double C0, C2, C4, C, delta, lambda, A, z0, B, eta, rhocut, rcut, ncut; double rhocutsq, rcutsq, ncutsq; }; - Param *params; // parameter set for I-J interactions - int **nearest3neigh; // nearest 3 neighbors of atoms - double cutmax; // max cutoff for all species + Param *params; // parameter set for I-J interactions + int **nearest3neigh; // nearest 3 neighbors of atoms + double cutmax; // max cutoff for all species void read_file(char *); void allocate(); // DRIP specific functions - double calc_attractive(Param&, double const, double const *, - double *const, double *const); + double calc_attractive(Param &, double const, double const *, double *const, double *const); - double calc_repulsive(int const, int const, Param&, double const, - double const *, double const *, V3 const *, V3 const *, V3 const *, - V3 const *, double *const, double *const); + double calc_repulsive(int const, int const, Param &, double const, double const *, double const *, + V3 const *, V3 const *, V3 const *, V3 const *, double *const, + double *const); void find_nearest3neigh(); - void calc_normal(int const, double *const, V3 *const, V3 *const, V3 *const, - V3 *const); + void calc_normal(int const, double *const, V3 *const, V3 *const, V3 *const, V3 *const); - void get_drhosqij(double const *, double const *, V3 const *, V3 const *, - V3 const *, V3 const *, double *const, double *const, double *const, - double *const, double *const); + void get_drhosqij(double const *, double const *, V3 const *, V3 const *, V3 const *, V3 const *, + double *const, double *const, double *const, double *const, double *const); - double td(double, double, double, double, double const *const, double, - const double *const, double&, double&); + double td(double, double, double, double, double const *const, double, const double *const, + double &, double &); - double dihedral(const int, const int, Param&, double const, double&, - double *const, double *const, double *const, double *const, double *const, - double *const, double *const, double *const); + double dihedral(const int, const int, Param &, double const, double &, double *const, + double *const, double *const, double *const, double *const, double *const, + double *const, double *const); - double deriv_cos_omega(double const *, double const *, double const *, - double const *, double *const, double *const, double *const, - double *const); + double deriv_cos_omega(double const *, double const *, double const *, double const *, + double *const, double *const, double *const, double *const); - double tap(double, double, double&); + double tap(double, double, double &); - double tap_rho(double, double, double&); + double tap_rho(double, double, double &); - void deriv_cross(double const *, double const *, double const *, - double *const, V3 *const, V3 *const, V3 *const); + void deriv_cross(double const *, double const *, double const *, double *const, V3 *const, + V3 *const, V3 *const); // inline functions inline double dot(double const *x, double const *y) const { - return x[0]*y[0]+x[1]*y[1]+x[2]*y[2]; + return x[0] * y[0] + x[1] * y[1] + x[2] * y[2]; } inline void mat_dot_vec(V3 const *X, double const *y, double *const z) const { - for (int k = 0; k < 3; k++) { - z[k] = X[k][0]*y[0]+X[k][1]*y[1]+X[k][2]*y[2]; - } + for (int k = 0; k < 3; k++) { z[k] = X[k][0] * y[0] + X[k][1] * y[1] + X[k][2] * y[2]; } } - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_e3b.h b/src/USER-MISC/pair_e3b.h index e901a9763a..e436276fdb 100644 --- a/src/USER-MISC/pair_e3b.h +++ b/src/USER-MISC/pair_e3b.h @@ -34,35 +34,35 @@ class PairE3B : public Pair { virtual double init_one(int, int); virtual void init_style(); -protected: + protected: //potential parameters int typeO; - double ea,eb,ec; //three body energies - double k3; //three body exponential decay (units inverse length) - double rs,rc3,rc2; //rs: switching cutuff, rc3: cutoff for 3-body - double e2,k2; //2-body energy and exp decay - double cutmax; //max cutoff of all interactions - double rc2sq,rc3sq,rc3deltaSq; - double sc_denom,sc_num; + double ea, eb, ec; //three body energies + double k3; //three body exponential decay (units inverse length) + double rs, rc3, rc2; //rs: switching cutuff, rc3: cutoff for 3-body + double e2, k2; //2-body energy and exp decay + double cutmax; //max cutoff of all interactions + double rc2sq, rc3sq, rc3deltaSq; + double sc_denom, sc_num; //list of indexes of Os and Hs in each pair - int pairmax,pairPerAtom; // size of pair list - int **pairO,***pairH; // pair lists - double ***exps,****del3,***fpair3,*sumExp; - int maxID; //size of global sumExp array - size_t nbytes; //size of sumExp array in bytes - int natoms; //to make sure number of atoms is constant + int pairmax, pairPerAtom; // size of pair list + int **pairO, ***pairH; // pair lists + double ***exps, ****del3, ***fpair3, *sumExp; + int maxID; //size of global sumExp array + size_t nbytes; //size of sumExp array in bytes + int natoms; //to make sure number of atoms is constant virtual void allocate(); void allocateE3B(); bool allocatedE3B; //for reading settings from pair_style input - bool checkKeyword(const char *,const char *,const int, const int); + bool checkKeyword(const char *, const char *, const int, const int); void checkInputs(const double &bondL); - void presetParam(const int flag,bool &repeatFlag,double &bondL); + void presetParam(const int flag, bool &repeatFlag, double &bondL); tagint find_maxID(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_edip.h b/src/USER-MISC/pair_edip.h index 9111003f18..1f79983792 100644 --- a/src/USER-MISC/pair_edip.h +++ b/src/USER-MISC/pair_edip.h @@ -41,7 +41,7 @@ class PairEDIP : public Pair { double alpha, beta; double eta, gamm, lambda, mu, rho, sigma, Q0; double u1, u2, u3, u4; - int ielement,jelement,kelement; + int ielement, jelement, kelement; }; double *preInvR_ij; @@ -86,8 +86,8 @@ class PairEDIP : public Pair { double u3; double u4; - double cutmax; // max cutoff for all elements - Param *params; // parameter set for an I-J-K interaction + double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction void allocate(); void allocatePreLoops(void); @@ -100,7 +100,7 @@ class PairEDIP : public Pair { void setup_params(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_edip_multi.h b/src/USER-MISC/pair_edip_multi.h index 7c0077c362..789a5fb3c3 100644 --- a/src/USER-MISC/pair_edip_multi.h +++ b/src/USER-MISC/pair_edip_multi.h @@ -36,25 +36,25 @@ class PairEDIPMulti : public Pair { protected: struct Param { - double A, B; // coefficients for pair interaction I-J - double cutoffA; // cut-off distance for pair interaction I-J - double cutoffC; // lower cut-off distance for calculating Z_I - double alpha; // coefficient for calculating Z_I - double beta; // attractive term for pair I-J - double sigma; // cut-off coefficient for pair I-J - double rho; // pair I-J - double gamma; // coefficient for three-body interaction I-J-K - double eta, lambda; // coefficients for function h(l,Z) - double mu, Q0; // coefficients for function Q(Z) - double u1, u2, u3, u4; // coefficients for function tau(Z) + double A, B; // coefficients for pair interaction I-J + double cutoffA; // cut-off distance for pair interaction I-J + double cutoffC; // lower cut-off distance for calculating Z_I + double alpha; // coefficient for calculating Z_I + double beta; // attractive term for pair I-J + double sigma; // cut-off coefficient for pair I-J + double rho; // pair I-J + double gamma; // coefficient for three-body interaction I-J-K + double eta, lambda; // coefficients for function h(l,Z) + double mu, Q0; // coefficients for function Q(Z) + double u1, u2, u3, u4; // coefficients for function tau(Z) double cutsq; - int ielement,jelement,kelement; + int ielement, jelement, kelement; }; double *preForceCoord; - double cutmax; // max cutoff for all elements - Param *params; // parameter set for an I-J-K interaction + double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction void allocate(); void allocatePreLoops(void); @@ -71,7 +71,7 @@ class PairEDIPMulti : public Pair { void edip_fcut3(double, Param *, double &, double &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_extep.h b/src/USER-MISC/pair_extep.h index da0ca88900..b2f49a7b2b 100644 --- a/src/USER-MISC/pair_extep.h +++ b/src/USER-MISC/pair_extep.h @@ -39,33 +39,33 @@ class PairExTeP : public Pair { protected: struct Param { - double lam1,lam2,lam3; - double c,d,h; - double gamma,powerm; - double powern,beta; - double biga,bigb,bigd,bigr; - double cut,cutsq; - double c1,c2,c3,c4; - int ielement,jelement,kelement; + double lam1, lam2, lam3; + double c, d, h; + double gamma, powerm; + double powern, beta; + double biga, bigb, bigd, bigr; + double cut, cutsq; + double c1, c2, c3, c4; + int ielement, jelement, kelement; int powermint; - double Z_i,Z_j; // added for ExTePZBL - double ZBLcut,ZBLexpscale; - double c5,ca1,ca4; // added for ExTePMOD + double Z_i, Z_j; // added for ExTePZBL + double ZBLcut, ZBLexpscale; + double c5, ca1, ca4; // added for ExTePMOD double powern_del; }; - Param *params; // parameter set for an I-J-K interaction - double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction + double cutmax; // max cutoff for all elements - int maxlocal; // size of numneigh, firstneigh arrays - int maxpage; // # of pages currently allocated - int pgsize; // size of neighbor page - int oneatom; // max # of neighbors for one atom - MyPage *ipage; // neighbor list pages - int *SR_numneigh; // # of pair neighbors for each atom - int **SR_firstneigh; // ptr to 1st neighbor of each atom + int maxlocal; // size of numneigh, firstneigh arrays + int maxpage; // # of pages currently allocated + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + MyPage *ipage; // neighbor list pages + int *SR_numneigh; // # of pair neighbors for each atom + int **SR_firstneigh; // ptr to 1st neighbor of each atom - double *Nt, *Nd; // sum of cutoff fns ( f_C ) with SR neighs + double *Nt, *Nd; // sum of cutoff fns ( f_C ) with SR neighs void allocate(); void spline_init(); @@ -73,10 +73,9 @@ class PairExTeP : public Pair { virtual void setup(); virtual void repulsive(Param *, double, double &, int, double &); virtual double zeta(Param *, double, double, double *, double *); - virtual void force_zeta(Param *, double, double, double &, - double &, int, double &); - void attractive(Param *, double, double, double, double *, double *, - double *, double *, double *); + virtual void force_zeta(Param *, double, double, double &, double &, int, double &); + void attractive(Param *, double, double, double, double *, double *, double *, double *, + double *); virtual double ters_fc(double, Param *); virtual double ters_fc_d(double, Param *); @@ -85,61 +84,47 @@ class PairExTeP : public Pair { virtual double ters_bij(double, Param *); virtual double ters_bij_d(double, Param *); - virtual void ters_zetaterm_d(double, double *, double, double *, double, - double *, double *, double *, Param *); - void costheta_d(double *, double, double *, double, - double *, double *, double *); + virtual void ters_zetaterm_d(double, double *, double, double *, double, double *, double *, + double *, Param *); + void costheta_d(double *, double, double *, double, double *, double *, double *); // inlined functions for efficiency - inline double ters_gijk(const double costheta, - const Param * const param) const { + inline double ters_gijk(const double costheta, const Param *const param) const + { const double ters_c = param->c * param->c; const double ters_d = param->d * param->d; const double hcth = param->h - costheta; - return param->gamma*(1.0 + ters_c/ters_d - ters_c / (ters_d + hcth*hcth)); + return param->gamma * (1.0 + ters_c / ters_d - ters_c / (ters_d + hcth * hcth)); } - inline double ters_gijk_d(const double costheta, - const Param * const param) const { + inline double ters_gijk_d(const double costheta, const Param *const param) const + { const double ters_c = param->c * param->c; const double ters_d = param->d * param->d; const double hcth = param->h - costheta; const double numerator = -2.0 * ters_c * hcth; - const double denominator = 1.0/(ters_d + hcth*hcth); - return param->gamma*numerator*denominator*denominator; + const double denominator = 1.0 / (ters_d + hcth * hcth); + return param->gamma * numerator * denominator * denominator; } // splines parameters // F[Ni=0-1, 1-2, 2-3, // Nj=..., struct TF_corr_param { - double - f_00, - f_01, - f_10, - f_11, - f_x_00, - f_x_01, - f_x_10, - f_x_11, - f_y_00, - f_y_01, - f_y_10, - f_y_11; + double f_00, f_01, f_10, f_11, f_x_00, f_x_01, f_x_10, f_x_11, f_y_00, f_y_01, f_y_10, f_y_11; } F_corr_param[MAXTYPES][MAXTYPES][NSPLINE][NSPLINE]; double F_corr_data[MAXTYPES][MAXTYPES][NSPLINE][NSPLINE][3]; - double F_corr( int, int, double, double, double*, double* ); + double F_corr(int, int, double, double, double *, double *); void SR_neigh(); - double envelop_function(double, double, double*); - + double envelop_function(double, double, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_gauss_cut.h b/src/USER-MISC/pair_gauss_cut.h index ace3eaf4ca..04eaed9a5a 100644 --- a/src/USER-MISC/pair_gauss_cut.h +++ b/src/USER-MISC/pair_gauss_cut.h @@ -50,13 +50,13 @@ class PairGaussCut : public Pair { protected: double cut_global; double **cut; - double **hgauss,**sigmah,**rmh; - double **pgauss,**offset; + double **hgauss, **sigmah, **rmh; + double **pgauss, **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h index 64c72b158d..c86260eb64 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.h +++ b/src/USER-MISC/pair_ilp_graphene_hbn.h @@ -42,21 +42,21 @@ class PairILPGrapheneHBN : public Pair { protected: int me; - int maxlocal; // size of numneigh, firstneigh arrays - int pgsize; // size of neighbor page - int oneatom; // max # of neighbors for one atom - MyPage *ipage; // neighbor list pages - int *ILP_numneigh; // # of pair neighbors for each atom - int **ILP_firstneigh; // ptr to 1st neighbor of each atom - int tap_flag; // flag to turn on/off taper function + int maxlocal; // size of numneigh, firstneigh arrays + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + MyPage *ipage; // neighbor list pages + int *ILP_numneigh; // # of pair neighbors for each atom + int **ILP_firstneigh; // ptr to 1st neighbor of each atom + int tap_flag; // flag to turn on/off taper function struct Param { - double z0,alpha,epsilon,C,delta,d,sR,reff,C6,S; - double delta2inv,seff,lambda,rcut; - int ielement,jelement; + double z0, alpha, epsilon, C, delta, d, sR, reff, C6, S; + double delta2inv, seff, lambda, rcut; + int ielement, jelement; }; - Param *params; // parameter set for I-J interactions - int nmax; // max # of atoms + Param *params; // parameter set for I-J interactions + int nmax; // max # of atoms double cut_global; double cut_normal; @@ -67,49 +67,53 @@ class PairILPGrapheneHBN : public Pair { double ***dnormdri; double ****dnormal; - void read_file( char * ); + void read_file(char *); void allocate(); /* ----Calculate the long-range cutoff term */ - inline double calc_Tap(double r_ij, double Rcut) { - double Tap,r; - double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0}; + inline double calc_Tap(double r_ij, double Rcut) + { + double Tap, r; + double Tap_coeff[8] = {1.0, 0.0, 0.0, 0.0, -35.0, 84.0, -70.0, 20.0}; - r = r_ij/Rcut; - if (r >= 1.0) {Tap = 0.0;} - else { + r = r_ij / Rcut; + if (r >= 1.0) { + Tap = 0.0; + } else { Tap = Tap_coeff[7] * r + Tap_coeff[6]; - Tap = Tap * r + Tap_coeff[5]; - Tap = Tap * r + Tap_coeff[4]; - Tap = Tap * r + Tap_coeff[3]; - Tap = Tap * r + Tap_coeff[2]; - Tap = Tap * r + Tap_coeff[1]; - Tap = Tap * r + Tap_coeff[0]; + Tap = Tap * r + Tap_coeff[5]; + Tap = Tap * r + Tap_coeff[4]; + Tap = Tap * r + Tap_coeff[3]; + Tap = Tap * r + Tap_coeff[2]; + Tap = Tap * r + Tap_coeff[1]; + Tap = Tap * r + Tap_coeff[0]; } - return(Tap); -} + return (Tap); + } /* ----Calculate the derivatives of long-range cutoff term */ - inline double calc_dTap(double r_ij, double Rcut) { - double dTap,r; - double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0}; + inline double calc_dTap(double r_ij, double Rcut) + { + double dTap, r; + double Tap_coeff[8] = {1.0, 0.0, 0.0, 0.0, -35.0, 84.0, -70.0, 20.0}; - r = r_ij/Rcut; - if (r >= 1.0) {dTap = 0.0;} - else { - dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6]; - dTap = dTap * r + 5.0*Tap_coeff[5]; - dTap = dTap * r + 4.0*Tap_coeff[4]; - dTap = dTap * r + 3.0*Tap_coeff[3]; - dTap = dTap * r + 2.0*Tap_coeff[2]; - dTap = dTap * r + Tap_coeff[1]; - dTap = dTap/Rcut; + r = r_ij / Rcut; + if (r >= 1.0) { + dTap = 0.0; + } else { + dTap = 7.0 * Tap_coeff[7] * r + 6.0 * Tap_coeff[6]; + dTap = dTap * r + 5.0 * Tap_coeff[5]; + dTap = dTap * r + 4.0 * Tap_coeff[4]; + dTap = dTap * r + 3.0 * Tap_coeff[3]; + dTap = dTap * r + 2.0 * Tap_coeff[2]; + dTap = dTap * r + Tap_coeff[1]; + dTap = dTap / Rcut; } - return(dTap); + return (dTap); } }; -} +} // namespace LAMMPS_NS #endif #endif @@ -132,4 +136,3 @@ All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. */ - diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h index 95efe5ffd2..64a5c06843 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h @@ -42,22 +42,21 @@ class PairKolmogorovCrespiFull : public Pair { protected: int me; - int maxlocal; // size of numneigh, firstneigh arrays - int pgsize; // size of neighbor page - int oneatom; // max # of neighbors for one atom - MyPage *ipage; // neighbor list pages - int *KC_numneigh; // # of pair neighbors for each atom - int **KC_firstneigh; // ptr to 1st neighbor of each atom - int tap_flag; // flag to turn on/off taper function - + int maxlocal; // size of numneigh, firstneigh arrays + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + MyPage *ipage; // neighbor list pages + int *KC_numneigh; // # of pair neighbors for each atom + int **KC_firstneigh; // ptr to 1st neighbor of each atom + int tap_flag; // flag to turn on/off taper function struct Param { - double z0,C0,C2,C4,C,delta,lambda,A,S; - double delta2inv,z06,rcut; - int ielement,jelement; + double z0, C0, C2, C4, C, delta, lambda, A, S; + double delta2inv, z06, rcut; + int ielement, jelement; }; - Param *params; // parameter set for I-J interactions - int nmax; // max # of atoms + Param *params; // parameter set for I-J interactions + int nmax; // max # of atoms double cut_global; double cut_normal; @@ -68,52 +67,55 @@ class PairKolmogorovCrespiFull : public Pair { double ***dnormdri; double ****dnormal; - void read_file( char * ); + void read_file(char *); void allocate(); - /* ----Calculate the long-range cutoff term */ - inline double calc_Tap(double r_ij, double Rcut) { - double Tap,r; - double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0}; + inline double calc_Tap(double r_ij, double Rcut) + { + double Tap, r; + double Tap_coeff[8] = {1.0, 0.0, 0.0, 0.0, -35.0, 84.0, -70.0, 20.0}; - r = r_ij/Rcut; - if (r >= 1.0) {Tap = 0.0;} - else{ + r = r_ij / Rcut; + if (r >= 1.0) { + Tap = 0.0; + } else { Tap = Tap_coeff[7] * r + Tap_coeff[6]; - Tap = Tap * r + Tap_coeff[5]; - Tap = Tap * r + Tap_coeff[4]; - Tap = Tap * r + Tap_coeff[3]; - Tap = Tap * r + Tap_coeff[2]; - Tap = Tap * r + Tap_coeff[1]; - Tap = Tap * r + Tap_coeff[0]; + Tap = Tap * r + Tap_coeff[5]; + Tap = Tap * r + Tap_coeff[4]; + Tap = Tap * r + Tap_coeff[3]; + Tap = Tap * r + Tap_coeff[2]; + Tap = Tap * r + Tap_coeff[1]; + Tap = Tap * r + Tap_coeff[0]; } - return(Tap); + return (Tap); } /* ----Calculate the derivatives of long-range cutoff term */ - inline double calc_dTap(double r_ij, double Rcut) { - double dTap,r; - double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0}; + inline double calc_dTap(double r_ij, double Rcut) + { + double dTap, r; + double Tap_coeff[8] = {1.0, 0.0, 0.0, 0.0, -35.0, 84.0, -70.0, 20.0}; - r = r_ij/Rcut; - if (r >= 1.0) {dTap = 0.0;} - else { - dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6]; - dTap = dTap * r + 5.0*Tap_coeff[5]; - dTap = dTap * r + 4.0*Tap_coeff[4]; - dTap = dTap * r + 3.0*Tap_coeff[3]; - dTap = dTap * r + 2.0*Tap_coeff[2]; - dTap = dTap * r + Tap_coeff[1]; - dTap = dTap/Rcut; + r = r_ij / Rcut; + if (r >= 1.0) { + dTap = 0.0; + } else { + dTap = 7.0 * Tap_coeff[7] * r + 6.0 * Tap_coeff[6]; + dTap = dTap * r + 5.0 * Tap_coeff[5]; + dTap = dTap * r + 4.0 * Tap_coeff[4]; + dTap = dTap * r + 3.0 * Tap_coeff[3]; + dTap = dTap * r + 2.0 * Tap_coeff[2]; + dTap = dTap * r + Tap_coeff[1]; + dTap = dTap / Rcut; } - return(dTap); + return (dTap); } }; -} +} // namespace LAMMPS_NS #endif #endif @@ -136,4 +138,3 @@ All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. */ - diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.h b/src/USER-MISC/pair_kolmogorov_crespi_z.h index b3da85456b..0915b56c42 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.h @@ -38,20 +38,20 @@ class PairKolmogorovCrespiZ : public Pair { int me; struct Param { - double z0,C0,C2,C4,C,delta,lambda,A,S; - double delta2inv,z06; - int ielement,jelement; + double z0, C0, C2, C4, C, delta, lambda, A, S; + double delta2inv, z06; + int ielement, jelement; }; - Param *params; // parameter set for I-J interactions + Param *params; // parameter set for I-J interactions double cut_global; double **cut; double **offset; - void read_file( char * ); + void read_file(char *); void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif @@ -74,4 +74,3 @@ All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. */ - diff --git a/src/USER-MISC/pair_lebedeva_z.h b/src/USER-MISC/pair_lebedeva_z.h index fb15e39514..1ac0ce62ad 100644 --- a/src/USER-MISC/pair_lebedeva_z.h +++ b/src/USER-MISC/pair_lebedeva_z.h @@ -38,20 +38,20 @@ class PairLebedevaZ : public Pair { int me; struct Param { - double z0,A,B,C,alpha,D1,D2,lambda1,lambda2,S; - double z02,z06; - int ielement,jelement; + double z0, A, B, C, alpha, D1, D2, lambda1, lambda2, S; + double z02, z06; + int ielement, jelement; }; - Param *params; // parameter set for I-J interactions + Param *params; // parameter set for I-J interactions double cut_global; double **cut; double **offset; - void read_file( char * ); + void read_file(char *); void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif @@ -74,4 +74,3 @@ All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. */ - diff --git a/src/USER-MISC/pair_lennard_mdf.h b/src/USER-MISC/pair_lennard_mdf.h index c050258d95..4c9e23acf1 100644 --- a/src/USER-MISC/pair_lennard_mdf.h +++ b/src/USER-MISC/pair_lennard_mdf.h @@ -43,15 +43,15 @@ class PairLennardMDF : public Pair { void *extract(const char *, int &); protected: - double cut_global,cut_inner_global; - double **cut,**cut_inner,**cut_inner_sq; - double **aparm,**bparm; - double **lj1,**lj2,**lj3,**lj4; + double cut_global, cut_inner_global; + double **cut, **cut_inner, **cut_inner_sq; + double **aparm, **bparm; + double **lj1, **lj2, **lj3, **lj4; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_list.h b/src/USER-MISC/pair_list.h index b23da7f2f5..e3bf59cce7 100644 --- a/src/USER-MISC/pair_list.h +++ b/src/USER-MISC/pair_list.h @@ -39,12 +39,18 @@ class PairList : public Pair { protected: void allocate(); - enum { NONE=0, HARM, MORSE, LJ126 }; + enum { NONE = 0, HARM, MORSE, LJ126 }; // potential specific parameters - struct harm_p { double k, r0; }; - struct morse_p { double d0, alpha, r0; }; - struct lj126_p { double epsilon, sigma; }; + struct harm_p { + double k, r0; + }; + struct morse_p { + double d0, alpha, r0; + }; + struct lj126_p { + double epsilon, sigma; + }; union parm_u { struct harm_p harm; @@ -53,21 +59,21 @@ class PairList : public Pair { }; typedef struct { - tagint id1,id2; // global atom ids - double cutsq; // cutoff**2 for this pair - double offset; // energy offset - union parm_u parm; // parameters for style + tagint id1, id2; // global atom ids + double cutsq; // cutoff**2 for this pair + double offset; // energy offset + union parm_u parm; // parameters for style } list_parm_t; protected: - double cut_global; // global cutoff distance - int *style; // list of styles for pair interactions - list_parm_t *params; // lisf of pair interaction parameters - int npairs; // # of atom pairs in global list - int check_flag; // 1 if checking for missing pairs + double cut_global; // global cutoff distance + int *style; // list of styles for pair interactions + list_parm_t *params; // lisf of pair interaction parameters + int npairs; // # of atom pairs in global list + int check_flag; // 1 if checking for missing pairs }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_lj_expand_coul_long.h b/src/USER-MISC/pair_lj_expand_coul_long.h index 6d7b6c65e6..52d4c1adfd 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.h +++ b/src/USER-MISC/pair_lj_expand_coul_long.h @@ -49,18 +49,18 @@ class PairLJExpandCoulLong : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset,**shift; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset, **shift; double *cut_respa; - double qdist; // TIP4P distance from O site to negative charge + double qdist; // TIP4P distance from O site to negative charge double g_ewald; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_lj_mdf.h b/src/USER-MISC/pair_lj_mdf.h index 1d63e8bf85..e04c44672e 100644 --- a/src/USER-MISC/pair_lj_mdf.h +++ b/src/USER-MISC/pair_lj_mdf.h @@ -43,15 +43,15 @@ class PairLJMDF : public Pair { void *extract(const char *, int &); protected: - double cut_global,cut_inner_global; - double **cut,**cut_inner,**cut_inner_sq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4; + double cut_global, cut_inner_global; + double **cut, **cut_inner, **cut_inner_sq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.h b/src/USER-MISC/pair_lj_sf_dipole_sf.h index 6a64fda6f3..2ce4eca4f7 100644 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.h +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.h @@ -41,17 +41,17 @@ class PairLJSFDipoleSF : public Pair { void *extract(const char *, int &); protected: - double cut_lj_global,cut_coul_global; - double **cut_lj,**cut_ljsq; - double **cut_coul,**cut_coulsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4; + double cut_lj_global, cut_coul_global; + double **cut_lj, **cut_ljsq; + double **cut_coul, **cut_coulsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4; double **scale; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_local_density.h b/src/USER-MISC/pair_local_density.h index 8689f3c724..2998949ce9 100644 --- a/src/USER-MISC/pair_local_density.h +++ b/src/USER-MISC/pair_local_density.h @@ -15,7 +15,6 @@ David Rosenberger: TU Darmstadt -------------------------------------------------------------------------*/ - #ifdef PAIR_CLASS // clang-format off PairStyle(local/density,PairLocalDensity); @@ -27,62 +26,60 @@ PairStyle(local/density,PairLocalDensity); #include "pair.h" - namespace LAMMPS_NS { class PairLocalDensity : public Pair { - public: - PairLocalDensity(class LAMMPS *); - virtual ~PairLocalDensity(); - virtual void compute(int, int); - void settings(int, char **); - virtual void coeff(int, char **); - void init_style(); - double init_one(int, int); - double single(int, int, int, int, double, double, double, double &); + public: + PairLocalDensity(class LAMMPS *); + virtual ~PairLocalDensity(); + virtual void compute(int, int); + void settings(int, char **); + virtual void coeff(int, char **); + void init_style(); + double init_one(int, int); + double single(int, int, int, int, double, double, double, double &); - virtual int pack_comm(int, int *, double *, int, int *); - virtual void unpack_comm(int, int, double *); - int pack_reverse_comm(int, int, double *); - void unpack_reverse_comm(int, int *, double *); - double memory_usage(); + virtual int pack_comm(int, int *, double *, int, int *); + virtual void unpack_comm(int, int, double *); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + double memory_usage(); + protected: + //------------------------------------------------------------------------ + //This information is read from the tabulated input file - protected: - //------------------------------------------------------------------------ - //This information is read from the tabulated input file + int nLD, nrho; // number of LD types + int **a, **b; // central and neigh atom filters + double *uppercut, *lowercut; // upper and lower cutoffs + double *uppercutsq, *lowercutsq; // square of above cutoffs + double *c0, *c2, *c4, *c6; // coeffs for indicator function + double *rho_min, *rho_max, *delta_rho; // min, max & grid-size for LDs + double **rho, **frho; // LD and LD function tables - int nLD, nrho; // number of LD types - int **a, **b; // central and neigh atom filters - double *uppercut, *lowercut; // upper and lower cutoffs - double *uppercutsq, *lowercutsq; // square of above cutoffs - double *c0, *c2, *c4, *c6; // coeffs for indicator function - double *rho_min, *rho_max, *delta_rho; // min, max & grid-size for LDs - double **rho, **frho; // LD and LD function tables + //------------------------------------------------------------------------ - //------------------------------------------------------------------------ + double ***frho_spline; // splined LD potentials + double cutmax; // max cutoff for all elements + double cutforcesq; // square of global upper cutoff - double ***frho_spline; // splined LD potentials - double cutmax; // max cutoff for all elements - double cutforcesq; // square of global upper cutoff + int nmax; // max size of per-atom arrays + double **localrho; // per-atom LD + double **fp; // per-atom LD potential function derivative - int nmax; // max size of per-atom arrays - double **localrho; // per-atom LD - double **fp; // per-atom LD potential function derivative + void allocate(); - void allocate(); + // read tabulated input file + void parse_file(char *); - // read tabulated input file - void parse_file(char *); + // convert array to spline + void array2spline(); - // convert array to spline - void array2spline(); - - // cubic spline interpolation - void interpolate_cbspl(int, double, double *, double **); + // cubic spline interpolation + void interpolate_cbspl(int, double, double *, double **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_meam_spline.h b/src/USER-MISC/pair_meam_spline.h index e8d43711a3..3f9fdd990e 100644 --- a/src/USER-MISC/pair_meam_spline.h +++ b/src/USER-MISC/pair_meam_spline.h @@ -37,28 +37,27 @@ namespace LAMMPS_NS { #define SPLINE_MEAM_SUPPORT_NON_GRID_SPLINES 0 -class PairMEAMSpline : public Pair -{ -public: +class PairMEAMSpline : public Pair { + public: PairMEAMSpline(class LAMMPS *); virtual ~PairMEAMSpline(); virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); void get_coeff(double *, double *); - double pair_density(int ); - double three_body_density(int ); + double pair_density(int); + double three_body_density(int); void init_style(); void init_list(int, class NeighList *); double init_one(int, int); // helper functions for compute() - int ij_to_potl(const int itype, const int jtype, const int ntypes) const { - return jtype - 1 + (itype-1)*ntypes - (itype-1)*itype/2; + int ij_to_potl(const int itype, const int jtype, const int ntypes) const + { + return jtype - 1 + (itype - 1) * ntypes - (itype - 1) * itype / 2; } - int i_to_potl(const int itype) const { return itype-1; } - + int i_to_potl(const int itype) const { return itype - 1; } int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); @@ -66,14 +65,15 @@ public: void unpack_reverse_comm(int, int *, double *); double memory_usage(); -protected: + protected: class SplineFunction { - public: + public: /// Default constructor. SplineFunction() : X(nullptr), Xs(nullptr), Y(nullptr), Y2(nullptr), Ydelta(nullptr), N(0) {} /// Destructor. - ~SplineFunction() { + ~SplineFunction() + { delete[] X; delete[] Xs; delete[] Y; @@ -82,7 +82,8 @@ protected: } /// Initialization of spline function. - void init(int _N, double _deriv0, double _derivN) { + void init(int _N, double _deriv0, double _derivN) + { N = _N; deriv0 = _deriv0; derivN = _derivN; @@ -99,97 +100,98 @@ protected: } /// Adds a knot to the spline. - void setKnot(int n, double x, double y) { X[n] = x; Y[n] = y; } + void setKnot(int n, double x, double y) + { + X[n] = x; + Y[n] = y; + } /// Returns the number of knots. int numKnots() const { return N; } /// Parses the spline knots from a text file. - void parse(FILE* fp, Error* error, bool isNewFormat); + void parse(FILE *fp, Error *error, bool isNewFormat); /// Calculates the second derivatives of the cubic spline. - void prepareSpline(Error* error); + void prepareSpline(Error *error); /// Evaluates the spline function at position x. inline double eval(double x) const { x -= xmin; - if (x <= 0.0) { // Left extrapolation. + if (x <= 0.0) { // Left extrapolation. return Y[0] + deriv0 * x; - } - else if (x >= xmax_shifted) { // Right extrapolation. - return Y[N-1] + derivN * (x - xmax_shifted); - } - else { + } else if (x >= xmax_shifted) { // Right extrapolation. + return Y[N - 1] + derivN * (x - xmax_shifted); + } else { #if SPLINE_MEAM_SUPPORT_NON_GRID_SPLINES // Do interval search. int klo = 0; - int khi = N-1; - while(khi - klo > 1) { + int khi = N - 1; + while (khi - klo > 1) { int k = (khi + klo) / 2; - if (Xs[k] > x) khi = k; - else klo = k; + if (Xs[k] > x) + khi = k; + else + klo = k; } double h = Xs[khi] - Xs[klo]; // Do spline interpolation. - double a = (Xs[khi] - x)/h; - double b = 1.0 - a; // = (x - X[klo])/h + double a = (Xs[khi] - x) / h; + double b = 1.0 - a; // = (x - X[klo])/h return a * Y[klo] + b * Y[khi] + - ((a*a*a - a) * Y2[klo] + (b*b*b - b) * Y2[khi])*(h*h)/6.0; + ((a * a * a - a) * Y2[klo] + (b * b * b - b) * Y2[khi]) * (h * h) / 6.0; #else // For a spline with regular grid, we directly calculate the interval X is in. - int klo = (int)(x*inv_h); + int klo = (int) (x * inv_h); int khi = klo + 1; double a = Xs[khi] - x; double b = h - a; return Y[khi] - a * Ydelta[klo] + - ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]); + ((a * a - hsq) * a * Y2[klo] + (b * b - hsq) * b * Y2[khi]); #endif } } /// Evaluates the spline function and its first derivative at position x. - inline double eval(double x, double& deriv) const + inline double eval(double x, double &deriv) const { x -= xmin; - if (x <= 0.0) { // Left extrapolation. + if (x <= 0.0) { // Left extrapolation. deriv = deriv0; return Y[0] + deriv0 * x; - } - else if (x >= xmax_shifted) { // Right extrapolation. + } else if (x >= xmax_shifted) { // Right extrapolation. deriv = derivN; - return Y[N-1] + derivN * (x - xmax_shifted); - } - else { + return Y[N - 1] + derivN * (x - xmax_shifted); + } else { #if SPLINE_MEAM_SUPPORT_NON_GRID_SPLINES // Do interval search. int klo = 0; - int khi = N-1; - while(khi - klo > 1) { + int khi = N - 1; + while (khi - klo > 1) { int k = (khi + klo) / 2; - if (Xs[k] > x) khi = k; - else klo = k; + if (Xs[k] > x) + khi = k; + else + klo = k; } double h = Xs[khi] - Xs[klo]; // Do spline interpolation. - double a = (Xs[khi] - x)/h; - double b = 1.0 - a; // = (x - X[klo])/h + double a = (Xs[khi] - x) / h; + double b = 1.0 - a; // = (x - X[klo])/h deriv = (Y[khi] - Y[klo]) / h + - ((3.0*b*b - 1.0) * Y2[khi] - - (3.0*a*a - 1.0) * Y2[klo]) * h / 6.0; + ((3.0 * b * b - 1.0) * Y2[khi] - (3.0 * a * a - 1.0) * Y2[klo]) * h / 6.0; return a * Y[klo] + b * Y[khi] + - ((a*a*a - a) * Y2[klo] + - (b*b*b - b) * Y2[khi]) * (h*h) / 6.0; + ((a * a * a - a) * Y2[klo] + (b * b * b - b) * Y2[khi]) * (h * h) / 6.0; #else // For a spline with regular grid, we directly calculate the interval X is in. - int klo = (int)(x*inv_h); + int klo = (int) (x * inv_h); int khi = klo + 1; double a = Xs[khi] - x; double b = h - a; - deriv = Ydelta[klo] + ((3.0*b*b - hsq) * Y2[khi] - - (3.0*a*a - hsq) * Y2[klo]); + deriv = Ydelta[klo] + ((3.0 * b * b - hsq) * Y2[khi] - (3.0 * a * a - hsq) * Y2[klo]); return Y[khi] - a * Ydelta[klo] + - ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]); + ((a * a - hsq) * a * Y2[klo] + (b * b - hsq) * b * Y2[khi]); #endif } } @@ -198,60 +200,63 @@ protected: double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; } /// Returns the cutoff radius of this function. - double cutoff() const { return X[N-1]; } + double cutoff() const { return X[N - 1]; } /// Writes a Gnuplot script that plots the spline function. - void writeGnuplot(const char* filename, const char* title = nullptr) const; + void writeGnuplot(const char *filename, const char *title = nullptr) const; /// Broadcasts the spline function parameters to all processors. - void communicate(MPI_Comm& world, int me); + void communicate(MPI_Comm &world, int me); - private: - double* X; // Positions of spline knots - double* Xs; // Shifted positions of spline knots - double* Y; // Function values at spline knots - double* Y2; // Second derivatives at spline knots - double* Ydelta; // If this is a grid spline, Ydelta[i] = (Y[i+1]-Y[i])/h - int N; // Number of spline knots - double deriv0; // First derivative at knot 0 - double derivN; // First derivative at knot (N-1) - double xmin; // The beginning of the interval on which the spline function is defined. - double xmax; // The end of the interval on which the spline function is defined. - int isGridSpline;// Indicates that all spline knots are on a regular grid. - double h; // The distance between knots if this is a grid spline with equidistant knots. - double hsq; // The squared distance between knots if this is a grid spline with equidistant knots. - double inv_h; // (1/h), used to avoid numerical errors in binnning for grid spline with equidistant knots. - double xmax_shifted; // The end of the spline interval after it has been shifted to begin at X=0. + private: + double *X; // Positions of spline knots + double *Xs; // Shifted positions of spline knots + double *Y; // Function values at spline knots + double *Y2; // Second derivatives at spline knots + double *Ydelta; // If this is a grid spline, Ydelta[i] = (Y[i+1]-Y[i])/h + int N; // Number of spline knots + double deriv0; // First derivative at knot 0 + double derivN; // First derivative at knot (N-1) + double xmin; // The beginning of the interval on which the spline function is defined. + double xmax; // The end of the interval on which the spline function is defined. + int isGridSpline; // Indicates that all spline knots are on a regular grid. + double h; // The distance between knots if this is a grid spline with equidistant knots. + double + hsq; // The squared distance between knots if this is a grid spline with equidistant knots. + double + inv_h; // (1/h), used to avoid numerical errors in binnning for grid spline with equidistant knots. + double + xmax_shifted; // The end of the spline interval after it has been shifted to begin at X=0. }; /// Helper data structure for potential routine. struct MEAM2Body { - int tag; // holds the index of the second atom (j) + int tag; // holds the index of the second atom (j) double r; double f, fprime; double del[3]; }; - SplineFunction* phis; // Phi_i(r_ij) - SplineFunction* rhos; // Rho_ij(r_ij) - SplineFunction* fs; // f_i(r_ij) - SplineFunction* Us; // U_i(rho) - SplineFunction* gs; // g_ij(cos_theta) - double* zero_atom_energies; // Shift embedding energy by this value to make it zero for a single atom in vacuum. + SplineFunction *phis; // Phi_i(r_ij) + SplineFunction *rhos; // Rho_ij(r_ij) + SplineFunction *fs; // f_i(r_ij) + SplineFunction *Us; // U_i(rho) + SplineFunction *gs; // g_ij(cos_theta) + double * + zero_atom_energies; // Shift embedding energy by this value to make it zero for a single atom in vacuum. - double cutoff; // The cutoff radius + double cutoff; // The cutoff radius - double* Uprime_values; // Used for temporary storage of U'(rho) values - int nmax; // Size of temporary array. - int maxNeighbors; // The last maximum number of neighbors a single atoms has. - MEAM2Body* twoBodyInfo; // Temporary array. + double *Uprime_values; // Used for temporary storage of U'(rho) values + int nmax; // Size of temporary array. + int maxNeighbors; // The last maximum number of neighbors a single atoms has. + MEAM2Body *twoBodyInfo; // Temporary array. - void read_file(const char* filename); + void read_file(const char *filename); void allocate(); - }; -} +} // namespace LAMMPS_NS #endif #endif @@ -297,5 +302,3 @@ protected: * * See file 'pair_spline_meam.cpp' for history of changes. ------------------------------------------------------------------------- */ - - diff --git a/src/USER-MISC/pair_meam_sw_spline.h b/src/USER-MISC/pair_meam_sw_spline.h index 07736f74e1..08ac4372b8 100644 --- a/src/USER-MISC/pair_meam_sw_spline.h +++ b/src/USER-MISC/pair_meam_sw_spline.h @@ -35,209 +35,221 @@ namespace LAMMPS_NS { #define SPLINE_MEAMSW_SUPPORT_NON_GRID_SPLINES 0 -class PairMEAMSWSpline : public Pair -{ -public: - PairMEAMSWSpline(class LAMMPS *); - virtual ~PairMEAMSWSpline(); - virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - void init_style(); - void init_list(int, class NeighList *); - double init_one(int, int); +class PairMEAMSWSpline : public Pair { + public: + PairMEAMSWSpline(class LAMMPS *); + virtual ~PairMEAMSWSpline(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + void init_list(int, class NeighList *); + double init_one(int, int); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); - int pack_reverse_comm(int, int, double *); - void unpack_reverse_comm(int, int *, double *); - double memory_usage(); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + double memory_usage(); -protected: + protected: + class SplineFunction { + public: + /// Default constructor. + SplineFunction() : X(nullptr), Xs(nullptr), Y(nullptr), Y2(nullptr), Ydelta(nullptr), N(0) {} - class SplineFunction { - public: + /// Destructor. + ~SplineFunction() + { + delete[] X; + delete[] Xs; + delete[] Y; + delete[] Y2; + delete[] Ydelta; + } - /// Default constructor. - SplineFunction() : X(nullptr), Xs(nullptr), Y(nullptr), Y2(nullptr), Ydelta(nullptr), N(0) {} + /// Initialization of spline function. + void init(int _n, double _deriv0, double _derivN) + { + N = _n; + deriv0 = _deriv0; + derivN = _derivN; + delete[] X; + delete[] Xs; + delete[] Y; + delete[] Y2; + delete[] Ydelta; + X = new double[N]; + Xs = new double[N]; + Y = new double[N]; + Y2 = new double[N]; + Ydelta = new double[N]; + } - /// Destructor. - ~SplineFunction() { - delete[] X; - delete[] Xs; - delete[] Y; - delete[] Y2; - delete[] Ydelta; - } + /// Adds a knot to the spline. + void setKnot(int n, double x, double y) + { + X[n] = x; + Y[n] = y; + } - /// Initialization of spline function. - void init(int _n, double _deriv0, double _derivN) { - N = _n; - deriv0 = _deriv0; - derivN = _derivN; - delete[] X; - delete[] Xs; - delete[] Y; - delete[] Y2; - delete[] Ydelta; - X = new double[N]; - Xs = new double[N]; - Y = new double[N]; - Y2 = new double[N]; - Ydelta = new double[N]; - } + /// Returns the number of knots. + int numKnots() const { return N; } - /// Adds a knot to the spline. - void setKnot(int n, double x, double y) { X[n] = x; Y[n] = y; } + /// Parses the spline knots from a text file. + void parse(FILE *fp, Error *error); - /// Returns the number of knots. - int numKnots() const { return N; } + /// Calculates the second derivatives of the cubic spline. + void prepareSpline(Error *error); - /// Parses the spline knots from a text file. - void parse(FILE* fp, Error* error); - - /// Calculates the second derivatives of the cubic spline. - void prepareSpline(Error* error); - - /// Evaluates the spline function at position x. - inline double eval(double x) const - { - x -= xmin; - if (x <= 0.0) { // Left extrapolation. - return Y[0] + deriv0 * x; - } - else if (x >= xmax_shifted) { // Right extrapolation. - return Y[N-1] + derivN * (x - xmax_shifted); - } - else { + /// Evaluates the spline function at position x. + inline double eval(double x) const + { + x -= xmin; + if (x <= 0.0) { // Left extrapolation. + return Y[0] + deriv0 * x; + } else if (x >= xmax_shifted) { // Right extrapolation. + return Y[N - 1] + derivN * (x - xmax_shifted); + } else { #if SPLINE_MEAMSW_SUPPORT_NON_GRID_SPLINES - // Do interval search. - int klo = 0; - int khi = N-1; - while(khi - klo > 1) { - int k = (khi + klo) / 2; - if (Xs[k] > x) khi = k; - else klo = k; - } - double h = Xs[khi] - Xs[klo]; - // Do spline interpolation. - double a = (Xs[khi] - x)/h; - double b = 1.0 - a; // = (x - X[klo])/h - return a * Y[klo] + b * Y[khi] + ((a*a*a - a) * Y2[klo] + (b*b*b - b) * Y2[khi])*(h*h)/6.0; + // Do interval search. + int klo = 0; + int khi = N - 1; + while (khi - klo > 1) { + int k = (khi + klo) / 2; + if (Xs[k] > x) + khi = k; + else + klo = k; + } + double h = Xs[khi] - Xs[klo]; + // Do spline interpolation. + double a = (Xs[khi] - x) / h; + double b = 1.0 - a; // = (x - X[klo])/h + return a * Y[klo] + b * Y[khi] + + ((a * a * a - a) * Y2[klo] + (b * b * b - b) * Y2[khi]) * (h * h) / 6.0; #else - // For a spline with grid points, we can directly calculate the interval X is in. - // - int klo = (int)(x*inv_h); - if ( klo > N - 2 ) klo = N - 2; - int khi = klo + 1; - double a = Xs[khi] - x; - double b = h - a; - return Y[khi] - a * Ydelta[klo] + ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]); + // For a spline with grid points, we can directly calculate the interval X is in. + // + int klo = (int) (x * inv_h); + if (klo > N - 2) klo = N - 2; + int khi = klo + 1; + double a = Xs[khi] - x; + double b = h - a; + return Y[khi] - a * Ydelta[klo] + + ((a * a - hsq) * a * Y2[klo] + (b * b - hsq) * b * Y2[khi]); #endif - } - } + } + } - /// Evaluates the spline function and its first derivative at position x. - inline double eval(double x, double& deriv) const - { - x -= xmin; - if (x <= 0.0) { // Left extrapolation. - deriv = deriv0; - return Y[0] + deriv0 * x; - } - else if (x >= xmax_shifted) { // Right extrapolation. - deriv = derivN; - return Y[N-1] + derivN * (x - xmax_shifted); - } - else { + /// Evaluates the spline function and its first derivative at position x. + inline double eval(double x, double &deriv) const + { + x -= xmin; + if (x <= 0.0) { // Left extrapolation. + deriv = deriv0; + return Y[0] + deriv0 * x; + } else if (x >= xmax_shifted) { // Right extrapolation. + deriv = derivN; + return Y[N - 1] + derivN * (x - xmax_shifted); + } else { #if SPLINE_MEAMSW_SUPPORT_NON_GRID_SPLINES - // Do interval search. - int klo = 0; - int khi = N-1; - while(khi - klo > 1) { - int k = (khi + klo) / 2; - if (Xs[k] > x) khi = k; - else klo = k; - } - double h = Xs[khi] - Xs[klo]; - // Do spline interpolation. - double a = (Xs[khi] - x)/h; - double b = 1.0 - a; // = (x - X[klo])/h - deriv = (Y[khi] - Y[klo]) / h + ((3.0*b*b - 1.0) * Y2[khi] - (3.0*a*a - 1.0) * Y2[klo]) * h / 6.0; - return a * Y[klo] + b * Y[khi] + ((a*a*a - a) * Y2[klo] + (b*b*b - b) * Y2[khi]) * (h*h) / 6.0; + // Do interval search. + int klo = 0; + int khi = N - 1; + while (khi - klo > 1) { + int k = (khi + klo) / 2; + if (Xs[k] > x) + khi = k; + else + klo = k; + } + double h = Xs[khi] - Xs[klo]; + // Do spline interpolation. + double a = (Xs[khi] - x) / h; + double b = 1.0 - a; // = (x - X[klo])/h + deriv = (Y[khi] - Y[klo]) / h + + ((3.0 * b * b - 1.0) * Y2[khi] - (3.0 * a * a - 1.0) * Y2[klo]) * h / 6.0; + return a * Y[klo] + b * Y[khi] + + ((a * a * a - a) * Y2[klo] + (b * b * b - b) * Y2[khi]) * (h * h) / 6.0; #else - // For a spline with grid points, we can directly calculate the interval X is in. - int klo = (int)(x*inv_h); - if ( klo > N - 2 ) klo = N - 2; - int khi = klo + 1; - double a = Xs[khi] - x; - double b = h - a; - deriv = Ydelta[klo] + ((3.0*b*b - hsq) * Y2[khi] - (3.0*a*a - hsq) * Y2[klo]); - return Y[khi] - a * Ydelta[klo] + ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]); + // For a spline with grid points, we can directly calculate the interval X is in. + int klo = (int) (x * inv_h); + if (klo > N - 2) klo = N - 2; + int khi = klo + 1; + double a = Xs[khi] - x; + double b = h - a; + deriv = Ydelta[klo] + ((3.0 * b * b - hsq) * Y2[khi] - (3.0 * a * a - hsq) * Y2[klo]); + return Y[khi] - a * Ydelta[klo] + + ((a * a - hsq) * a * Y2[klo] + (b * b - hsq) * b * Y2[khi]); #endif - } - } + } + } - /// Returns the number of bytes used by this function object. - double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; } + /// Returns the number of bytes used by this function object. + double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; } - /// Returns the cutoff radius of this function. - double cutoff() const { return X[N-1]; } + /// Returns the cutoff radius of this function. + double cutoff() const { return X[N - 1]; } - /// Writes a Gnuplot script that plots the spline function. - void writeGnuplot(const char* filename, const char* title = nullptr) const; + /// Writes a Gnuplot script that plots the spline function. + void writeGnuplot(const char *filename, const char *title = nullptr) const; - /// Broadcasts the spline function parameters to all processors. - void communicate(MPI_Comm& world, int me); + /// Broadcasts the spline function parameters to all processors. + void communicate(MPI_Comm &world, int me); - private: - double* X; // Positions of spline knots - double* Xs; // Shifted positions of spline knots - double* Y; // Function values at spline knots - double* Y2; // Second derivatives at spline knots - double* Ydelta; // If this is a grid spline, Ydelta[i] = (Y[i+1]-Y[i])/h - int N; // Number of spline knots - double deriv0; // First derivative at knot 0 - double derivN; // First derivative at knot (N-1) - double xmin; // The beginning of the interval on which the spline function is defined. - double xmax; // The end of the interval on which the spline function is defined. - int isGridSpline; // Indicates that all spline knots are on a regular grid. - double h; // The distance between knots if this is a grid spline with equidistant knots. - double hsq; // The squared distance between knots if this is a grid spline with equidistant knots. - double inv_h; // (1/h), used to avoid numerical errors in binnning for grid spline with equidistant knots. - double xmax_shifted; // The end of the spline interval after it has been shifted to begin at X=0. - }; + private: + double *X; // Positions of spline knots + double *Xs; // Shifted positions of spline knots + double *Y; // Function values at spline knots + double *Y2; // Second derivatives at spline knots + double *Ydelta; // If this is a grid spline, Ydelta[i] = (Y[i+1]-Y[i])/h + int N; // Number of spline knots + double deriv0; // First derivative at knot 0 + double derivN; // First derivative at knot (N-1) + double xmin; // The beginning of the interval on which the spline function is defined. + double xmax; // The end of the interval on which the spline function is defined. + int isGridSpline; // Indicates that all spline knots are on a regular grid. + double h; // The distance between knots if this is a grid spline with equidistant knots. + double + hsq; // The squared distance between knots if this is a grid spline with equidistant knots. + double + inv_h; // (1/h), used to avoid numerical errors in binnning for grid spline with equidistant knots. + double + xmax_shifted; // The end of the spline interval after it has been shifted to begin at X=0. + }; - /// Helper data structure for potential routine. - struct MEAM2Body { - int tag; - double r; - double f, fprime; - double F, Fprime; - double del[3]; - }; + /// Helper data structure for potential routine. + struct MEAM2Body { + int tag; + double r; + double f, fprime; + double F, Fprime; + double del[3]; + }; - SplineFunction phi; // Phi(r_ij) - SplineFunction rho; // Rho(r_ij) - SplineFunction f; // f(r_ij) - SplineFunction U; // U(rho) - SplineFunction g; // g(cos_theta) - SplineFunction F; // F(r_ij) - SplineFunction G; // G(cos_theta) - double zero_atom_energy; // Shift embedding energy by this value to make it zero for a single atom in vacuum. + SplineFunction phi; // Phi(r_ij) + SplineFunction rho; // Rho(r_ij) + SplineFunction f; // f(r_ij) + SplineFunction U; // U(rho) + SplineFunction g; // g(cos_theta) + SplineFunction F; // F(r_ij) + SplineFunction G; // G(cos_theta) + double + zero_atom_energy; // Shift embedding energy by this value to make it zero for a single atom in vacuum. - double cutoff; // The cutoff radius + double cutoff; // The cutoff radius - double* Uprime_values; // Used for temporary storage of U'(rho) values - int nmax; // Size of temporary array. - int maxNeighbors; // The last maximum number of neighbors a single atoms has. - MEAM2Body* twoBodyInfo; // Temporary array. + double *Uprime_values; // Used for temporary storage of U'(rho) values + int nmax; // Size of temporary array. + int maxNeighbors; // The last maximum number of neighbors a single atoms has. + MEAM2Body *twoBodyInfo; // Temporary array. - void read_file(const char* filename); - void allocate(); + void read_file(const char *filename); + void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_momb.h b/src/USER-MISC/pair_momb.h index 7e94a0ceef..7dd1e02276 100644 --- a/src/USER-MISC/pair_momb.h +++ b/src/USER-MISC/pair_momb.h @@ -44,15 +44,15 @@ class PairMomb : public Pair { protected: double cut_global; double **cut; - double sscale,dscale; - double **d0,**alpha,**r0,**c,**rr; + double sscale, dscale; + double **d0, **alpha, **r0, **c, **rr; double **morse1; double **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_morse_smooth_linear.h b/src/USER-MISC/pair_morse_smooth_linear.h index ab371ed077..ea33a520cf 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.h +++ b/src/USER-MISC/pair_morse_smooth_linear.h @@ -47,7 +47,7 @@ class PairMorseSmoothLinear : public Pair { protected: double cut_global; double **cut; - double **d0,**alpha,**r0; + double **d0, **alpha, **r0; double **morse1; double **der_at_cutoff; double **offset; @@ -55,7 +55,7 @@ class PairMorseSmoothLinear : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_srp.h b/src/USER-MISC/pair_srp.h index 77de81adcb..7dccebdcf0 100644 --- a/src/USER-MISC/pair_srp.h +++ b/src/USER-MISC/pair_srp.h @@ -41,11 +41,11 @@ class PairSRP : public Pair { virtual void read_restart_settings(FILE *); private: - inline void onetwoexclude(int* &, int &, int* &, int* &, int** &); + inline void onetwoexclude(int *&, int &, int *&, int *&, int **&); inline void remapBonds(int &); void allocate(); - void getMinDist(double** &, double &, double &, double &, double &, - double &, int &, int &, int &, int &); + void getMinDist(double **&, double &, double &, double &, double &, double &, int &, int &, int &, + int &); bool min, midpoint; double **cut; double **a0; @@ -55,11 +55,11 @@ class PairSRP : public Pair { int btype; class Fix *f_srp; char *fix_id; - int exclude,maxcount; + int exclude, maxcount; int **segment; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_tersoff_table.h b/src/USER-MISC/pair_tersoff_table.h index e130c6fe0b..9fb0ec713a 100644 --- a/src/USER-MISC/pair_tersoff_table.h +++ b/src/USER-MISC/pair_tersoff_table.h @@ -47,19 +47,18 @@ class PairTersoffTable : public Pair { protected: struct Param { - double lam1,lam2,lam3; - double c,d,h; - double gamma,powerm; - double powern,beta; - double biga,bigb,cutoffR, cutoffS; - double cut,cutsq; - int ielement,jelement,kelement; + double lam1, lam2, lam3; + double c, d, h; + double gamma, powerm; + double powern, beta; + double biga, bigb, cutoffR, cutoffS; + double cut, cutsq; + int ielement, jelement, kelement; int powermint; }; - - double cutmax; // max cutoff for all elements - Param *params; // parameter set for an I-J-K interaction + double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction void allocate(); @@ -84,7 +83,7 @@ class PairTersoffTable : public Pair { void deallocateGrids(void); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/pair_wf_cut.h b/src/USER-MISC/pair_wf_cut.h index 7bff492b6b..c480e1b9bc 100644 --- a/src/USER-MISC/pair_wf_cut.h +++ b/src/USER-MISC/pair_wf_cut.h @@ -43,16 +43,16 @@ class PairWFCut : public Pair { void *extract(const char *, int &); protected: - int **nu,**mu; + int **nu, **mu; double cut_global; double **cut; - double **epsilon,**sigma; - double **nm,**e0nm,**rcmu,**sigma_mu,**offset; + double **epsilon, **sigma; + double **nm, **e0nm, **rcmu, **sigma_mu, **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/temper_grem.h b/src/USER-MISC/temper_grem.h index 77a8ea6eda..6e49480e03 100644 --- a/src/USER-MISC/temper_grem.h +++ b/src/USER-MISC/temper_grem.h @@ -31,34 +31,34 @@ class TemperGrem : public Command { void command(int, char **); private: - int me,me_universe; // my proc ID in world and universe - int iworld,nworlds; // world info - double boltz; // copy from output->boltz - MPI_Comm roots; // MPI comm with 1 root proc from each world - class RanPark *ranswap,*ranboltz; // RNGs for swapping and Boltz factor - int nevery; // # of timesteps between swaps - int nswaps; // # of tempering swaps to perform - int seed_swap; // 0 = toggle swaps, n = RNG for swap direction - int seed_boltz; // seed for Boltz factor comparison - int whichfix; // index of temperature fix to use - int fixstyle; // what kind of temperature fix is used + int me, me_universe; // my proc ID in world and universe + int iworld, nworlds; // world info + double boltz; // copy from output->boltz + MPI_Comm roots; // MPI comm with 1 root proc from each world + class RanPark *ranswap, *ranboltz; // RNGs for swapping and Boltz factor + int nevery; // # of timesteps between swaps + int nswaps; // # of tempering swaps to perform + int seed_swap; // 0 = toggle swaps, n = RNG for swap direction + int seed_boltz; // seed for Boltz factor comparison + int whichfix; // index of temperature fix to use + int fixstyle; // what kind of temperature fix is used - int my_set_lambda; // which set lambda I am simulating - double *set_lambda; // static list of replica set lambdas - int *lambda2world; // lambda2world[i] = world simulating set lambda i - int *world2lambda; // world2lambda[i] = lambda simulated by world i - int *world2root; // world2root[i] = root proc of world i + int my_set_lambda; // which set lambda I am simulating + double *set_lambda; // static list of replica set lambdas + int *lambda2world; // lambda2world[i] = world simulating set lambda i + int *world2lambda; // world2lambda[i] = lambda simulated by world i + int *world2root; // world2root[i] = root proc of world i void print_status(); - class FixGrem * fix_grem; + class FixGrem *fix_grem; protected: char *id_nh; int pressflag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MISC/temper_npt.h b/src/USER-MISC/temper_npt.h index a138439b0c..e00d9de7d1 100644 --- a/src/USER-MISC/temper_npt.h +++ b/src/USER-MISC/temper_npt.h @@ -32,30 +32,30 @@ class TemperNPT : public Command { void command(int, char **); private: - int me,me_universe; // my proc ID in world and universe - int iworld,nworlds; // world info - double boltz; // copy from output->boltz + int me, me_universe; // my proc ID in world and universe + int iworld, nworlds; // world info + double boltz; // copy from output->boltz double nktv2p; - MPI_Comm roots; // MPI comm with 1 root proc from each world - class RanPark *ranswap,*ranboltz; // RNGs for swapping and Boltz factor - int nevery; // # of timesteps between swaps - int nswaps; // # of tempering swaps to perform - int seed_swap; // 0 = toggle swaps, n = RNG for swap direction - int seed_boltz; // seed for Boltz factor comparison - int whichfix; // index of temperature fix to use - int fixstyle; // what kind of temperature fix is used + MPI_Comm roots; // MPI comm with 1 root proc from each world + class RanPark *ranswap, *ranboltz; // RNGs for swapping and Boltz factor + int nevery; // # of timesteps between swaps + int nswaps; // # of tempering swaps to perform + int seed_swap; // 0 = toggle swaps, n = RNG for swap direction + int seed_boltz; // seed for Boltz factor comparison + int whichfix; // index of temperature fix to use + int fixstyle; // what kind of temperature fix is used - int my_set_temp; // which set temp I am simulating - double *set_temp; // static list of replica set temperatures - int *temp2world; // temp2world[i] = world simulating set temp i - int *world2temp; // world2temp[i] = temp simulated by world i - int *world2root; // world2root[i] = root proc of world i + int my_set_temp; // which set temp I am simulating + double *set_temp; // static list of replica set temperatures + int *temp2world; // temp2world[i] = world simulating set temp i + int *world2temp; // world2temp[i] = temp simulated by world i + int *world2root; // world2root[i] = root proc of world i void scale_velocities(int, int); void print_status(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MOFFF/angle_class2_p6.h b/src/USER-MOFFF/angle_class2_p6.h index d413305942..6e51905f87 100644 --- a/src/USER-MOFFF/angle_class2_p6.h +++ b/src/USER-MOFFF/angle_class2_p6.h @@ -37,15 +37,15 @@ class AngleClass2P6 : public Angle { double single(int, int, int, int); protected: - double *theta0,*k2,*k3,*k4,*k5,*k6; - double *bb_k,*bb_r1,*bb_r2; - double *ba_k1,*ba_k2,*ba_r1,*ba_r2; - int *setflag_a,*setflag_bb,*setflag_ba; + double *theta0, *k2, *k3, *k4, *k5, *k6; + double *bb_k, *bb_r1, *bb_r2; + double *ba_k1, *ba_k2, *ba_r1, *ba_r2; + int *setflag_a, *setflag_bb, *setflag_ba; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MOFFF/angle_cosine_buck6d.h b/src/USER-MOFFF/angle_cosine_buck6d.h index 4685240709..7b09cfaf5a 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.h +++ b/src/USER-MOFFF/angle_cosine_buck6d.h @@ -38,16 +38,16 @@ class AngleCosineBuck6d : public Angle { double single(int, int, int, int); protected: - double *k,*th0; - double *eps,*d0; - double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**cut_ljsq; - double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq,**offset; + double *k, *th0; + double *eps, *d0; + double **buck6d1, **buck6d2, **buck6d3, **buck6d4, **cut_ljsq; + double **c0, **c1, **c2, **c3, **c4, **c5, **rsmooth_sq, **offset; int *multiplicity; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MOFFF/improper_inversion_harmonic.h b/src/USER-MOFFF/improper_inversion_harmonic.h index f0544ccaca..86b5b9a59c 100644 --- a/src/USER-MOFFF/improper_inversion_harmonic.h +++ b/src/USER-MOFFF/improper_inversion_harmonic.h @@ -36,18 +36,16 @@ class ImproperInversionHarmonic : public Improper { protected: double *kw, *w0; - void invang(const int &i1,const int &i2,const int &i3,const int &i4, - const int &type,const int &evflag,const int &eflag, - const double &vb1x, const double &vb1y, const double &vb1z, - const double &rrvb1, const double &rr2vb1, - const double &vb2x, const double &vb2y, const double &vb2z, - const double &rrvb2, const double &rr2vb2, - const double &vb3x, const double &vb3y, const double &vb3z, - const double &rrvb3, const double &rr2vb3); + void invang(const int &i1, const int &i2, const int &i3, const int &i4, const int &type, + const int &evflag, const int &eflag, const double &vb1x, const double &vb1y, + const double &vb1z, const double &rrvb1, const double &rr2vb1, const double &vb2x, + const double &vb2y, const double &vb2z, const double &rrvb2, const double &rr2vb2, + const double &vb3x, const double &vb3y, const double &vb3z, const double &rrvb3, + const double &rr2vb3); void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h index 4222882a4e..251158a480 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h @@ -44,18 +44,18 @@ class PairBuck6dCoulGaussDSF : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; + double **cut_lj, **cut_ljsq; double **alpha_ij; - double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset; - double **f_shift_ij,**e_shift_ij; - double cut_coul,cut_coulsq; + double **buck6d1, **buck6d2, **buck6d3, **buck6d4, **offset; + double **f_shift_ij, **e_shift_ij; + double cut_coul, cut_coulsq; double vdwl_smooth; - double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq; + double **c0, **c1, **c2, **c3, **c4, **c5, **rsmooth_sq; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h index 87f0241108..93fb232af0 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h @@ -44,19 +44,19 @@ class PairBuck6dCoulGaussLong : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; + double **cut_lj, **cut_ljsq; double **alpha_ij; - double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset; + double **buck6d1, **buck6d2, **buck6d3, **buck6d4, **offset; double cut_coul, cut_coulsq; double vdwl_smooth, coul_smooth; - double c0_c,c1_c,c2_c,c3_c,c4_c,c5_c,rsmooth_sq_c; - double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq; + double c0_c, c1_c, c2_c, c3_c, c4_c, c5_c, rsmooth_sq_c; + double **c0, **c1, **c2, **c3, **c4, **c5, **rsmooth_sq; double g_ewald; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MOLFILE/dump_molfile.h b/src/USER-MOLFILE/dump_molfile.h index 220b334f25..ad09e96286 100644 --- a/src/USER-MOLFILE/dump_molfile.h +++ b/src/USER-MOLFILE/dump_molfile.h @@ -28,34 +28,34 @@ namespace LAMMPS_NS { class DumpMolfile : public Dump { public: - DumpMolfile(LAMMPS *, int, char**); + DumpMolfile(LAMMPS *, int, char **); virtual ~DumpMolfile(); virtual void write(); protected: - class MolfileInterface *mf; //< handles low-level I/O + class MolfileInterface *mf; //< handles low-level I/O // per-atom data float *coords, *vels, *masses, *charges, *radiuses; - int *types, *molids; + int *types, *molids; char **typenames; - int natoms,me,ntotal,ntypes; + int natoms, me, ntotal, ntypes; int need_structure; - int unwrap_flag; // 1 if writing unwrapped atom coords, 0 if not - int velocity_flag; // 1 if writing velocities, 0 if not - int topology_flag; // 1 if writing topology data, 0 if not - float cell[6]; // cell parameters: A, B, C, alpha, beta, gamma + int unwrap_flag; // 1 if writing unwrapped atom coords, 0 if not + int velocity_flag; // 1 if writing velocities, 0 if not + int topology_flag; // 1 if writing topology data, 0 if not + float cell[6]; // cell parameters: A, B, C, alpha, beta, gamma virtual void init_style(); virtual int modify_param(int, char **); - virtual void write_header(bigint) {}; + virtual void write_header(bigint){}; virtual void pack(tagint *); virtual void write_data(int, double *); virtual double memory_usage(); virtual void openfile(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-MOLFILE/molfile_interface.h b/src/USER-MOLFILE/molfile_interface.h index 8ac0f35bbf..18a43ebcdd 100644 --- a/src/USER-MOLFILE/molfile_interface.h +++ b/src/USER-MOLFILE/molfile_interface.h @@ -23,47 +23,56 @@ namespace LAMMPS_NS { // This class provides an abstract interface // to the VMD plugin library. -class MolfileInterface -{ +class MolfileInterface { public: // plugin modes. - enum {M_NONE=0, - M_READ = 1<<0, M_WRITE = 1<<1, - M_RSTRUCT = 1<<2, M_WSTRUCT = 1<<3, - M_RBONDS = 1<<4, M_WBONDS = 1<<5, - M_RANGLES = 1<<6, M_WANGLES = 1<<7, - M_RVOL = 1<<8, M_WVOL = 1<<9, - M_RVELS = 1<<10, M_WVELS = 1<<11, - M_LAST = 1<<12 }; + enum { + M_NONE = 0, + M_READ = 1 << 0, + M_WRITE = 1 << 1, + M_RSTRUCT = 1 << 2, + M_WSTRUCT = 1 << 3, + M_RBONDS = 1 << 4, + M_WBONDS = 1 << 5, + M_RANGLES = 1 << 6, + M_WANGLES = 1 << 7, + M_RVOL = 1 << 8, + M_WVOL = 1 << 9, + M_RVELS = 1 << 10, + M_WVELS = 1 << 11, + M_LAST = 1 << 12 + }; // plugin finder return values. - enum {E_NONE=0, //< nothing happened - E_DIR, //< path is not a directory or not readable - E_FILE, //< file not a DSO or not readable - E_SYMBOL, //< DSO is not a VMD plugin - E_TYPE, //< plugin is not of the correct type - E_ABI, //< plugin ABI does not match - E_MODE, //< plugin does not support desired mode - E_VERSION, //< plugin is not newer as the current one - E_MATCH, //< plugin matches - E_LAST //< last entry + enum { + E_NONE = 0, //< nothing happened + E_DIR, //< path is not a directory or not readable + E_FILE, //< file not a DSO or not readable + E_SYMBOL, //< DSO is not a VMD plugin + E_TYPE, //< plugin is not of the correct type + E_ABI, //< plugin ABI does not match + E_MODE, //< plugin does not support desired mode + E_VERSION, //< plugin is not newer as the current one + E_MATCH, //< plugin matches + E_LAST //< last entry }; // atom structure properties. deliberately not complete. - enum {P_NONE=0, //< no structure information available - P_NAME=1<<0, //< atom name, char[16] - P_TYPE=1<<1, //< atom type, char[16] - P_RESN=1<<2, //< residue name, char[ 8] - P_RESI=1<<3, //< residue index, int - P_SEGN=1<<4, //< segment name, char[ 8] - P_CHAI=1<<5, //< chain id, char[ 2] - P_OCCP=1<<6, //< occupancy, float - P_BFAC=1<<7, //< B factor, float - P_MASS=1<<8, //< atom mass, float - P_CHRG=1<<9, //< atom charge, float - P_RADS=1<<10, //< atom radius, float - P_ATMN=1<<11, //< atomic number, int - P_LAST=1<<12 //< last entry + enum { + P_NONE = 0, //< no structure information available + P_NAME = 1 << 0, //< atom name, char[16] + P_TYPE = 1 << 1, //< atom type, char[16] + P_RESN = 1 << 2, //< residue name, char[ 8] + P_RESI = 1 << 3, //< residue index, int + P_SEGN = 1 << 4, //< segment name, char[ 8] + P_CHAI = 1 << 5, //< chain id, char[ 2] + P_OCCP = 1 << 6, //< occupancy, float + P_BFAC = 1 << 7, //< B factor, float + P_MASS = 1 << 8, //< atom mass, float + P_CHRG = 1 << 9, //< atom charge, float + P_RADS = 1 << 10, //< atom radius, float + P_ATMN = 1 << 11, //< atomic number, int + P_LAST = 1 << 12 //< last entry }; MolfileInterface(const char *type, const int mode); @@ -71,9 +80,9 @@ class MolfileInterface // disallowed default methods private: - MolfileInterface() {}; - MolfileInterface(const MolfileInterface &) {}; - MolfileInterface &operator =(const MolfileInterface &) {return *this;}; + MolfileInterface(){}; + MolfileInterface(const MolfileInterface &){}; + MolfileInterface &operator=(const MolfileInterface &) { return *this; }; public: // search in the given directory path for a molfile plugin that @@ -106,9 +115,9 @@ class MolfileInterface // true if file stream is active. bool is_open() const { return (_ptr != 0); }; // true if file format requires or provides atom properties - bool has_props() const { return (_mode & (M_RSTRUCT|M_WSTRUCT)) != 0; }; + bool has_props() const { return (_mode & (M_RSTRUCT | M_WSTRUCT)) != 0; }; // true if file format can read or write velocities - bool has_vels() const { return (_mode & (M_RVELS|M_WVELS)) != 0; }; + bool has_vels() const { return (_mode & (M_RVELS | M_WVELS)) != 0; }; // return number of atoms in current file. -1 if closed/invalid; bool get_natoms() const { return _natoms; }; @@ -144,18 +153,18 @@ class MolfileInterface // internal data protected: - void *_plugin; // pointer to plugin struct - void *_dso; // handle to DSO - void *_ptr; // pointer to plugin data handle - void *_info; // pointer to atomic info data - char *_type; // canonical plugin name - char *_name; // plugin formatted name - int _natoms; // number of atoms - int _mode; // plugin mode of operation - int _caps; // plugin capabilities - int _props; // accumulated/available properties + void *_plugin; // pointer to plugin struct + void *_dso; // handle to DSO + void *_ptr; // pointer to plugin data handle + void *_info; // pointer to atomic info data + char *_type; // canonical plugin name + char *_name; // plugin formatted name + int _natoms; // number of atoms + int _mode; // plugin mode of operation + int _caps; // plugin capabilities + int _props; // accumulated/available properties }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-MOLFILE/reader_molfile.h b/src/USER-MOLFILE/reader_molfile.h index 76c5d402db..7d04955bc8 100644 --- a/src/USER-MOLFILE/reader_molfile.h +++ b/src/USER-MOLFILE/reader_molfile.h @@ -35,31 +35,31 @@ class ReaderMolfile : public Reader { virtual int read_time(bigint &); virtual void skip(); - virtual bigint read_header(double [3][3], int &, int &, int, int, int *, char **, - int, int, int &, int &, int &, int &); + virtual bigint read_header(double[3][3], int &, int &, int, int, int *, char **, int, int, int &, + int &, int &, int &); virtual void read_atoms(int, int, double **); virtual void open_file(const char *); virtual void close_file(); -private: - int *fieldindex; // mapping of input fields to dump + private: + int *fieldindex; // mapping of input fields to dump class MolfileInterface *mf; - float *coords; // pointer to temporary coordinate storage - float *vels; // pointer to temporary velocity storage - int *types; // pointer to temporary type info storage - float cell[6]; // box info (stored as, a, b, c, alpha, beta, gamma) - int natoms; // current number of atoms - int needvels; // 1 if velocities are required, otherwise 0 + float *coords; // pointer to temporary coordinate storage + float *vels; // pointer to temporary velocity storage + int *types; // pointer to temporary type info storage + float cell[6]; // box info (stored as, a, b, c, alpha, beta, gamma) + int natoms; // current number of atoms + int needvels; // 1 if velocities are required, otherwise 0 - bigint nstep; // current (time) step number - bigint nid; // current atom id. + bigint nstep; // current (time) step number + bigint nid; // current atom id. int me; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-NETCDF/dump_netcdf.h b/src/USER-NETCDF/dump_netcdf.h index 1e8bf697d6..310c88d5fa 100644 --- a/src/USER-NETCDF/dump_netcdf.h +++ b/src/USER-NETCDF/dump_netcdf.h @@ -31,7 +31,7 @@ DumpStyle(netcdf,DumpNetCDF); namespace LAMMPS_NS { const int NC_FIELD_NAME_MAX = 100; -const int DUMP_NC_MAX_DIMS = 100; +const int DUMP_NC_MAX_DIMS = 100; class DumpNetCDF : public DumpCustom { public: @@ -42,32 +42,32 @@ class DumpNetCDF : public DumpCustom { private: // per-atoms quantities (positions, velocities, etc.) struct nc_perat_t { - int dims; // number of dimensions - int field[DUMP_NC_MAX_DIMS]; // field indices corresponding to the dim. - char name[NC_FIELD_NAME_MAX]; // field name - int var; // NetCDF variable + int dims; // number of dimensions + int field[DUMP_NC_MAX_DIMS]; // field indices corresponding to the dim. + char name[NC_FIELD_NAME_MAX]; // field name + int var; // NetCDF variable - bool constant; // is this property per file (not per frame) - int ndumped; // number of enties written for this prop. + bool constant; // is this property per file (not per frame) + int ndumped; // number of enties written for this prop. }; - int framei; // current frame index - int blocki; // current block index - int ndata; // number of data blocks to expect + int framei; // current frame index + int blocki; // current block index + int ndata; // number of data blocks to expect - bigint ntotalgr; // # of atoms + bigint ntotalgr; // # of atoms - int n_perat; // # of netcdf per-atom properties - nc_perat_t *perat; // per-atom properties + int n_perat; // # of netcdf per-atom properties + nc_perat_t *perat; // per-atom properties - int *thermovar; // NetCDF variables for thermo output + int *thermovar; // NetCDF variables for thermo output - bool double_precision; // write everything as double precision - bool thermo; // write thermo output to netcdf file + bool double_precision; // write everything as double precision + bool thermo; // write thermo output to netcdf file - bigint n_buffer; // size of buffer - bigint *int_buffer; // buffer for passing data to netcdf - double *double_buffer; // buffer for passing data to netcdf + bigint n_buffer; // size of buffer + bigint *int_buffer; // buffer for passing data to netcdf + double *double_buffer; // buffer for passing data to netcdf int ncid; @@ -97,7 +97,7 @@ class DumpNetCDF : public DumpCustom { void ncerr(int, const char *, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.h b/src/USER-NETCDF/dump_netcdf_mpiio.h index 9e433b5133..eb1e12648f 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.h +++ b/src/USER-NETCDF/dump_netcdf_mpiio.h @@ -31,7 +31,7 @@ DumpStyle(netcdf/mpiio,DumpNetCDFMPIIO); namespace LAMMPS_NS { const int NC_MPIIO_FIELD_NAME_MAX = 100; -const int DUMP_NC_MPIIO_MAX_DIMS = 100; +const int DUMP_NC_MPIIO_MAX_DIMS = 100; class DumpNetCDFMPIIO : public DumpCustom { public: @@ -42,31 +42,31 @@ class DumpNetCDFMPIIO : public DumpCustom { private: // per-atoms quantities (positions, velocities, etc.) struct nc_perat_t { - int dims; // number of dimensions - int field[DUMP_NC_MPIIO_MAX_DIMS]; // field indices corresponding to the dim. - char name[NC_MPIIO_FIELD_NAME_MAX]; // field name - int var; // NetCDF variable + int dims; // number of dimensions + int field[DUMP_NC_MPIIO_MAX_DIMS]; // field indices corresponding to the dim. + char name[NC_MPIIO_FIELD_NAME_MAX]; // field name + int var; // NetCDF variable }; typedef void (DumpNetCDFMPIIO::*funcptr_t)(void *); - int framei; // current frame index - int blocki; // current block index - int ndata; // number of data blocks to expect + int framei; // current frame index + int blocki; // current block index + int ndata; // number of data blocks to expect - bigint ntotalgr; // # of atoms + bigint ntotalgr; // # of atoms - int n_perat; // # of netcdf per-atom properties - nc_perat_t *perat; // per-atom properties + int n_perat; // # of netcdf per-atom properties + nc_perat_t *perat; // per-atom properties - int *thermovar; // NetCDF variables for thermo output + int *thermovar; // NetCDF variables for thermo output - bool double_precision; // write everything as double precision - bool thermo; // write thermo output to netcdf file + bool double_precision; // write everything as double precision + bool thermo; // write thermo output to netcdf file - bigint n_buffer; // size of buffer - bigint *int_buffer; // buffer for passing data to netcdf - double *double_buffer; // buffer for passing data to netcdf + bigint n_buffer; // size of buffer + bigint *int_buffer; // buffer for passing data to netcdf + double *double_buffer; // buffer for passing data to netcdf int ncid; @@ -97,7 +97,7 @@ class DumpNetCDFMPIIO : public DumpCustom { void ncerr(int, const char *, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_charmm_omp.h b/src/USER-OMP/angle_charmm_omp.h index 13bd91fb76..e92e49fd2e 100644 --- a/src/USER-OMP/angle_charmm_omp.h +++ b/src/USER-OMP/angle_charmm_omp.h @@ -37,10 +37,10 @@ class AngleCharmmOMP : public AngleCharmm, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_class2_omp.h b/src/USER-OMP/angle_class2_omp.h index 90f99a8347..aa93a646ae 100644 --- a/src/USER-OMP/angle_class2_omp.h +++ b/src/USER-OMP/angle_class2_omp.h @@ -37,10 +37,10 @@ class AngleClass2OMP : public AngleClass2, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_cosine_delta_omp.h b/src/USER-OMP/angle_cosine_delta_omp.h index 88b9b38412..86bca4596e 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.h +++ b/src/USER-OMP/angle_cosine_delta_omp.h @@ -37,10 +37,10 @@ class AngleCosineDeltaOMP : public AngleCosineDelta, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_cosine_omp.h b/src/USER-OMP/angle_cosine_omp.h index ce1534812c..9550b6f362 100644 --- a/src/USER-OMP/angle_cosine_omp.h +++ b/src/USER-OMP/angle_cosine_omp.h @@ -37,10 +37,10 @@ class AngleCosineOMP : public AngleCosine, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_cosine_periodic_omp.h b/src/USER-OMP/angle_cosine_periodic_omp.h index 281440e840..6bd6cb2f58 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.h +++ b/src/USER-OMP/angle_cosine_periodic_omp.h @@ -37,10 +37,10 @@ class AngleCosinePeriodicOMP : public AngleCosinePeriodic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.h b/src/USER-OMP/angle_cosine_shift_exp_omp.h index 2aff66ae80..1c8ed89461 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.h +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.h @@ -37,10 +37,10 @@ class AngleCosineShiftExpOMP : public AngleCosineShiftExp, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_cosine_shift_omp.h b/src/USER-OMP/angle_cosine_shift_omp.h index 451ab35258..1a26a3bb45 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.h +++ b/src/USER-OMP/angle_cosine_shift_omp.h @@ -37,10 +37,10 @@ class AngleCosineShiftOMP : public AngleCosineShift, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_cosine_squared_omp.h b/src/USER-OMP/angle_cosine_squared_omp.h index f0463cabc4..7ed30831f5 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.h +++ b/src/USER-OMP/angle_cosine_squared_omp.h @@ -37,10 +37,10 @@ class AngleCosineSquaredOMP : public AngleCosineSquared, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_dipole_omp.h b/src/USER-OMP/angle_dipole_omp.h index ddb274c6fb..93b89064ca 100644 --- a/src/USER-OMP/angle_dipole_omp.h +++ b/src/USER-OMP/angle_dipole_omp.h @@ -36,11 +36,10 @@ class AngleDipoleOMP : public AngleDipole, public ThrOMP { virtual void compute(int, int); private: - template - void eval(int ifrom, int ito, ThrData * const thr); + template void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_fourier_omp.h b/src/USER-OMP/angle_fourier_omp.h index 1a94f39a41..2a8bca91f1 100644 --- a/src/USER-OMP/angle_fourier_omp.h +++ b/src/USER-OMP/angle_fourier_omp.h @@ -37,10 +37,10 @@ class AngleFourierOMP : public AngleFourier, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_fourier_simple_omp.h b/src/USER-OMP/angle_fourier_simple_omp.h index 5c86d71bde..5f39178604 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.h +++ b/src/USER-OMP/angle_fourier_simple_omp.h @@ -37,10 +37,10 @@ class AngleFourierSimpleOMP : public AngleFourierSimple, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_harmonic_omp.h b/src/USER-OMP/angle_harmonic_omp.h index be9acd56b4..cc3811e0df 100644 --- a/src/USER-OMP/angle_harmonic_omp.h +++ b/src/USER-OMP/angle_harmonic_omp.h @@ -37,10 +37,10 @@ class AngleHarmonicOMP : public AngleHarmonic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_quartic_omp.h b/src/USER-OMP/angle_quartic_omp.h index cc69bd2364..9ca2a2bfa3 100644 --- a/src/USER-OMP/angle_quartic_omp.h +++ b/src/USER-OMP/angle_quartic_omp.h @@ -37,10 +37,10 @@ class AngleQuarticOMP : public AngleQuartic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_sdk_omp.h b/src/USER-OMP/angle_sdk_omp.h index c9e10cec4a..99e30a8108 100644 --- a/src/USER-OMP/angle_sdk_omp.h +++ b/src/USER-OMP/angle_sdk_omp.h @@ -37,10 +37,10 @@ class AngleSDKOMP : public AngleSDK, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/angle_table_omp.h b/src/USER-OMP/angle_table_omp.h index 372e07c17e..2c5b9df1cd 100644 --- a/src/USER-OMP/angle_table_omp.h +++ b/src/USER-OMP/angle_table_omp.h @@ -37,10 +37,10 @@ class AngleTableOMP : public AngleTable, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_class2_omp.h b/src/USER-OMP/bond_class2_omp.h index 9d77525a03..cf39d113bb 100644 --- a/src/USER-OMP/bond_class2_omp.h +++ b/src/USER-OMP/bond_class2_omp.h @@ -37,10 +37,10 @@ class BondClass2OMP : public BondClass2, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_fene_expand_omp.h b/src/USER-OMP/bond_fene_expand_omp.h index 5588cdc9c1..fe7a5edf2a 100644 --- a/src/USER-OMP/bond_fene_expand_omp.h +++ b/src/USER-OMP/bond_fene_expand_omp.h @@ -37,10 +37,10 @@ class BondFENEExpandOMP : public BondFENEExpand, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_fene_omp.h b/src/USER-OMP/bond_fene_omp.h index 496b285a41..9714831ccc 100644 --- a/src/USER-OMP/bond_fene_omp.h +++ b/src/USER-OMP/bond_fene_omp.h @@ -37,10 +37,10 @@ class BondFENEOMP : public BondFENE, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_gromos_omp.h b/src/USER-OMP/bond_gromos_omp.h index acd9260bf2..99d26fde3f 100644 --- a/src/USER-OMP/bond_gromos_omp.h +++ b/src/USER-OMP/bond_gromos_omp.h @@ -37,10 +37,10 @@ class BondGromosOMP : public BondGromos, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_harmonic_omp.h b/src/USER-OMP/bond_harmonic_omp.h index 9015480f2e..9b18c18c5a 100644 --- a/src/USER-OMP/bond_harmonic_omp.h +++ b/src/USER-OMP/bond_harmonic_omp.h @@ -37,10 +37,10 @@ class BondHarmonicOMP : public BondHarmonic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.h b/src/USER-OMP/bond_harmonic_shift_cut_omp.h index 3905c4280b..4a461167ba 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.h +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.h @@ -37,10 +37,10 @@ class BondHarmonicShiftCutOMP : public BondHarmonicShiftCut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_harmonic_shift_omp.h b/src/USER-OMP/bond_harmonic_shift_omp.h index 341c8390e8..f3272cb73d 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.h +++ b/src/USER-OMP/bond_harmonic_shift_omp.h @@ -37,10 +37,10 @@ class BondHarmonicShiftOMP : public BondHarmonicShift, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_morse_omp.h b/src/USER-OMP/bond_morse_omp.h index e733a15280..a4eeeba78b 100644 --- a/src/USER-OMP/bond_morse_omp.h +++ b/src/USER-OMP/bond_morse_omp.h @@ -37,10 +37,10 @@ class BondMorseOMP : public BondMorse, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_nonlinear_omp.h b/src/USER-OMP/bond_nonlinear_omp.h index d41e7abf5c..e44abaf40f 100644 --- a/src/USER-OMP/bond_nonlinear_omp.h +++ b/src/USER-OMP/bond_nonlinear_omp.h @@ -37,10 +37,10 @@ class BondNonlinearOMP : public BondNonlinear, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_quartic_omp.h b/src/USER-OMP/bond_quartic_omp.h index 9840a0d8ac..6b97639c3d 100644 --- a/src/USER-OMP/bond_quartic_omp.h +++ b/src/USER-OMP/bond_quartic_omp.h @@ -37,10 +37,10 @@ class BondQuarticOMP : public BondQuartic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/bond_table_omp.h b/src/USER-OMP/bond_table_omp.h index f3716aa006..a0972d08cb 100644 --- a/src/USER-OMP/bond_table_omp.h +++ b/src/USER-OMP/bond_table_omp.h @@ -37,10 +37,10 @@ class BondTableOMP : public BondTable, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_charmm_omp.h b/src/USER-OMP/dihedral_charmm_omp.h index c9b2c47bc3..f2779d3d6b 100644 --- a/src/USER-OMP/dihedral_charmm_omp.h +++ b/src/USER-OMP/dihedral_charmm_omp.h @@ -37,10 +37,10 @@ class DihedralCharmmOMP : public DihedralCharmm, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_class2_omp.h b/src/USER-OMP/dihedral_class2_omp.h index 6252e531e3..78a5183a90 100644 --- a/src/USER-OMP/dihedral_class2_omp.h +++ b/src/USER-OMP/dihedral_class2_omp.h @@ -37,10 +37,10 @@ class DihedralClass2OMP : public DihedralClass2, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h b/src/USER-OMP/dihedral_cosine_shift_exp_omp.h index eba0dd1462..690f83e577 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h +++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.h @@ -37,10 +37,10 @@ class DihedralCosineShiftExpOMP : public DihedralCosineShiftExp, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_fourier_omp.h b/src/USER-OMP/dihedral_fourier_omp.h index 75211b9567..68e1f95eed 100644 --- a/src/USER-OMP/dihedral_fourier_omp.h +++ b/src/USER-OMP/dihedral_fourier_omp.h @@ -37,10 +37,10 @@ class DihedralFourierOMP : public DihedralFourier, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_harmonic_omp.h b/src/USER-OMP/dihedral_harmonic_omp.h index 5025effcf0..166b23a023 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.h +++ b/src/USER-OMP/dihedral_harmonic_omp.h @@ -37,10 +37,10 @@ class DihedralHarmonicOMP : public DihedralHarmonic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_helix_omp.h b/src/USER-OMP/dihedral_helix_omp.h index b356eba837..794388a989 100644 --- a/src/USER-OMP/dihedral_helix_omp.h +++ b/src/USER-OMP/dihedral_helix_omp.h @@ -37,10 +37,10 @@ class DihedralHelixOMP : public DihedralHelix, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.h b/src/USER-OMP/dihedral_multi_harmonic_omp.h index a172650e46..586c444930 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.h +++ b/src/USER-OMP/dihedral_multi_harmonic_omp.h @@ -37,10 +37,10 @@ class DihedralMultiHarmonicOMP : public DihedralMultiHarmonic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_nharmonic_omp.h b/src/USER-OMP/dihedral_nharmonic_omp.h index 6b9c90e308..74f3d1d436 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.h +++ b/src/USER-OMP/dihedral_nharmonic_omp.h @@ -37,10 +37,10 @@ class DihedralNHarmonicOMP : public DihedralNHarmonic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_opls_omp.h b/src/USER-OMP/dihedral_opls_omp.h index 70ae7c989e..87f57cb573 100644 --- a/src/USER-OMP/dihedral_opls_omp.h +++ b/src/USER-OMP/dihedral_opls_omp.h @@ -37,10 +37,10 @@ class DihedralOPLSOMP : public DihedralOPLS, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_quadratic_omp.h b/src/USER-OMP/dihedral_quadratic_omp.h index a62f009c1a..0bdcfc14e5 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.h +++ b/src/USER-OMP/dihedral_quadratic_omp.h @@ -37,10 +37,10 @@ class DihedralQuadraticOMP : public DihedralQuadratic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/dihedral_table_omp.h b/src/USER-OMP/dihedral_table_omp.h index fa60de1614..80a82226f9 100644 --- a/src/USER-OMP/dihedral_table_omp.h +++ b/src/USER-OMP/dihedral_table_omp.h @@ -37,10 +37,10 @@ class DihedralTableOMP : public DihedralTable, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/ewald_omp.h b/src/USER-OMP/ewald_omp.h index 40ae69435d..e5f97fdbff 100644 --- a/src/USER-OMP/ewald_omp.h +++ b/src/USER-OMP/ewald_omp.h @@ -25,10 +25,10 @@ KSpaceStyle(ewald/omp,EwaldOMP); namespace LAMMPS_NS { - class EwaldOMP : public Ewald, public ThrOMP { +class EwaldOMP : public Ewald, public ThrOMP { public: EwaldOMP(class LAMMPS *); - virtual ~EwaldOMP() { }; + virtual ~EwaldOMP(){}; virtual void allocate(); virtual void compute(int, int); @@ -37,7 +37,7 @@ namespace LAMMPS_NS { virtual void eik_dot_r_triclinic(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_gravity_omp.h b/src/USER-OMP/fix_gravity_omp.h index 08361588db..b9417ac24a 100644 --- a/src/USER-OMP/fix_gravity_omp.h +++ b/src/USER-OMP/fix_gravity_omp.h @@ -32,7 +32,7 @@ class FixGravityOMP : public FixGravity { virtual void post_force_respa(int, int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_neigh_history_omp.h b/src/USER-OMP/fix_neigh_history_omp.h index d50d85f524..6f6cf911c1 100644 --- a/src/USER-OMP/fix_neigh_history_omp.h +++ b/src/USER-OMP/fix_neigh_history_omp.h @@ -34,7 +34,7 @@ class FixNeighHistoryOMP : public FixNeighHistory { void post_neighbor(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_nh_asphere_omp.h b/src/USER-OMP/fix_nh_asphere_omp.h index 3a6b40f334..b0a8ffeaec 100644 --- a/src/USER-OMP/fix_nh_asphere_omp.h +++ b/src/USER-OMP/fix_nh_asphere_omp.h @@ -33,7 +33,7 @@ class FixNHAsphereOMP : public FixNHOMP { virtual void nh_v_temp(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-OMP/fix_nh_omp.h b/src/USER-OMP/fix_nh_omp.h index bc5c748111..867cdf37e1 100644 --- a/src/USER-OMP/fix_nh_omp.h +++ b/src/USER-OMP/fix_nh_omp.h @@ -20,8 +20,8 @@ namespace LAMMPS_NS { class FixNHOMP : public FixNH { public: - FixNHOMP(class LAMMPS *lmp, int narg, char **args) : FixNH(lmp,narg,args) {}; - virtual ~FixNHOMP() {}; + FixNHOMP(class LAMMPS *lmp, int narg, char **args) : FixNH(lmp, narg, args){}; + virtual ~FixNHOMP(){}; protected: virtual void remap(); @@ -31,7 +31,7 @@ class FixNHOMP : public FixNH { virtual void nve_x(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-OMP/fix_nh_sphere_omp.h b/src/USER-OMP/fix_nh_sphere_omp.h index f3f961e295..685ba6e201 100644 --- a/src/USER-OMP/fix_nh_sphere_omp.h +++ b/src/USER-OMP/fix_nh_sphere_omp.h @@ -29,7 +29,7 @@ class FixNHSphereOMP : public FixNHOMP { virtual void nh_v_temp(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-OMP/fix_nph_asphere_omp.h b/src/USER-OMP/fix_nph_asphere_omp.h index 8d7f3288fd..2203687a81 100644 --- a/src/USER-OMP/fix_nph_asphere_omp.h +++ b/src/USER-OMP/fix_nph_asphere_omp.h @@ -30,7 +30,7 @@ class FixNPHAsphereOMP : public FixNHAsphereOMP { virtual ~FixNPHAsphereOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_nph_omp.h b/src/USER-OMP/fix_nph_omp.h index a6542b9087..17fd772305 100644 --- a/src/USER-OMP/fix_nph_omp.h +++ b/src/USER-OMP/fix_nph_omp.h @@ -30,7 +30,7 @@ class FixNPHOMP : public FixNHOMP { ~FixNPHOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_nph_sphere_omp.h b/src/USER-OMP/fix_nph_sphere_omp.h index dc2018bc81..0877518d36 100644 --- a/src/USER-OMP/fix_nph_sphere_omp.h +++ b/src/USER-OMP/fix_nph_sphere_omp.h @@ -30,7 +30,7 @@ class FixNPHSphereOMP : public FixNHSphereOMP { virtual ~FixNPHSphereOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_npt_asphere_omp.h b/src/USER-OMP/fix_npt_asphere_omp.h index a6f922fe34..117604de8b 100644 --- a/src/USER-OMP/fix_npt_asphere_omp.h +++ b/src/USER-OMP/fix_npt_asphere_omp.h @@ -30,7 +30,7 @@ class FixNPTAsphereOMP : public FixNHAsphereOMP { virtual ~FixNPTAsphereOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_npt_omp.h b/src/USER-OMP/fix_npt_omp.h index eb2bb3feb7..ca8f63c727 100644 --- a/src/USER-OMP/fix_npt_omp.h +++ b/src/USER-OMP/fix_npt_omp.h @@ -30,7 +30,7 @@ class FixNPTOMP : public FixNHOMP { ~FixNPTOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_npt_sphere_omp.h b/src/USER-OMP/fix_npt_sphere_omp.h index 73e2a599db..e012b2d292 100644 --- a/src/USER-OMP/fix_npt_sphere_omp.h +++ b/src/USER-OMP/fix_npt_sphere_omp.h @@ -30,7 +30,7 @@ class FixNPTSphereOMP : public FixNHSphereOMP { virtual ~FixNPTSphereOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_nve_omp.h b/src/USER-OMP/fix_nve_omp.h index 9cf07ea0b1..d71afcedc0 100644 --- a/src/USER-OMP/fix_nve_omp.h +++ b/src/USER-OMP/fix_nve_omp.h @@ -32,7 +32,7 @@ class FixNVEOMP : public FixNVE { virtual void final_integrate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_nve_sphere_omp.h b/src/USER-OMP/fix_nve_sphere_omp.h index 590cd16466..2c7886cee8 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.h +++ b/src/USER-OMP/fix_nve_sphere_omp.h @@ -26,14 +26,13 @@ namespace LAMMPS_NS { class FixNVESphereOMP : public FixNVESphere { public: - FixNVESphereOMP(class LAMMPS *lmp, int narg, char **arg) : - FixNVESphere(lmp, narg, arg) {}; + FixNVESphereOMP(class LAMMPS *lmp, int narg, char **arg) : FixNVESphere(lmp, narg, arg){}; virtual void initial_integrate(int); virtual void final_integrate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_nvt_asphere_omp.h b/src/USER-OMP/fix_nvt_asphere_omp.h index d39b84583e..867ed7ae81 100644 --- a/src/USER-OMP/fix_nvt_asphere_omp.h +++ b/src/USER-OMP/fix_nvt_asphere_omp.h @@ -30,7 +30,7 @@ class FixNVTAsphereOMP : public FixNHAsphereOMP { virtual ~FixNVTAsphereOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_nvt_omp.h b/src/USER-OMP/fix_nvt_omp.h index 915a89adf8..50e34d58f6 100644 --- a/src/USER-OMP/fix_nvt_omp.h +++ b/src/USER-OMP/fix_nvt_omp.h @@ -30,7 +30,7 @@ class FixNVTOMP : public FixNHOMP { ~FixNVTOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_nvt_sllod_omp.h b/src/USER-OMP/fix_nvt_sllod_omp.h index 7828b64e71..b24c698c7a 100644 --- a/src/USER-OMP/fix_nvt_sllod_omp.h +++ b/src/USER-OMP/fix_nvt_sllod_omp.h @@ -36,7 +36,7 @@ class FixNVTSllodOMP : public FixNHOMP { virtual void nh_v_temp(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_nvt_sphere_omp.h b/src/USER-OMP/fix_nvt_sphere_omp.h index 0ef78bc942..f72084d934 100644 --- a/src/USER-OMP/fix_nvt_sphere_omp.h +++ b/src/USER-OMP/fix_nvt_sphere_omp.h @@ -30,7 +30,7 @@ class FixNVTSphereOMP : public FixNHSphereOMP { virtual ~FixNVTSphereOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_omp.h b/src/USER-OMP/fix_omp.h index 0db3497d41..1261415c15 100644 --- a/src/USER-OMP/fix_omp.h +++ b/src/USER-OMP/fix_omp.h @@ -22,7 +22,6 @@ FixStyle(OMP,FixOMP); #include "fix.h" - namespace LAMMPS_NS { class ThrData; @@ -40,43 +39,43 @@ class FixOMP : public Fix { virtual void min_setup(int flag) { setup(flag); } virtual void pre_force(int); - virtual void setup_pre_force(int vflag) { pre_force(vflag); } - virtual void min_setup_pre_force(int vflag) { pre_force(vflag); } - virtual void min_pre_force(int vflag) { pre_force(vflag); } - virtual void setup_pre_force_respa(int vflag,int) { pre_force(vflag); } - virtual void pre_force_respa(int vflag,int,int) { pre_force(vflag); } + virtual void setup_pre_force(int vflag) { pre_force(vflag); } + virtual void min_setup_pre_force(int vflag) { pre_force(vflag); } + virtual void min_pre_force(int vflag) { pre_force(vflag); } + virtual void setup_pre_force_respa(int vflag, int) { pre_force(vflag); } + virtual void pre_force_respa(int vflag, int, int) { pre_force(vflag); } virtual double memory_usage(); protected: ThrData **thr; - void *last_omp_style; // pointer to the style that needs - // to do the general force reduction - void *last_pair_hybrid; // pointer to the pair style that needs - // to call virial_fdot_compute() + void *last_omp_style; // pointer to the style that needs + // to do the general force reduction + void *last_pair_hybrid; // pointer to the pair style that needs + // to call virial_fdot_compute() // signal that an /omp style did the force reduction. needed by respa/omp - void did_reduce() { _reduced = true; } + void did_reduce() { _reduced = true; } public: - ThrData *get_thr(int tid) { return thr[tid]; } - int get_nthr() const { return _nthr; } + ThrData *get_thr(int tid) { return thr[tid]; } + int get_nthr() const { return _nthr; } bool get_neighbor() const { return _neighbor; } - bool get_mixed() const { return _mixed; } - bool get_reduced() const { return _reduced; } + bool get_mixed() const { return _mixed; } + bool get_reduced() const { return _reduced; } private: - int _nthr; // number of currently active ThrData objects - bool _neighbor; // en/disable threads for neighbor list construction - bool _mixed; // whether to prefer mixed precision compute kernels - bool _reduced; // whether forces have been reduced for this step - bool _pair_compute_flag; // whether pair_compute is called - bool _kspace_compute_flag; // whether kspace_compute is called + int _nthr; // number of currently active ThrData objects + bool _neighbor; // en/disable threads for neighbor list construction + bool _mixed; // whether to prefer mixed precision compute kernels + bool _reduced; // whether forces have been reduced for this step + bool _pair_compute_flag; // whether pair_compute is called + bool _kspace_compute_flag; // whether kspace_compute is called void set_neighbor_omp(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_peri_neigh_omp.h b/src/USER-OMP/fix_peri_neigh_omp.h index 179ce7280b..badb546e19 100644 --- a/src/USER-OMP/fix_peri_neigh_omp.h +++ b/src/USER-OMP/fix_peri_neigh_omp.h @@ -27,12 +27,11 @@ namespace LAMMPS_NS { class FixPeriNeighOMP : public FixPeriNeigh { public: - FixPeriNeighOMP(class LAMMPS *lmp, int narg, char **argv) : - FixPeriNeigh(lmp,narg,argv) {}; + FixPeriNeighOMP(class LAMMPS *lmp, int narg, char **argv) : FixPeriNeigh(lmp, narg, argv){}; virtual void init(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_qeq_comb_omp.h b/src/USER-OMP/fix_qeq_comb_omp.h index f9dd6297a0..d27f0ea506 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.h +++ b/src/USER-OMP/fix_qeq_comb_omp.h @@ -26,7 +26,7 @@ class FixQEQCombOMP : public FixQEQComb { virtual void post_force(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_qeq_reax_omp.h b/src/USER-OMP/fix_qeq_reax_omp.h index e4084fc9a9..1cc8dc9811 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.h +++ b/src/USER-OMP/fix_qeq_reax_omp.h @@ -40,27 +40,27 @@ class FixQEqReaxOMP : public FixQEqReax { int do_aspc; int aspc_order, aspc_order_max; double aspc_omega; - double * aspc_b; + double *aspc_b; virtual void allocate_storage(); virtual void deallocate_storage(); virtual void init_matvec(); virtual void compute_H(); - virtual int CG(double*,double*); - virtual void sparse_matvec(sparse_matrix*,double*,double*); + virtual int CG(double *, double *); + virtual void sparse_matvec(sparse_matrix *, double *, double *); virtual void calculate_Q(); - virtual void vector_sum(double*,double,double*,double,double*,int); - virtual void vector_add(double*, double, double*,int); + virtual void vector_sum(double *, double, double *, double, double *, int); + virtual void vector_add(double *, double, double *, int); // dual CG support - virtual int dual_CG(double*,double*,double*,double*); - virtual void dual_sparse_matvec(sparse_matrix*,double*,double*,double*); - virtual void dual_sparse_matvec(sparse_matrix*,double*,double*); + virtual int dual_CG(double *, double *, double *, double *); + virtual void dual_sparse_matvec(sparse_matrix *, double *, double *, double *); + virtual void dual_sparse_matvec(sparse_matrix *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_rigid_nh_omp.h b/src/USER-OMP/fix_rigid_nh_omp.h index ceebccf620..54e3c47d09 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.h +++ b/src/USER-OMP/fix_rigid_nh_omp.h @@ -20,8 +20,7 @@ namespace LAMMPS_NS { class FixRigidNHOMP : public FixRigidNH { public: - FixRigidNHOMP(class LAMMPS *lmp, int narg, char **args) - : FixRigidNH(lmp,narg,args) {} + FixRigidNHOMP(class LAMMPS *lmp, int narg, char **args) : FixRigidNH(lmp, narg, args) {} virtual ~FixRigidNHOMP() {} virtual void initial_integrate(int); @@ -31,11 +30,11 @@ class FixRigidNHOMP : public FixRigidNH { protected: virtual void compute_forces_and_torques(); - private: // copied from FixRigidOMP + private: // copied from FixRigidOMP template void set_xv_thr(); template void set_v_thr(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-OMP/fix_rigid_nph_omp.h b/src/USER-OMP/fix_rigid_nph_omp.h index 345c5697e1..3311a4fe3a 100644 --- a/src/USER-OMP/fix_rigid_nph_omp.h +++ b/src/USER-OMP/fix_rigid_nph_omp.h @@ -30,8 +30,7 @@ class FixRigidNPHOMP : public FixRigidNHOMP { ~FixRigidNPHOMP() {} }; - -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_rigid_npt_omp.h b/src/USER-OMP/fix_rigid_npt_omp.h index 7f10ea1ab4..cc49583b77 100644 --- a/src/USER-OMP/fix_rigid_npt_omp.h +++ b/src/USER-OMP/fix_rigid_npt_omp.h @@ -30,8 +30,7 @@ class FixRigidNPTOMP : public FixRigidNHOMP { ~FixRigidNPTOMP() {} }; - -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_rigid_nve_omp.h b/src/USER-OMP/fix_rigid_nve_omp.h index 4cc85f589e..a781fbe0e0 100644 --- a/src/USER-OMP/fix_rigid_nve_omp.h +++ b/src/USER-OMP/fix_rigid_nve_omp.h @@ -30,7 +30,7 @@ class FixRigidNVEOMP : public FixRigidNHOMP { ~FixRigidNVEOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_rigid_nvt_omp.h b/src/USER-OMP/fix_rigid_nvt_omp.h index 69408fa2ff..67a79eb7e0 100644 --- a/src/USER-OMP/fix_rigid_nvt_omp.h +++ b/src/USER-OMP/fix_rigid_nvt_omp.h @@ -30,7 +30,7 @@ class FixRigidNVTOMP : public FixRigidNHOMP { ~FixRigidNVTOMP() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_rigid_omp.h b/src/USER-OMP/fix_rigid_omp.h index 82686e89b8..664b25d8f5 100644 --- a/src/USER-OMP/fix_rigid_omp.h +++ b/src/USER-OMP/fix_rigid_omp.h @@ -26,8 +26,7 @@ namespace LAMMPS_NS { class FixRigidOMP : public FixRigid { public: - FixRigidOMP(class LAMMPS *lmp, int narg, char **args) - : FixRigid(lmp,narg,args) {} + FixRigidOMP(class LAMMPS *lmp, int narg, char **args) : FixRigid(lmp, narg, args) {} ~FixRigidOMP() {} virtual void initial_integrate(int); @@ -41,7 +40,7 @@ class FixRigidOMP : public FixRigid { template void set_v_thr(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/fix_rigid_small_omp.h b/src/USER-OMP/fix_rigid_small_omp.h index 5cf3ff08af..44bad2cf35 100644 --- a/src/USER-OMP/fix_rigid_small_omp.h +++ b/src/USER-OMP/fix_rigid_small_omp.h @@ -26,9 +26,8 @@ namespace LAMMPS_NS { class FixRigidSmallOMP : public FixRigidSmall { public: - FixRigidSmallOMP(class LAMMPS *lmp, int narg, char **args) - : FixRigidSmall(lmp,narg,args) {}; - virtual ~FixRigidSmallOMP() {}; + FixRigidSmallOMP(class LAMMPS *lmp, int narg, char **args) : FixRigidSmall(lmp, narg, args){}; + virtual ~FixRigidSmallOMP(){}; virtual void initial_integrate(int); virtual void final_integrate(); @@ -41,7 +40,7 @@ class FixRigidSmallOMP : public FixRigidSmall { template void set_v_thr(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/improper_class2_omp.h b/src/USER-OMP/improper_class2_omp.h index 93be028b36..b00bf943bd 100644 --- a/src/USER-OMP/improper_class2_omp.h +++ b/src/USER-OMP/improper_class2_omp.h @@ -37,14 +37,13 @@ class ImproperClass2OMP : public ImproperClass2, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); template - void angleangle_thr(int, int, ThrData * const thr); - + void angleangle_thr(int, int, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/improper_cossq_omp.h b/src/USER-OMP/improper_cossq_omp.h index e537dfdff9..5c7a3605ae 100644 --- a/src/USER-OMP/improper_cossq_omp.h +++ b/src/USER-OMP/improper_cossq_omp.h @@ -37,10 +37,10 @@ class ImproperCossqOMP : public ImproperCossq, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/improper_cvff_omp.h b/src/USER-OMP/improper_cvff_omp.h index 1a405ebdb9..bce6802959 100644 --- a/src/USER-OMP/improper_cvff_omp.h +++ b/src/USER-OMP/improper_cvff_omp.h @@ -37,10 +37,10 @@ class ImproperCvffOMP : public ImproperCvff, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/improper_fourier_omp.h b/src/USER-OMP/improper_fourier_omp.h index fb8ace888b..284b0d44b1 100644 --- a/src/USER-OMP/improper_fourier_omp.h +++ b/src/USER-OMP/improper_fourier_omp.h @@ -37,17 +37,15 @@ class ImproperFourierOMP : public ImproperFourier, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); template - void add1_thr(const int,const int,const int,const int,const int, - const double &, const double &, const double &, - const double &, const double &, const double &, - const double &, const double &, const double &, - ThrData * const thr); + void add1_thr(const int, const int, const int, const int, const int, const double &, + const double &, const double &, const double &, const double &, const double &, + const double &, const double &, const double &, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/improper_harmonic_omp.h b/src/USER-OMP/improper_harmonic_omp.h index 96497fced8..f5f7345376 100644 --- a/src/USER-OMP/improper_harmonic_omp.h +++ b/src/USER-OMP/improper_harmonic_omp.h @@ -37,10 +37,10 @@ class ImproperHarmonicOMP : public ImproperHarmonic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/improper_ring_omp.h b/src/USER-OMP/improper_ring_omp.h index 9e15c7bd04..aa6fd78cda 100644 --- a/src/USER-OMP/improper_ring_omp.h +++ b/src/USER-OMP/improper_ring_omp.h @@ -37,10 +37,10 @@ class ImproperRingOMP : public ImproperRing, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/improper_umbrella_omp.h b/src/USER-OMP/improper_umbrella_omp.h index 0cf6a570c4..abece64e7d 100644 --- a/src/USER-OMP/improper_umbrella_omp.h +++ b/src/USER-OMP/improper_umbrella_omp.h @@ -37,10 +37,10 @@ class ImproperUmbrellaOMP : public ImproperUmbrella, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/msm_cg_omp.h b/src/USER-OMP/msm_cg_omp.h index 884dbea7fb..17682e3806 100644 --- a/src/USER-OMP/msm_cg_omp.h +++ b/src/USER-OMP/msm_cg_omp.h @@ -44,7 +44,7 @@ class MSMCGOMP : public MSMOMP { virtual void fieldforce_peratom(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/msm_omp.h b/src/USER-OMP/msm_omp.h index 200eba3144..983258625b 100644 --- a/src/USER-OMP/msm_omp.h +++ b/src/USER-OMP/msm_omp.h @@ -25,22 +25,21 @@ KSpaceStyle(msm/omp,MSMOMP); namespace LAMMPS_NS { - class MSMOMP : public MSM, public ThrOMP { +class MSMOMP : public MSM, public ThrOMP { public: MSMOMP(class LAMMPS *); - virtual ~MSMOMP () {}; + virtual ~MSMOMP(){}; protected: virtual void direct(int); - virtual void compute(int,int); + virtual void compute(int, int); private: template void direct_eval(int); template void direct_peratom(int); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.h b/src/USER-OMP/npair_full_bin_atomonly_omp.h index 981e922821..a5b51f5e9c 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.h +++ b/src/USER-OMP/npair_full_bin_atomonly_omp.h @@ -34,7 +34,7 @@ class NPairFullBinAtomonlyOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.h b/src/USER-OMP/npair_full_bin_ghost_omp.h index 925ce2a080..fa0a56f0c4 100644 --- a/src/USER-OMP/npair_full_bin_ghost_omp.h +++ b/src/USER-OMP/npair_full_bin_ghost_omp.h @@ -34,7 +34,7 @@ class NPairFullBinGhostOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_full_bin_omp.h b/src/USER-OMP/npair_full_bin_omp.h index a9d98233d2..631449a6f5 100644 --- a/src/USER-OMP/npair_full_bin_omp.h +++ b/src/USER-OMP/npair_full_bin_omp.h @@ -34,7 +34,7 @@ class NPairFullBinOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_full_multi_old_omp.cpp b/src/USER-OMP/npair_full_multi_old_omp.cpp index 46890f6438..459d1f38a8 100644 --- a/src/USER-OMP/npair_full_multi_old_omp.cpp +++ b/src/USER-OMP/npair_full_multi_old_omp.cpp @@ -11,16 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "npair_full_multi_old_omp.h" -#include "npair_omp.h" -#include "neigh_list.h" #include "atom.h" #include "atom_vec.h" -#include "molecule.h" #include "domain.h" -#include "my_page.h" #include "error.h" +#include "molecule.h" +#include "my_page.h" +#include "neigh_list.h" +#include "npair_omp.h" +#include "omp_compat.h" using namespace LAMMPS_NS; @@ -46,11 +46,11 @@ void NPairFullMultiOldOmp::build(NeighList *list) #endif NPAIR_OMP_SETUP(nlocal); - int i,j,k,n,itype,jtype,ibin,which,ns,imol,iatom; + int i, j, k, n, itype, jtype, ibin, which, ns, imol, iatom; tagint tagprev; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; - int *neighptr,*s; - double *cutsq,*distsq; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq; + int *neighptr, *s; + double *cutsq, *distsq; // loop over each atom, storing neighbors @@ -99,32 +99,35 @@ void NPairFullMultiOldOmp::build(NeighList *list) cutsq = cutneighsq[itype]; ns = nstencil_multi_old[itype]; for (k = 0; k < ns; k++) { - for (j = binhead[ibin+s[k]]; j >= 0; j = bins[j]) { + for (j = binhead[ibin + s[k]]; j >= 0; j = bins[j]) { jtype = type[j]; if (cutsq[jtype] < distsq[k]) continue; if (i == j) continue; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + if (exclude && exclusion(i, j, itype, jtype, mask, molecule)) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq <= cutneighsq[itype][jtype]) { if (molecular != Atom::ATOMIC) { if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >=0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) + which = find_special(special[i], nspecial[i], tag[j]); + else if (imol >= 0) + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], + tag[j] - tagprev); + else + which = 0; + if (which == 0) neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; + else if (domain->minimum_image_check(delx, dely, delz)) + neighptr[n++] = j; + else if (which > 0) + neighptr[n++] = j ^ (which << SBBITS); + } else + neighptr[n++] = j; } } } @@ -133,8 +136,7 @@ void NPairFullMultiOldOmp::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); - if (ipage.status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } NPAIR_OMP_CLOSE; list->inum = nlocal; diff --git a/src/USER-OMP/npair_full_multi_old_omp.h b/src/USER-OMP/npair_full_multi_old_omp.h index f9adb7c793..964e2d98bb 100644 --- a/src/USER-OMP/npair_full_multi_old_omp.h +++ b/src/USER-OMP/npair_full_multi_old_omp.h @@ -34,7 +34,7 @@ class NPairFullMultiOldOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_full_multi_omp.h b/src/USER-OMP/npair_full_multi_omp.h index cd50d0bb66..954742fb03 100644 --- a/src/USER-OMP/npair_full_multi_omp.h +++ b/src/USER-OMP/npair_full_multi_omp.h @@ -34,7 +34,7 @@ class NPairFullMultiOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.h b/src/USER-OMP/npair_full_nsq_ghost_omp.h index 39967e8b53..991bd64d13 100644 --- a/src/USER-OMP/npair_full_nsq_ghost_omp.h +++ b/src/USER-OMP/npair_full_nsq_ghost_omp.h @@ -34,7 +34,7 @@ class NPairFullNsqGhostOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_full_nsq_omp.h b/src/USER-OMP/npair_full_nsq_omp.h index ba9a010cac..70794f8cf1 100644 --- a/src/USER-OMP/npair_full_nsq_omp.h +++ b/src/USER-OMP/npair_full_nsq_omp.h @@ -34,7 +34,7 @@ class NPairFullNsqOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h index 443ea50631..b55a8a7d69 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h +++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h @@ -33,7 +33,7 @@ class NPairHalfBinAtomonlyNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h index a16e9eb66b..33b88d6363 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h +++ b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h @@ -34,7 +34,7 @@ class NPairHalfBinNewtoffGhostOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.h b/src/USER-OMP/npair_half_bin_newtoff_omp.h index af13a6f707..1b2574d44e 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_bin_newtoff_omp.h @@ -33,7 +33,7 @@ class NPairHalfBinNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_bin_newton_omp.h b/src/USER-OMP/npair_half_bin_newton_omp.h index 3bff54b8b1..ae0e64ccc7 100644 --- a/src/USER-OMP/npair_half_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_bin_newton_omp.h @@ -33,7 +33,7 @@ class NPairHalfBinNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_bin_newton_tri_omp.h index ab38f4dbdd..fb4b8f9d5f 100644 --- a/src/USER-OMP/npair_half_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_bin_newton_tri_omp.h @@ -33,7 +33,7 @@ class NPairHalfBinNewtonTriOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.h b/src/USER-OMP/npair_half_multi_newtoff_omp.h index c204021591..45dca6d346 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.h +++ b/src/USER-OMP/npair_half_multi_newtoff_omp.h @@ -33,7 +33,7 @@ class NPairHalfMultiNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_multi_newton_omp.h b/src/USER-OMP/npair_half_multi_newton_omp.h index f025c62cfe..023d18bc35 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.h +++ b/src/USER-OMP/npair_half_multi_newton_omp.h @@ -33,7 +33,7 @@ class NPairHalfMultiNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.h b/src/USER-OMP/npair_half_multi_newton_tri_omp.h index ba55b89dad..78f19727b5 100644 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_multi_newton_tri_omp.h @@ -33,7 +33,7 @@ class NPairHalfMultiNewtonTriOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_multi_old_newtoff_omp.h b/src/USER-OMP/npair_half_multi_old_newtoff_omp.h index e25abb8941..865f409c41 100644 --- a/src/USER-OMP/npair_half_multi_old_newtoff_omp.h +++ b/src/USER-OMP/npair_half_multi_old_newtoff_omp.h @@ -33,7 +33,7 @@ class NPairHalfMultiOldNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_multi_old_newton_omp.h b/src/USER-OMP/npair_half_multi_old_newton_omp.h index 54a5f14837..0848b945ac 100644 --- a/src/USER-OMP/npair_half_multi_old_newton_omp.h +++ b/src/USER-OMP/npair_half_multi_old_newton_omp.h @@ -33,7 +33,7 @@ class NPairHalfMultiOldNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h index b1f791e32b..17eaedd8a3 100644 --- a/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h @@ -33,7 +33,7 @@ class NPairHalfMultiOldNewtonTriOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h index d1cb273fd1..d6053fedd7 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h +++ b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h @@ -34,7 +34,7 @@ class NPairHalfNsqNewtoffGhostOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_nsq_newtoff_omp.h index bcdc5c1898..a82a4603d8 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_nsq_newtoff_omp.h @@ -33,7 +33,7 @@ class NPairHalfNsqNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_nsq_newton_omp.h b/src/USER-OMP/npair_half_nsq_newton_omp.h index 683213fd76..fd1dbc2c3c 100644 --- a/src/USER-OMP/npair_half_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_nsq_newton_omp.h @@ -33,7 +33,7 @@ class NPairHalfNsqNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h index 71032e911d..2169523c94 100644 --- a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h @@ -34,7 +34,7 @@ class NPairHalfRespaBinNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.h b/src/USER-OMP/npair_half_respa_bin_newton_omp.h index 4d87f83f07..683fb01cf7 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newton_omp.h @@ -33,7 +33,7 @@ class NPairHalfRespaBinNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h index 98ca0dc862..50fa507dea 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h @@ -33,7 +33,7 @@ class NPairHalfRespaBinNewtonTriOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h index 77490ea79e..d3d77dc8a3 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h @@ -34,7 +34,7 @@ class NPairHalfRespaNsqNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.h b/src/USER-OMP/npair_half_respa_nsq_newton_omp.h index e70bde361b..8973e54324 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_respa_nsq_newton_omp.h @@ -34,7 +34,7 @@ class NPairHalfRespaNsqNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.h b/src/USER-OMP/npair_half_size_bin_newtoff_omp.h index 9a72f813f9..be286d94b3 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.h @@ -34,7 +34,7 @@ class NPairHalfSizeBinNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.h b/src/USER-OMP/npair_half_size_bin_newton_omp.h index 154b4e9482..8ce2051bd2 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.h @@ -33,7 +33,7 @@ class NPairHalfSizeBinNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h index 020352b3f9..e0e49274a3 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h @@ -33,7 +33,7 @@ class NPairHalfSizeBinNewtonTriOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h b/src/USER-OMP/npair_half_size_multi_newtoff_omp.h index 56da12805f..224b4ade07 100644 --- a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newtoff_omp.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.h b/src/USER-OMP/npair_half_size_multi_newton_omp.h index 957d7c55ae..52561019d2 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newton_omp.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h index f6d8814b57..ab48831cbf 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiNewtonTriOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h index 5f84c6b378..7e122f27a7 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h @@ -34,7 +34,7 @@ class NPairHalfSizeMultiOldNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_multi_old_newton_omp.h b/src/USER-OMP/npair_half_size_multi_old_newton_omp.h index 75f9533c7e..de0ff6d71d 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newton_omp.h +++ b/src/USER-OMP/npair_half_size_multi_old_newton_omp.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiOldNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h b/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h index b133dcdbdc..e8d29b23f0 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiOldNewtonTriOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h index 39354224e9..8ddaf740d0 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h @@ -34,7 +34,7 @@ class NPairHalfSizeNsqNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.h b/src/USER-OMP/npair_half_size_nsq_newton_omp.h index 86ed07edcc..9949db34a4 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.h @@ -34,7 +34,7 @@ class NPairHalfSizeNsqNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.h b/src/USER-OMP/npair_halffull_newtoff_omp.h index 0a1f2bb93a..7c7b745734 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.h +++ b/src/USER-OMP/npair_halffull_newtoff_omp.h @@ -39,7 +39,7 @@ class NPairHalffullNewtoffOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_halffull_newton_omp.h b/src/USER-OMP/npair_halffull_newton_omp.h index 271f9ae38a..12b80f3f83 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.h +++ b/src/USER-OMP/npair_halffull_newton_omp.h @@ -39,7 +39,7 @@ class NPairHalffullNewtonOmp : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/npair_omp.h b/src/USER-OMP/npair_omp.h index bfcda382ed..f045c2bbc3 100644 --- a/src/USER-OMP/npair_omp.h +++ b/src/USER-OMP/npair_omp.h @@ -19,10 +19,10 @@ #endif #include "comm.h" -#include "modify.h" -#include "timer.h" #include "fix_omp.h" +#include "modify.h" #include "thr_data.h" +#include "timer.h" namespace LAMMPS_NS { @@ -30,39 +30,38 @@ namespace LAMMPS_NS { #if defined(_OPENMP) // get access to number of threads and per-thread data structures via FixOMP -#define NPAIR_OMP_INIT \ - const int nthreads = comm->nthreads; \ +#define NPAIR_OMP_INIT \ + const int nthreads = comm->nthreads; \ const int ifix = modify->find_fix("package_omp") // get thread id and then assign each thread a fixed chunk of atoms -#define NPAIR_OMP_SETUP(num) \ - { \ - const int tid = omp_get_thread_num(); \ - const int idelta = 1 + num/nthreads; \ - const int ifrom = tid*idelta; \ - const int ito = ((ifrom + idelta) > num) \ - ? num : (ifrom+idelta); \ - FixOMP *fix = static_cast(modify->fix[ifix]); \ - ThrData *thr = fix->get_thr(tid); \ +#define NPAIR_OMP_SETUP(num) \ + { \ + const int tid = omp_get_thread_num(); \ + const int idelta = 1 + num / nthreads; \ + const int ifrom = tid * idelta; \ + const int ito = ((ifrom + idelta) > num) ? num : (ifrom + idelta); \ + FixOMP *fix = static_cast(modify->fix[ifix]); \ + ThrData *thr = fix->get_thr(tid); \ thr->timer(Timer::START); -#define NPAIR_OMP_CLOSE \ - thr->timer(Timer::NEIGH); \ - } +#define NPAIR_OMP_CLOSE \ + thr->timer(Timer::NEIGH); \ + } #else /* !defined(_OPENMP) */ #define NPAIR_OMP_INIT -#define NPAIR_OMP_SETUP(num) \ - const int tid = 0; \ - const int ifrom = 0; \ +#define NPAIR_OMP_SETUP(num) \ + const int tid = 0; \ + const int ifrom = 0; \ const int ito = num #define NPAIR_OMP_CLOSE #endif -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-OMP/pair_adp_omp.h b/src/USER-OMP/pair_adp_omp.h index c598579736..4efcbb1140 100644 --- a/src/USER-OMP/pair_adp_omp.h +++ b/src/USER-OMP/pair_adp_omp.h @@ -39,10 +39,10 @@ class PairADPOMP : public PairADP, public ThrOMP { private: template - void eval(int iifrom, int iito, ThrData * const thr); + void eval(int iifrom, int iito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_agni_omp.h b/src/USER-OMP/pair_agni_omp.h index cfcb8a4a30..58d3b35a7e 100644 --- a/src/USER-OMP/pair_agni_omp.h +++ b/src/USER-OMP/pair_agni_omp.h @@ -39,10 +39,10 @@ class PairAGNIOMP : public PairAGNI, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_airebo_morse_omp.h b/src/USER-OMP/pair_airebo_morse_omp.h index 261bbb7721..9cd51fc13f 100644 --- a/src/USER-OMP/pair_airebo_morse_omp.h +++ b/src/USER-OMP/pair_airebo_morse_omp.h @@ -30,7 +30,7 @@ class PairAIREBOMorseOMP : public PairAIREBOOMP { virtual void settings(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_airebo_omp.h b/src/USER-OMP/pair_airebo_omp.h index 2589ff4e23..fa9ca2045d 100644 --- a/src/USER-OMP/pair_airebo_omp.h +++ b/src/USER-OMP/pair_airebo_omp.h @@ -33,22 +33,20 @@ class PairAIREBOOMP : public PairAIREBO, public ThrOMP { virtual double memory_usage(); protected: - double bondorder_thr(int i, int j, double rij[3], double rijmag, - double VA, int vflag_atom, ThrData * const thr); - double bondorderLJ_thr(int i, int j, double rij[3], double rijmag, - double VA, double rij0[3], double rijmag0, - int vflag_atom, ThrData * const thr); + double bondorder_thr(int i, int j, double rij[3], double rijmag, double VA, int vflag_atom, + ThrData *const thr); + double bondorderLJ_thr(int i, int j, double rij[3], double rijmag, double VA, double rij0[3], + double rijmag0, int vflag_atom, ThrData *const thr); - void FREBO_thr(int ifrom, int ito, int evflag, int eflag, - int vflag_atom, double *pv0, ThrData * const thr); - void FLJ_thr(int ifrom, int ito, int evflag, int eflag, - int vflag_atom, double *pv1, ThrData * const thr); - void TORSION_thr(int ifrom, int ito, int evflag, int eflag, - double *pv2, ThrData * const thr); + void FREBO_thr(int ifrom, int ito, int evflag, int eflag, int vflag_atom, double *pv0, + ThrData *const thr); + void FLJ_thr(int ifrom, int ito, int evflag, int eflag, int vflag_atom, double *pv1, + ThrData *const thr); + void TORSION_thr(int ifrom, int ito, int evflag, int eflag, double *pv2, ThrData *const thr); void REBO_neigh_thr(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_beck_omp.h b/src/USER-OMP/pair_beck_omp.h index 707435808e..5c8ba7c0ed 100644 --- a/src/USER-OMP/pair_beck_omp.h +++ b/src/USER-OMP/pair_beck_omp.h @@ -39,10 +39,10 @@ class PairBeckOMP : public PairBeck, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_born_coul_long_omp.h b/src/USER-OMP/pair_born_coul_long_omp.h index cc0f5a97d1..ea21f67d27 100644 --- a/src/USER-OMP/pair_born_coul_long_omp.h +++ b/src/USER-OMP/pair_born_coul_long_omp.h @@ -39,10 +39,10 @@ class PairBornCoulLongOMP : public PairBornCoulLong, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_born_coul_msm_omp.h b/src/USER-OMP/pair_born_coul_msm_omp.h index 1525ee40a1..856e2ee6d9 100644 --- a/src/USER-OMP/pair_born_coul_msm_omp.h +++ b/src/USER-OMP/pair_born_coul_msm_omp.h @@ -39,10 +39,10 @@ class PairBornCoulMSMOMP : public PairBornCoulMSM, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.h b/src/USER-OMP/pair_born_coul_wolf_omp.h index 2bdda5e12d..3996a88d2e 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.h +++ b/src/USER-OMP/pair_born_coul_wolf_omp.h @@ -39,10 +39,10 @@ class PairBornCoulWolfOMP : public PairBornCoulWolf, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_born_omp.h b/src/USER-OMP/pair_born_omp.h index 4e625ebd34..dd5f1eda20 100644 --- a/src/USER-OMP/pair_born_omp.h +++ b/src/USER-OMP/pair_born_omp.h @@ -39,10 +39,10 @@ class PairBornOMP : public PairBorn, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_brownian_omp.h b/src/USER-OMP/pair_brownian_omp.h index 20de5bb1cd..62d85207b2 100644 --- a/src/USER-OMP/pair_brownian_omp.h +++ b/src/USER-OMP/pair_brownian_omp.h @@ -44,10 +44,10 @@ class PairBrownianOMP : public PairBrownian, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_brownian_poly_omp.h b/src/USER-OMP/pair_brownian_poly_omp.h index a6997b08f3..af2900da63 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.h +++ b/src/USER-OMP/pair_brownian_poly_omp.h @@ -43,11 +43,10 @@ class PairBrownianPolyOMP : public PairBrownianPoly, public ThrOMP { int nthreads; private: - template - void eval(int ifrom, int ito, ThrData * const thr); + template void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_buck_coul_cut_omp.h b/src/USER-OMP/pair_buck_coul_cut_omp.h index e9eb7cc12b..8f4bb18874 100644 --- a/src/USER-OMP/pair_buck_coul_cut_omp.h +++ b/src/USER-OMP/pair_buck_coul_cut_omp.h @@ -39,10 +39,10 @@ class PairBuckCoulCutOMP : public PairBuckCoulCut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_buck_coul_long_omp.h b/src/USER-OMP/pair_buck_coul_long_omp.h index 6edee897d0..f345e62351 100644 --- a/src/USER-OMP/pair_buck_coul_long_omp.h +++ b/src/USER-OMP/pair_buck_coul_long_omp.h @@ -39,10 +39,10 @@ class PairBuckCoulLongOMP : public PairBuckCoulLong, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.h b/src/USER-OMP/pair_buck_coul_msm_omp.h index bfa63c889e..52b2c429d9 100644 --- a/src/USER-OMP/pair_buck_coul_msm_omp.h +++ b/src/USER-OMP/pair_buck_coul_msm_omp.h @@ -39,10 +39,10 @@ class PairBuckCoulMSMOMP : public PairBuckCoulMSM, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.h b/src/USER-OMP/pair_buck_long_coul_long_omp.h index 28735acf77..9d97d8a67f 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.h +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.h @@ -36,22 +36,19 @@ class PairBuckLongCoulLongOMP : public PairBuckLongCoulLong, public ThrOMP { virtual void compute_outer(int, int); private: - template - void eval(int, int, ThrData * const); - - template - void eval_outer(int, int, ThrData * const); + template + void eval(int, int, ThrData *const); + template + void eval_outer(int, int, ThrData *const); void eval_inner(int, int, ThrData *const); void eval_middle(int, int, ThrData *const); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_buck_omp.h b/src/USER-OMP/pair_buck_omp.h index 16af721772..984a8424aa 100644 --- a/src/USER-OMP/pair_buck_omp.h +++ b/src/USER-OMP/pair_buck_omp.h @@ -39,10 +39,10 @@ class PairBuckOMP : public PairBuck, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_colloid_omp.h b/src/USER-OMP/pair_colloid_omp.h index 17f21692e8..68ab98b595 100644 --- a/src/USER-OMP/pair_colloid_omp.h +++ b/src/USER-OMP/pair_colloid_omp.h @@ -39,10 +39,10 @@ class PairColloidOMP : public PairColloid, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_comb_omp.h b/src/USER-OMP/pair_comb_omp.h index 36a89bc9c7..e161c672c9 100644 --- a/src/USER-OMP/pair_comb_omp.h +++ b/src/USER-OMP/pair_comb_omp.h @@ -36,12 +36,12 @@ class PairCombOMP : public PairComb, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); void Short_neigh_thr(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_coul_cut_global_omp.h b/src/USER-OMP/pair_coul_cut_global_omp.h index 53183d814c..70f4835725 100644 --- a/src/USER-OMP/pair_coul_cut_global_omp.h +++ b/src/USER-OMP/pair_coul_cut_global_omp.h @@ -31,7 +31,7 @@ class PairCoulCutGlobalOMP : public PairCoulCutOMP { void *extract(const char *, int &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_coul_cut_omp.h b/src/USER-OMP/pair_coul_cut_omp.h index 821c961358..533227a469 100644 --- a/src/USER-OMP/pair_coul_cut_omp.h +++ b/src/USER-OMP/pair_coul_cut_omp.h @@ -39,10 +39,10 @@ class PairCoulCutOMP : public PairCoulCut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.h b/src/USER-OMP/pair_coul_cut_soft_omp.h index d8710c7992..5149ef7787 100644 --- a/src/USER-OMP/pair_coul_cut_soft_omp.h +++ b/src/USER-OMP/pair_coul_cut_soft_omp.h @@ -39,10 +39,10 @@ class PairCoulCutSoftOMP : public PairCoulCutSoft, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_coul_debye_omp.h b/src/USER-OMP/pair_coul_debye_omp.h index ce09e80a31..fffc64fb02 100644 --- a/src/USER-OMP/pair_coul_debye_omp.h +++ b/src/USER-OMP/pair_coul_debye_omp.h @@ -39,10 +39,10 @@ class PairCoulDebyeOMP : public PairCoulDebye, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_coul_diel_omp.h b/src/USER-OMP/pair_coul_diel_omp.h index cc09db2540..8204e5646d 100644 --- a/src/USER-OMP/pair_coul_diel_omp.h +++ b/src/USER-OMP/pair_coul_diel_omp.h @@ -39,10 +39,10 @@ class PairCoulDielOMP : public PairCoulDiel, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_coul_dsf_omp.h b/src/USER-OMP/pair_coul_dsf_omp.h index 90b6651e96..776a86a743 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.h +++ b/src/USER-OMP/pair_coul_dsf_omp.h @@ -39,10 +39,10 @@ class PairCoulDSFOMP : public PairCoulDSF, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_coul_long_omp.h b/src/USER-OMP/pair_coul_long_omp.h index fec18d9976..719aef6548 100644 --- a/src/USER-OMP/pair_coul_long_omp.h +++ b/src/USER-OMP/pair_coul_long_omp.h @@ -39,10 +39,10 @@ class PairCoulLongOMP : public PairCoulLong, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_coul_long_soft_omp.h b/src/USER-OMP/pair_coul_long_soft_omp.h index b4e9e49f94..c37c277416 100644 --- a/src/USER-OMP/pair_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_coul_long_soft_omp.h @@ -39,10 +39,10 @@ class PairCoulLongSoftOMP : public PairCoulLongSoft, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_coul_msm_omp.h b/src/USER-OMP/pair_coul_msm_omp.h index 9a665e30db..a540651015 100644 --- a/src/USER-OMP/pair_coul_msm_omp.h +++ b/src/USER-OMP/pair_coul_msm_omp.h @@ -39,10 +39,10 @@ class PairCoulMSMOMP : public PairCoulMSM, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_coul_wolf_omp.h b/src/USER-OMP/pair_coul_wolf_omp.h index 90a7aaf808..99659707af 100644 --- a/src/USER-OMP/pair_coul_wolf_omp.h +++ b/src/USER-OMP/pair_coul_wolf_omp.h @@ -39,10 +39,10 @@ class PairCoulWolfOMP : public PairCoulWolf, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_dpd_omp.h b/src/USER-OMP/pair_dpd_omp.h index b630de2e20..fa4747875b 100644 --- a/src/USER-OMP/pair_dpd_omp.h +++ b/src/USER-OMP/pair_dpd_omp.h @@ -44,10 +44,10 @@ class PairDPDOMP : public PairDPD, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_dpd_tstat_omp.h b/src/USER-OMP/pair_dpd_tstat_omp.h index ef1082cdfc..f4a9aa67cc 100644 --- a/src/USER-OMP/pair_dpd_tstat_omp.h +++ b/src/USER-OMP/pair_dpd_tstat_omp.h @@ -44,10 +44,10 @@ class PairDPDTstatOMP : public PairDPDTstat, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_eam_alloy_omp.h b/src/USER-OMP/pair_eam_alloy_omp.h index a3e94f88aa..cede16d0a2 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.h +++ b/src/USER-OMP/pair_eam_alloy_omp.h @@ -37,7 +37,7 @@ class PairEAMAlloyOMP : virtual public PairEAMOMP { void file2array(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_eam_fs_omp.h b/src/USER-OMP/pair_eam_fs_omp.h index c170b95782..515a097f4a 100644 --- a/src/USER-OMP/pair_eam_fs_omp.h +++ b/src/USER-OMP/pair_eam_fs_omp.h @@ -37,7 +37,7 @@ class PairEAMFSOMP : virtual public PairEAMOMP { void file2array(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_eam_omp.h b/src/USER-OMP/pair_eam_omp.h index 188a82bd37..470f44bfd6 100644 --- a/src/USER-OMP/pair_eam_omp.h +++ b/src/USER-OMP/pair_eam_omp.h @@ -39,10 +39,10 @@ class PairEAMOMP : public PairEAM, public ThrOMP { private: template - void eval(int iifrom, int iito, ThrData * const thr); + void eval(int iifrom, int iito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_edip_omp.h b/src/USER-OMP/pair_edip_omp.h index 32276d9932..c4ff9a7407 100644 --- a/src/USER-OMP/pair_edip_omp.h +++ b/src/USER-OMP/pair_edip_omp.h @@ -34,10 +34,10 @@ class PairEDIPOMP : public PairEDIP, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_eim_omp.h b/src/USER-OMP/pair_eim_omp.h index 5d52229dfc..2d65259300 100644 --- a/src/USER-OMP/pair_eim_omp.h +++ b/src/USER-OMP/pair_eim_omp.h @@ -39,10 +39,10 @@ class PairEIMOMP : public PairEIM, public ThrOMP { private: template - void eval(int iifrom, int iito, ThrData * const thr); + void eval(int iifrom, int iito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_gauss_cut_omp.h b/src/USER-OMP/pair_gauss_cut_omp.h index 789856965d..ae42821614 100644 --- a/src/USER-OMP/pair_gauss_cut_omp.h +++ b/src/USER-OMP/pair_gauss_cut_omp.h @@ -39,10 +39,10 @@ class PairGaussCutOMP : public PairGaussCut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_gauss_omp.h b/src/USER-OMP/pair_gauss_omp.h index eb29666e21..51fc7c760a 100644 --- a/src/USER-OMP/pair_gauss_omp.h +++ b/src/USER-OMP/pair_gauss_omp.h @@ -39,10 +39,10 @@ class PairGaussOMP : public PairGauss, public ThrOMP { private: template - double eval(int ifrom, int ito, ThrData * const thr); + double eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_gayberne_omp.h b/src/USER-OMP/pair_gayberne_omp.h index ed21ca6a3f..eb4ecd95cb 100644 --- a/src/USER-OMP/pair_gayberne_omp.h +++ b/src/USER-OMP/pair_gayberne_omp.h @@ -39,10 +39,10 @@ class PairGayBerneOMP : public PairGayBerne, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.h b/src/USER-OMP/pair_gran_hertz_history_omp.h index d73346a527..c5f2a79b3e 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.h +++ b/src/USER-OMP/pair_gran_hertz_history_omp.h @@ -39,10 +39,10 @@ class PairGranHertzHistoryOMP : public PairGranHertzHistory, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.h b/src/USER-OMP/pair_gran_hooke_history_omp.h index 075e0f95ff..e98c898db7 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.h +++ b/src/USER-OMP/pair_gran_hooke_history_omp.h @@ -39,10 +39,10 @@ class PairGranHookeHistoryOMP : public PairGranHookeHistory, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_gran_hooke_omp.h b/src/USER-OMP/pair_gran_hooke_omp.h index 689d31d6df..8fb8e98fa5 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.h +++ b/src/USER-OMP/pair_gran_hooke_omp.h @@ -38,11 +38,10 @@ class PairGranHookeOMP : public PairGranHooke, public ThrOMP { virtual double memory_usage(); private: - template - void eval(int ifrom, int ito, ThrData * const thr); + template void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h b/src/USER-OMP/pair_hbond_dreiding_lj_omp.h index 2bb54bb90b..c3ac0393ea 100644 --- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h +++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.h @@ -43,10 +43,10 @@ class PairHbondDreidingLJOMP : public PairHbondDreidingLJ, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h b/src/USER-OMP/pair_hbond_dreiding_morse_omp.h index aa6dbebcb9..b604da7d65 100644 --- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h +++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.h @@ -43,10 +43,10 @@ class PairHbondDreidingMorseOMP : public PairHbondDreidingMorse, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj96_cut_omp.h b/src/USER-OMP/pair_lj96_cut_omp.h index 8860637dee..719f4b78e5 100644 --- a/src/USER-OMP/pair_lj96_cut_omp.h +++ b/src/USER-OMP/pair_lj96_cut_omp.h @@ -39,10 +39,10 @@ class PairLJ96CutOMP : public PairLJ96Cut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h index 99bf3c895d..ea2e179914 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h @@ -39,10 +39,10 @@ class PairLJCharmmCoulCharmmImplicitOMP : public PairLJCharmmCoulCharmmImplicit, private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h index b18668ee3c..7665242a53 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h @@ -39,10 +39,10 @@ class PairLJCharmmCoulCharmmOMP : public PairLJCharmmCoulCharmm, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h b/src/USER-OMP/pair_lj_charmm_coul_long_omp.h index 55c4de1540..cd84ba6c90 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_long_omp.h @@ -39,10 +39,10 @@ class PairLJCharmmCoulLongOMP : public PairLJCharmmCoulLong, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h index e800633847..49972cd5dd 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h @@ -39,10 +39,10 @@ class PairLJCharmmCoulLongSoftOMP : public PairLJCharmmCoulLongSoft, public ThrO private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h index 49a441dd48..c637d55049 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h @@ -39,10 +39,10 @@ class PairLJCharmmCoulMSMOMP : public PairLJCharmmCoulMSM, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h b/src/USER-OMP/pair_lj_class2_coul_cut_omp.h index 105a1a9159..d8e5c0216e 100644 --- a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h +++ b/src/USER-OMP/pair_lj_class2_coul_cut_omp.h @@ -39,10 +39,10 @@ class PairLJClass2CoulCutOMP : public PairLJClass2CoulCut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.h b/src/USER-OMP/pair_lj_class2_coul_long_omp.h index 69680d82b3..1147e2a774 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.h @@ -39,10 +39,10 @@ class PairLJClass2CoulLongOMP : public PairLJClass2CoulLong, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_class2_omp.h b/src/USER-OMP/pair_lj_class2_omp.h index ba48721824..93c0b241cb 100644 --- a/src/USER-OMP/pair_lj_class2_omp.h +++ b/src/USER-OMP/pair_lj_class2_omp.h @@ -39,10 +39,10 @@ class PairLJClass2OMP : public PairLJClass2, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cubic_omp.h b/src/USER-OMP/pair_lj_cubic_omp.h index 1344fd9ce9..7962310c9e 100644 --- a/src/USER-OMP/pair_lj_cubic_omp.h +++ b/src/USER-OMP/pair_lj_cubic_omp.h @@ -39,10 +39,10 @@ class PairLJCubicOMP : public PairLJCubic, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h b/src/USER-OMP/pair_lj_cut_coul_cut_omp.h index 3935e5b1ce..dcf2131b14 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_cut_omp.h @@ -39,10 +39,10 @@ class PairLJCutCoulCutOMP : public PairLJCutCoulCut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h index 24a3951a50..b5f348340e 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h @@ -39,10 +39,10 @@ class PairLJCutCoulCutSoftOMP : public PairLJCutCoulCutSoft, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h b/src/USER-OMP/pair_lj_cut_coul_debye_omp.h index e4c9fd3ee5..ee88242a38 100644 --- a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_debye_omp.h @@ -39,10 +39,10 @@ class PairLJCutCoulDebyeOMP : public PairLJCutCoulDebye, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h index e67ab7d844..609b93a8f3 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h @@ -39,10 +39,10 @@ class PairLJCutCoulDSFOMP : public PairLJCutCoulDSF, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_omp.h index e79835c5f4..d9fb58fc33 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_long_omp.h @@ -39,10 +39,10 @@ class PairLJCutCoulLongOMP : public PairLJCutCoulLong, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h index f18b29d161..a906b51025 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h @@ -39,10 +39,10 @@ class PairLJCutCoulLongSoftOMP : public PairLJCutCoulLongSoft, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h index 2fd86e2085..ac955159d5 100644 --- a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h @@ -39,10 +39,10 @@ class PairLJCutCoulMSMOMP : public PairLJCutCoulMSM, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h index e01e0569af..d299e88086 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h @@ -39,10 +39,10 @@ class PairLJCutCoulWolfOMP : public PairLJCutCoulWolf, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h index 8b5cb4f4e2..03aeaf2133 100644 --- a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h @@ -39,10 +39,10 @@ class PairLJCutDipoleCutOMP : public PairLJCutDipoleCut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_omp.h b/src/USER-OMP/pair_lj_cut_omp.h index dc0dcd51f5..be4a2a01bf 100644 --- a/src/USER-OMP/pair_lj_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_omp.h @@ -39,10 +39,10 @@ class PairLJCutOMP : public PairLJCut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.h b/src/USER-OMP/pair_lj_cut_soft_omp.h index 9a37f988cd..58ebb8d391 100644 --- a/src/USER-OMP/pair_lj_cut_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_soft_omp.h @@ -39,10 +39,10 @@ class PairLJCutSoftOMP : public PairLJCutSoft, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.h b/src/USER-OMP/pair_lj_cut_thole_long_omp.h index 73a8e87db0..ac33c4b230 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.h @@ -33,10 +33,10 @@ class PairLJCutTholeLongOMP : public PairLJCutTholeLong, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h index b2f262662a..3eed7aba9a 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h @@ -42,12 +42,11 @@ class PairLJCutTIP4PCutOMP : public PairLJCutTIP4PCut, public ThrOMP { dbl3_t *newsite_thr; int3_t *hneigh_thr; - template < int, int, int > void eval(int, int, ThrData *const); - void compute_newsite_thr(const dbl3_t &, const dbl3_t &, - const dbl3_t &, dbl3_t &) const; + template void eval(int, int, ThrData *const); + void compute_newsite_thr(const dbl3_t &, const dbl3_t &, const dbl3_t &, dbl3_t &) const; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h index bbaf131423..0bd925f185 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h @@ -42,12 +42,11 @@ class PairLJCutTIP4PLongOMP : public PairLJCutTIP4PLong, public ThrOMP { dbl3_t *newsite_thr; int3_t *hneigh_thr; - template < int, int, int, int > void eval(int, int, ThrData *const); - void compute_newsite_thr(const dbl3_t &, const dbl3_t &, - const dbl3_t &, dbl3_t &) const; + template void eval(int, int, ThrData *const); + void compute_newsite_thr(const dbl3_t &, const dbl3_t &, const dbl3_t &, dbl3_t &) const; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h index 4170c58a4d..2b65d522f0 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h @@ -42,12 +42,11 @@ class PairLJCutTIP4PLongSoftOMP : public PairLJCutTIP4PLongSoft, public ThrOMP { dbl3_t *newsite_thr; int3_t *hneigh_thr; - template < int, int, int > void eval(int, int, ThrData *const); - void compute_newsite_thr(const dbl3_t &, const dbl3_t &, - const dbl3_t &, dbl3_t &) const; + template void eval(int, int, ThrData *const); + void compute_newsite_thr(const dbl3_t &, const dbl3_t &, const dbl3_t &, dbl3_t &) const; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_expand_omp.h b/src/USER-OMP/pair_lj_expand_omp.h index 351b019eec..e7a3428145 100644 --- a/src/USER-OMP/pair_lj_expand_omp.h +++ b/src/USER-OMP/pair_lj_expand_omp.h @@ -39,10 +39,10 @@ class PairLJExpandOMP : public PairLJExpand, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h index 8167d62e0b..2d336c59fe 100644 --- a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h +++ b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h @@ -39,10 +39,10 @@ class PairLJGromacsCoulGromacsOMP : public PairLJGromacsCoulGromacs, public ThrO private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_gromacs_omp.h b/src/USER-OMP/pair_lj_gromacs_omp.h index 63adddaaf7..4db931b93e 100644 --- a/src/USER-OMP/pair_lj_gromacs_omp.h +++ b/src/USER-OMP/pair_lj_gromacs_omp.h @@ -39,10 +39,10 @@ class PairLJGromacsOMP : public PairLJGromacs, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.h b/src/USER-OMP/pair_lj_long_coul_long_omp.h index 93500b8d44..e2499b2774 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.h @@ -41,25 +41,19 @@ class PairLJLongCoulLongOMP : public PairLJLongCoulLong, public ThrOMP { virtual double memory_usage(); private: - template - void eval(int, int, ThrData * const); - - template - void eval_outer(int, int, ThrData * const); + template + void eval(int, int, ThrData *const); + template + void eval_outer(int, int, ThrData *const); void eval_inner(int, int, ThrData *const); void eval_middle(int, int, ThrData *const); - - - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h b/src/USER-OMP/pair_lj_long_tip4p_long_omp.h index d7dc05faef..513d96deac 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.h @@ -45,28 +45,21 @@ class PairLJLongTIP4PLongOMP : public PairLJLongTIP4PLong, public ThrOMP { dbl3_t *newsite_thr; int3_t *hneigh_thr; - template - void eval(int, int, ThrData * const); - - template - void eval_outer(int, int, ThrData * const); + template + void eval(int, int, ThrData *const); + template + void eval_outer(int, int, ThrData *const); void eval_inner(int, int, ThrData *const); void eval_middle(int, int, ThrData *const); - void compute_newsite_thr(const dbl3_t &, const dbl3_t &, - const dbl3_t &, dbl3_t &) const; - - - + void compute_newsite_thr(const dbl3_t &, const dbl3_t &, const dbl3_t &, dbl3_t &) const; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_relres_omp.h b/src/USER-OMP/pair_lj_relres_omp.h index 29ed84207f..9727fe518a 100644 --- a/src/USER-OMP/pair_lj_relres_omp.h +++ b/src/USER-OMP/pair_lj_relres_omp.h @@ -39,10 +39,10 @@ class PairLJRelResOMP : public PairLJRelRes, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h b/src/USER-OMP/pair_lj_sdk_coul_long_omp.h index 3e58d0ecd5..0ada1d3903 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_sdk_coul_long_omp.h @@ -39,10 +39,10 @@ class PairLJSDKCoulLongOMP : public PairLJSDKCoulLong, public ThrOMP { private: template - void eval_thr(int ifrom, int ito, ThrData * const thr); + void eval_thr(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h index 710b72a172..ac8d6950d7 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h @@ -39,10 +39,10 @@ class PairLJSDKCoulMSMOMP : public PairLJSDKCoulMSM, public ThrOMP { private: template - void eval_msm_thr(int ifrom, int ito, ThrData * const thr); + void eval_msm_thr(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_sdk_omp.h b/src/USER-OMP/pair_lj_sdk_omp.h index 81d6406d5f..e756f6088e 100644 --- a/src/USER-OMP/pair_lj_sdk_omp.h +++ b/src/USER-OMP/pair_lj_sdk_omp.h @@ -39,10 +39,10 @@ class PairLJSDKOMP : public PairLJSDK, public ThrOMP { private: template - void eval_thr(int ifrom, int ito, ThrData * const thr); + void eval_thr(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h index 6bd48f014c..5e7435870c 100644 --- a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h +++ b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h @@ -39,10 +39,10 @@ class PairLJSFDipoleSFOMP : public PairLJSFDipoleSF, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.h b/src/USER-OMP/pair_lj_smooth_linear_omp.h index fab5c8ea0b..b6eba3d3ce 100644 --- a/src/USER-OMP/pair_lj_smooth_linear_omp.h +++ b/src/USER-OMP/pair_lj_smooth_linear_omp.h @@ -40,10 +40,10 @@ class PairLJSmoothLinearOMP : public PairLJSmoothLinear, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lj_smooth_omp.h b/src/USER-OMP/pair_lj_smooth_omp.h index 1263d2a00d..2d065b3808 100644 --- a/src/USER-OMP/pair_lj_smooth_omp.h +++ b/src/USER-OMP/pair_lj_smooth_omp.h @@ -39,10 +39,10 @@ class PairLJSmoothOMP : public PairLJSmooth, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lubricate_omp.h b/src/USER-OMP/pair_lubricate_omp.h index 958e8bcce4..36242f2d47 100644 --- a/src/USER-OMP/pair_lubricate_omp.h +++ b/src/USER-OMP/pair_lubricate_omp.h @@ -40,10 +40,10 @@ class PairLubricateOMP : public PairLubricate, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_lubricate_poly_omp.h b/src/USER-OMP/pair_lubricate_poly_omp.h index b364b4b71a..2adcea4e8a 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.h +++ b/src/USER-OMP/pair_lubricate_poly_omp.h @@ -40,10 +40,10 @@ class PairLubricatePolyOMP : public PairLubricatePoly, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_meam_spline_omp.h b/src/USER-OMP/pair_meam_spline_omp.h index cb81e99966..be5a80a594 100644 --- a/src/USER-OMP/pair_meam_spline_omp.h +++ b/src/USER-OMP/pair_meam_spline_omp.h @@ -38,11 +38,10 @@ class PairMEAMSplineOMP : public PairMEAMSpline, public ThrOMP { virtual double memory_usage(); private: - template - void eval(int iifrom, int iito, ThrData * const thr); + template void eval(int iifrom, int iito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_morse_omp.h b/src/USER-OMP/pair_morse_omp.h index e62e8a9fd7..46bd231a51 100644 --- a/src/USER-OMP/pair_morse_omp.h +++ b/src/USER-OMP/pair_morse_omp.h @@ -39,10 +39,10 @@ class PairMorseOMP : public PairMorse, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.h b/src/USER-OMP/pair_morse_smooth_linear_omp.h index 4f036f91e1..9a9b49c022 100644 --- a/src/USER-OMP/pair_morse_smooth_linear_omp.h +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.h @@ -34,10 +34,10 @@ class PairMorseSmoothLinearOMP : public PairMorseSmoothLinear, public ThrOMP { private: template - void eval( int ifrom, int ito, ThrData * const thr ); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h b/src/USER-OMP/pair_nm_cut_coul_cut_omp.h index de13527d86..5fc1852dcd 100644 --- a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h +++ b/src/USER-OMP/pair_nm_cut_coul_cut_omp.h @@ -39,10 +39,10 @@ class PairNMCutCoulCutOMP : public PairNMCutCoulCut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.h b/src/USER-OMP/pair_nm_cut_coul_long_omp.h index 8af07145b8..7627000787 100644 --- a/src/USER-OMP/pair_nm_cut_coul_long_omp.h +++ b/src/USER-OMP/pair_nm_cut_coul_long_omp.h @@ -39,10 +39,10 @@ class PairNMCutCoulLongOMP : public PairNMCutCoulLong, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_nm_cut_omp.h b/src/USER-OMP/pair_nm_cut_omp.h index d2bc25470d..04facb8bfe 100644 --- a/src/USER-OMP/pair_nm_cut_omp.h +++ b/src/USER-OMP/pair_nm_cut_omp.h @@ -39,10 +39,10 @@ class PairNMCutOMP : public PairNMCut, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_peri_lps_omp.h b/src/USER-OMP/pair_peri_lps_omp.h index 412c743140..72dee63a6e 100644 --- a/src/USER-OMP/pair_peri_lps_omp.h +++ b/src/USER-OMP/pair_peri_lps_omp.h @@ -40,13 +40,12 @@ class PairPeriLPSOMP : public PairPeriLPS, public ThrOMP { protected: void compute_dilatation_thr(int ifrom, int ito); - private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_peri_pmb_omp.h b/src/USER-OMP/pair_peri_pmb_omp.h index ac79224fc1..7e1d8fa7cf 100644 --- a/src/USER-OMP/pair_peri_pmb_omp.h +++ b/src/USER-OMP/pair_peri_pmb_omp.h @@ -39,10 +39,10 @@ class PairPeriPMBOMP : public PairPeriPMB, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_reaxc_omp.h b/src/USER-OMP/pair_reaxc_omp.h index b23d2c7d7b..eacfd0e33e 100644 --- a/src/USER-OMP/pair_reaxc_omp.h +++ b/src/USER-OMP/pair_reaxc_omp.h @@ -32,47 +32,47 @@ class PairReaxCOMP : public PairReaxC, public ThrOMP { virtual void compute(int, int); virtual void init_style(); - inline FixOMP *getFixOMP() { - return fix; - }; + inline FixOMP *getFixOMP() { return fix; }; - inline void ev_setup_thr_proxy(int eflagparm, int vflagparm, int nallparm, - double *eatomparm, double **vatomparm, - double **cvatomparm, ThrData *thrparm) { - ev_setup_thr(eflagparm, vflagparm, nallparm, eatomparm, vatomparm, - cvatomparm, thrparm); + inline void ev_setup_thr_proxy(int eflagparm, int vflagparm, int nallparm, double *eatomparm, + double **vatomparm, double **cvatomparm, ThrData *thrparm) + { + ev_setup_thr(eflagparm, vflagparm, nallparm, eatomparm, vatomparm, cvatomparm, thrparm); }; // reduce per thread data as needed - inline void reduce_thr_proxy(void * const styleparm, const int eflagparm, - const int vflagparm, ThrData * const thrparm) { + inline void reduce_thr_proxy(void *const styleparm, const int eflagparm, const int vflagparm, + ThrData *const thrparm) + { reduce_thr(styleparm, eflagparm, vflagparm, thrparm); } - inline void ev_tally_thr_proxy(Pair * const pairparm, const int iparm, const int jparm, + inline void ev_tally_thr_proxy(Pair *const pairparm, const int iparm, const int jparm, const int nlocalparm, const int newton_pairparm, const double evdwlparm, const double ecoulparm, const double fpairparm, const double delxparm, const double delyparm, const double delzparm, - ThrData * const thrparm) { - ev_tally_thr(pairparm, iparm, jparm, nlocalparm, newton_pairparm, - evdwlparm, ecoulparm, fpairparm, delxparm, delyparm, delzparm, thrparm); + ThrData *const thrparm) + { + ev_tally_thr(pairparm, iparm, jparm, nlocalparm, newton_pairparm, evdwlparm, ecoulparm, + fpairparm, delxparm, delyparm, delzparm, thrparm); } - inline void ev_tally_xyz_thr_proxy(Pair * const pairparm, const int iparm, const int jparm, + inline void ev_tally_xyz_thr_proxy(Pair *const pairparm, const int iparm, const int jparm, const int nlocalparm, const int newton_pairparm, const double evdwlparm, const double ecoulparm, const double fxparm, const double fyparm, const double fzparm, const double delxparm, const double delyparm, - const double delzparm, ThrData * const thrparm) { - ev_tally_xyz_thr(pairparm, iparm, jparm, nlocalparm, newton_pairparm, - evdwlparm, ecoulparm, fxparm, fyparm, fzparm, - delxparm, delyparm, delzparm, thrparm); + const double delzparm, ThrData *const thrparm) + { + ev_tally_xyz_thr(pairparm, iparm, jparm, nlocalparm, newton_pairparm, evdwlparm, ecoulparm, + fxparm, fyparm, fzparm, delxparm, delyparm, delzparm, thrparm); } - inline void ev_tally3_thr_proxy(Pair * const pairparm,int i, int j, int k, - double evdwl, double ecoul, double *fj, double *fk, - double *drji, double *drki, ThrData * const thrparm) { + inline void ev_tally3_thr_proxy(Pair *const pairparm, int i, int j, int k, double evdwl, + double ecoul, double *fj, double *fk, double *drji, double *drki, + ThrData *const thrparm) + { ev_tally3_thr(pairparm, i, j, k, evdwl, ecoul, fj, fk, drji, drki, thrparm); } @@ -85,10 +85,10 @@ class PairReaxCOMP : public PairReaxC, public ThrOMP { virtual void FindBond(); // work array used in write_reax_lists() - int * num_nbrs_offset; + int *num_nbrs_offset; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_rebo_omp.h b/src/USER-OMP/pair_rebo_omp.h index 8d6a6716ff..869675cde4 100644 --- a/src/USER-OMP/pair_rebo_omp.h +++ b/src/USER-OMP/pair_rebo_omp.h @@ -28,11 +28,12 @@ class PairREBOOMP : public PairAIREBOOMP { public: PairREBOOMP(class LAMMPS *); virtual void settings(int, char **); + protected: void spline_init(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_resquared_omp.h b/src/USER-OMP/pair_resquared_omp.h index 0da44ab779..b025364d4b 100644 --- a/src/USER-OMP/pair_resquared_omp.h +++ b/src/USER-OMP/pair_resquared_omp.h @@ -39,10 +39,10 @@ class PairRESquaredOMP : public PairRESquared, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_soft_omp.h b/src/USER-OMP/pair_soft_omp.h index 599bb29954..9275bff73e 100644 --- a/src/USER-OMP/pair_soft_omp.h +++ b/src/USER-OMP/pair_soft_omp.h @@ -39,10 +39,10 @@ class PairSoftOMP : public PairSoft, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_sw_omp.h b/src/USER-OMP/pair_sw_omp.h index ba43436fde..dfb3918e9e 100644 --- a/src/USER-OMP/pair_sw_omp.h +++ b/src/USER-OMP/pair_sw_omp.h @@ -38,11 +38,10 @@ class PairSWOMP : public PairSW, public ThrOMP { virtual double memory_usage(); private: - template - void eval(int ifrom, int ito, ThrData * const thr); + template void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_table_omp.h b/src/USER-OMP/pair_table_omp.h index 853c9bd481..cafa763e13 100644 --- a/src/USER-OMP/pair_table_omp.h +++ b/src/USER-OMP/pair_table_omp.h @@ -39,10 +39,10 @@ class PairTableOMP : public PairTable, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.h b/src/USER-OMP/pair_tersoff_mod_c_omp.h index 0ca644c481..aacab1fc74 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.h +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.h @@ -34,10 +34,10 @@ class PairTersoffMODCOMP : public PairTersoffMODC, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_tersoff_mod_omp.h b/src/USER-OMP/pair_tersoff_mod_omp.h index 39a43826c2..268d9e2bfa 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.h +++ b/src/USER-OMP/pair_tersoff_mod_omp.h @@ -34,10 +34,10 @@ class PairTersoffMODOMP : public PairTersoffMOD, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_tersoff_omp.h b/src/USER-OMP/pair_tersoff_omp.h index cb52ec09d1..d06664d92e 100644 --- a/src/USER-OMP/pair_tersoff_omp.h +++ b/src/USER-OMP/pair_tersoff_omp.h @@ -34,10 +34,10 @@ class PairTersoffOMP : public PairTersoff, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_tersoff_table_omp.h b/src/USER-OMP/pair_tersoff_table_omp.h index 0123037a82..9dd6ea930d 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.h +++ b/src/USER-OMP/pair_tersoff_table_omp.h @@ -34,7 +34,6 @@ class PairTersoffTableOMP : public PairTersoffTable, public ThrOMP { virtual double memory_usage(); protected: - double ***thrGtetaFunction, ***thrGtetaFunctionDerived; double **thrCutoffFunction, **thrCutoffFunctionDerived; @@ -42,11 +41,10 @@ class PairTersoffTableOMP : public PairTersoffTable, public ThrOMP { void deallocatePreLoops(void); private: - template - void eval(int ifrom, int ito, ThrData * const thr); + template void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.h b/src/USER-OMP/pair_tersoff_zbl_omp.h index c44f28534a..99e5aa75b4 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.h +++ b/src/USER-OMP/pair_tersoff_zbl_omp.h @@ -29,17 +29,16 @@ class PairTersoffZBLOMP : public PairTersoffOMP { virtual ~PairTersoffZBLOMP() {} protected: - double global_a_0; // Bohr radius for Coulomb repulsion - double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion - double global_e; // proton charge (negative of electron charge) + double global_a_0; // Bohr radius for Coulomb repulsion + double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion + double global_e; // proton charge (negative of electron charge) virtual void read_file(char *); virtual void repulsive(Param *, double, double &, int, double &); virtual void force_zeta(Param *, double, double, double &, double &, int, double &); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_tip4p_cut_omp.h b/src/USER-OMP/pair_tip4p_cut_omp.h index 56df1ab923..bba48c4918 100644 --- a/src/USER-OMP/pair_tip4p_cut_omp.h +++ b/src/USER-OMP/pair_tip4p_cut_omp.h @@ -42,12 +42,11 @@ class PairTIP4PCutOMP : public PairTIP4PCut, public ThrOMP { dbl3_t *newsite_thr; int3_t *hneigh_thr; - template < int, int, int > void eval(int, int, ThrData *const); - void compute_newsite_thr(const dbl3_t &, const dbl3_t &, - const dbl3_t &, dbl3_t &) const; + template void eval(int, int, ThrData *const); + void compute_newsite_thr(const dbl3_t &, const dbl3_t &, const dbl3_t &, dbl3_t &) const; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_tip4p_long_omp.h b/src/USER-OMP/pair_tip4p_long_omp.h index 1c70a018c4..8a85204657 100644 --- a/src/USER-OMP/pair_tip4p_long_omp.h +++ b/src/USER-OMP/pair_tip4p_long_omp.h @@ -42,12 +42,11 @@ class PairTIP4PLongOMP : public PairTIP4PLong, public ThrOMP { dbl3_t *newsite_thr; int3_t *hneigh_thr; - template < int, int, int, int > void eval(int, int, ThrData *const); - void compute_newsite_thr(const dbl3_t &, const dbl3_t &, - const dbl3_t &, dbl3_t &) const; + template void eval(int, int, ThrData *const); + void compute_newsite_thr(const dbl3_t &, const dbl3_t &, const dbl3_t &, dbl3_t &) const; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.h b/src/USER-OMP/pair_tip4p_long_soft_omp.h index 45aa872474..349fdf5382 100644 --- a/src/USER-OMP/pair_tip4p_long_soft_omp.h +++ b/src/USER-OMP/pair_tip4p_long_soft_omp.h @@ -42,12 +42,11 @@ class PairTIP4PLongSoftOMP : public PairTIP4PLongSoft, public ThrOMP { dbl3_t *newsite_thr; int3_t *hneigh_thr; - template < int, int, int > void eval(int, int, ThrData *const); - void compute_newsite_thr(const dbl3_t &, const dbl3_t &, - const dbl3_t &, dbl3_t &) const; + template void eval(int, int, ThrData *const); + void compute_newsite_thr(const dbl3_t &, const dbl3_t &, const dbl3_t &, dbl3_t &) const; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_ufm_omp.h b/src/USER-OMP/pair_ufm_omp.h index eaa5980287..3a12f02861 100644 --- a/src/USER-OMP/pair_ufm_omp.h +++ b/src/USER-OMP/pair_ufm_omp.h @@ -41,10 +41,10 @@ class PairUFMOMP : public PairUFM, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_vashishta_omp.h b/src/USER-OMP/pair_vashishta_omp.h index ef7e88113f..c89a01ebf1 100644 --- a/src/USER-OMP/pair_vashishta_omp.h +++ b/src/USER-OMP/pair_vashishta_omp.h @@ -38,11 +38,10 @@ class PairVashishtaOMP : public PairVashishta, public ThrOMP { virtual double memory_usage(); private: - template - void eval(int ifrom, int ito, ThrData * const thr); + template void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_vashishta_table_omp.h b/src/USER-OMP/pair_vashishta_table_omp.h index 12d7361d7a..9c05307b45 100644 --- a/src/USER-OMP/pair_vashishta_table_omp.h +++ b/src/USER-OMP/pair_vashishta_table_omp.h @@ -38,11 +38,10 @@ class PairVashishtaTableOMP : public PairVashishtaTable, public ThrOMP { virtual double memory_usage(); private: - template - void eval(int ifrom, int ito, ThrData * const thr); + template void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.h b/src/USER-OMP/pair_yukawa_colloid_omp.h index 9b6884638a..7dcdf929b0 100644 --- a/src/USER-OMP/pair_yukawa_colloid_omp.h +++ b/src/USER-OMP/pair_yukawa_colloid_omp.h @@ -39,10 +39,10 @@ class PairYukawaColloidOMP : public PairYukawaColloid, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_yukawa_omp.h b/src/USER-OMP/pair_yukawa_omp.h index 955314e7a8..19ba10fe28 100644 --- a/src/USER-OMP/pair_yukawa_omp.h +++ b/src/USER-OMP/pair_yukawa_omp.h @@ -39,10 +39,10 @@ class PairYukawaOMP : public PairYukawa, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pair_zbl_omp.h b/src/USER-OMP/pair_zbl_omp.h index 63e59ba256..b304060ed2 100644 --- a/src/USER-OMP/pair_zbl_omp.h +++ b/src/USER-OMP/pair_zbl_omp.h @@ -39,10 +39,10 @@ class PairZBLOMP : public PairZBL, public ThrOMP { private: template - void eval(int ifrom, int ito, ThrData * const thr); + void eval(int ifrom, int ito, ThrData *const thr); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pppm_cg_omp.h b/src/USER-OMP/pppm_cg_omp.h index 4e61cb4520..36f9e93035 100644 --- a/src/USER-OMP/pppm_cg_omp.h +++ b/src/USER-OMP/pppm_cg_omp.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class PPPMCGOMP : public PPPMCG, public ThrOMP { public: PPPMCGOMP(class LAMMPS *); - virtual ~PPPMCGOMP (); + virtual ~PPPMCGOMP(); virtual void compute(int, int); protected: @@ -43,13 +43,13 @@ class PPPMCGOMP : public PPPMCG, public ThrOMP { virtual void fieldforce_peratom(); private: - void compute_rho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, - const FFT_SCALAR &, const FFT_SCALAR &); - void compute_drho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, - const FFT_SCALAR &, const FFT_SCALAR &); + void compute_rho1d_thr(FFT_SCALAR *const *const, const FFT_SCALAR &, const FFT_SCALAR &, + const FFT_SCALAR &); + void compute_drho1d_thr(FFT_SCALAR *const *const, const FFT_SCALAR &, const FFT_SCALAR &, + const FFT_SCALAR &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pppm_disp_omp.h b/src/USER-OMP/pppm_disp_omp.h index a243f369a6..5679af1cef 100644 --- a/src/USER-OMP/pppm_disp_omp.h +++ b/src/USER-OMP/pppm_disp_omp.h @@ -25,10 +25,10 @@ KSpaceStyle(pppm/disp/omp,PPPMDispOMP); namespace LAMMPS_NS { - class PPPMDispOMP : public PPPMDisp, public ThrOMP { +class PPPMDispOMP : public PPPMDisp, public ThrOMP { public: PPPMDispOMP(class LAMMPS *); - virtual ~PPPMDispOMP (); + virtual ~PPPMDispOMP(); virtual void compute(int, int); protected: @@ -37,10 +37,8 @@ namespace LAMMPS_NS { virtual void compute_gf(); virtual void compute_gf_6(); - virtual void particle_map(double,double,double, - double,int**,int,int, - int,int,int,int,int,int); - + virtual void particle_map(double, double, double, double, int **, int, int, int, int, int, int, + int, int); virtual void fieldforce_c_ik(); virtual void fieldforce_c_ad(); @@ -56,18 +54,15 @@ namespace LAMMPS_NS { virtual void make_rho_g(); virtual void make_rho_a(); - void compute_rho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, - const FFT_SCALAR &, const FFT_SCALAR &, - const int, FFT_SCALAR * const * const); - void compute_drho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, - const FFT_SCALAR &, const FFT_SCALAR &, - const int, FFT_SCALAR * const * const); -// void compute_rho_coeff(); -// void slabcorr(int); - + void compute_rho1d_thr(FFT_SCALAR *const *const, const FFT_SCALAR &, const FFT_SCALAR &, + const FFT_SCALAR &, const int, FFT_SCALAR *const *const); + void compute_drho1d_thr(FFT_SCALAR *const *const, const FFT_SCALAR &, const FFT_SCALAR &, + const FFT_SCALAR &, const int, FFT_SCALAR *const *const); + // void compute_rho_coeff(); + // void slabcorr(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.h b/src/USER-OMP/pppm_disp_tip4p_omp.h index c64535edf5..20a7ceadf7 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.h +++ b/src/USER-OMP/pppm_disp_tip4p_omp.h @@ -25,10 +25,10 @@ KSpaceStyle(pppm/disp/tip4p/omp,PPPMDispTIP4POMP); namespace LAMMPS_NS { - class PPPMDispTIP4POMP : public PPPMDispTIP4P, public ThrOMP { +class PPPMDispTIP4POMP : public PPPMDispTIP4P, public ThrOMP { public: PPPMDispTIP4POMP(class LAMMPS *); - virtual ~PPPMDispTIP4POMP (); + virtual ~PPPMDispTIP4POMP(); protected: virtual void allocate(); @@ -36,15 +36,13 @@ namespace LAMMPS_NS { virtual void compute_gf(); virtual void compute_gf_6(); - virtual void compute(int,int); + virtual void compute(int, int); - virtual void particle_map(double, double, double, - double, int **, int, int, - int, int, int, int, int, int); - virtual void particle_map_c(double, double, double, - double, int **, int, int, - int, int, int, int, int, int); - virtual void make_rho_c(); // XXX: not (yet) multi-threaded + virtual void particle_map(double, double, double, double, int **, int, int, int, int, int, int, + int, int); + virtual void particle_map_c(double, double, double, double, int **, int, int, int, int, int, int, + int, int); + virtual void make_rho_c(); // XXX: not (yet) multi-threaded virtual void make_rho_g(); virtual void make_rho_a(); @@ -58,18 +56,15 @@ namespace LAMMPS_NS { virtual void fieldforce_a_ad(); virtual void fieldforce_a_peratom(); - private: - void compute_rho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, - const FFT_SCALAR &, const FFT_SCALAR &, - const int, FFT_SCALAR * const * const); - void compute_drho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, - const FFT_SCALAR &, const FFT_SCALAR &, - const int, FFT_SCALAR * const * const); + private: + void compute_rho1d_thr(FFT_SCALAR *const *const, const FFT_SCALAR &, const FFT_SCALAR &, + const FFT_SCALAR &, const int, FFT_SCALAR *const *const); + void compute_drho1d_thr(FFT_SCALAR *const *const, const FFT_SCALAR &, const FFT_SCALAR &, + const FFT_SCALAR &, const int, FFT_SCALAR *const *const); virtual void find_M_thr(int, int &, int &, dbl3_t &); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pppm_omp.h b/src/USER-OMP/pppm_omp.h index 6b43f4a5ba..8336101963 100644 --- a/src/USER-OMP/pppm_omp.h +++ b/src/USER-OMP/pppm_omp.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class PPPMOMP : public PPPM, public ThrOMP { public: PPPMOMP(class LAMMPS *); - virtual ~PPPMOMP (); + virtual ~PPPMOMP(); virtual void compute(int, int); protected: @@ -43,15 +43,14 @@ class PPPMOMP : public PPPM, public ThrOMP { virtual void fieldforce_peratom(); private: - void compute_rho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, - const FFT_SCALAR &, const FFT_SCALAR &); - void compute_drho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, - const FFT_SCALAR &, const FFT_SCALAR &); -// void slabcorr(int); - + void compute_rho1d_thr(FFT_SCALAR *const *const, const FFT_SCALAR &, const FFT_SCALAR &, + const FFT_SCALAR &); + void compute_drho1d_thr(FFT_SCALAR *const *const, const FFT_SCALAR &, const FFT_SCALAR &, + const FFT_SCALAR &); + // void slabcorr(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/pppm_tip4p_omp.h b/src/USER-OMP/pppm_tip4p_omp.h index 815fe8940a..8265c380a7 100644 --- a/src/USER-OMP/pppm_tip4p_omp.h +++ b/src/USER-OMP/pppm_tip4p_omp.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class PPPMTIP4POMP : public PPPMTIP4P, public ThrOMP { public: PPPMTIP4POMP(class LAMMPS *); - virtual ~PPPMTIP4POMP (); + virtual ~PPPMTIP4POMP(); virtual void compute(int, int); protected: @@ -38,25 +38,24 @@ class PPPMTIP4POMP : public PPPMTIP4P, public ThrOMP { virtual void compute_gf_ad(); virtual void particle_map(); - virtual void make_rho(); // XXX: not (yet) multi-threaded + virtual void make_rho(); // XXX: not (yet) multi-threaded virtual void fieldforce_ik(); virtual void fieldforce_ad(); // virtual void fieldforce_peratom(); XXX: need to benchmark first. private: - void compute_rho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, - const FFT_SCALAR &, const FFT_SCALAR &); - void compute_drho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &, - const FFT_SCALAR &, const FFT_SCALAR &); + void compute_rho1d_thr(FFT_SCALAR *const *const, const FFT_SCALAR &, const FFT_SCALAR &, + const FFT_SCALAR &); + void compute_drho1d_thr(FFT_SCALAR *const *const, const FFT_SCALAR &, const FFT_SCALAR &, + const FFT_SCALAR &); void find_M_thr(const int, int &, int &, dbl3_t &); -// void slabcorr(int); // XXX: not (yet) multi-threaded - + // void slabcorr(int); // XXX: not (yet) multi-threaded }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/reaxc_bond_orders_omp.h b/src/USER-OMP/reaxc_bond_orders_omp.h index 2027a8628e..46dc25148d 100644 --- a/src/USER-OMP/reaxc_bond_orders_omp.h +++ b/src/USER-OMP/reaxc_bond_orders_omp.h @@ -31,14 +31,14 @@ #include "reaxc_types.h" -void Add_dBond_to_ForcesOMP( reax_system*, int, int, storage*, reax_list** ); -void Add_dBond_to_Forces_NPTOMP( reax_system *system, int, int, - simulation_data*, storage*, reax_list** ); +void Add_dBond_to_ForcesOMP(reax_system *, int, int, storage *, reax_list **); +void Add_dBond_to_Forces_NPTOMP(reax_system *system, int, int, simulation_data *, storage *, + reax_list **); -int BOp_OMP(storage*, reax_list*, double, int, int, far_neighbor_data*, - single_body_parameters*, single_body_parameters*, two_body_parameters*, - int, double, double, double, double, double, double, double); +int BOp_OMP(storage *, reax_list *, double, int, int, far_neighbor_data *, single_body_parameters *, + single_body_parameters *, two_body_parameters *, int, double, double, double, double, + double, double, double); -void BOOMP( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); +void BOOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, + output_controls *); #endif diff --git a/src/USER-OMP/reaxc_bonds_omp.h b/src/USER-OMP/reaxc_bonds_omp.h index e5fb0f99e1..19403c35da 100644 --- a/src/USER-OMP/reaxc_bonds_omp.h +++ b/src/USER-OMP/reaxc_bonds_omp.h @@ -31,7 +31,7 @@ #include "reaxc_types.h" -void BondsOMP( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); +void BondsOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, + output_controls *); #endif diff --git a/src/USER-OMP/reaxc_forces_omp.h b/src/USER-OMP/reaxc_forces_omp.h index 6df0288656..c42aed1282 100644 --- a/src/USER-OMP/reaxc_forces_omp.h +++ b/src/USER-OMP/reaxc_forces_omp.h @@ -31,7 +31,7 @@ #include "reaxc_types.h" -void Init_Force_FunctionsOMP( control_params* ); -void Compute_ForcesOMP( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls*, mpi_datatypes* ); +void Init_Force_FunctionsOMP(control_params *); +void Compute_ForcesOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, + output_controls *, mpi_datatypes *); #endif diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.h b/src/USER-OMP/reaxc_hydrogen_bonds_omp.h index 8c3d04448a..3703b09058 100644 --- a/src/USER-OMP/reaxc_hydrogen_bonds_omp.h +++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.h @@ -31,7 +31,7 @@ #include "reaxc_types.h" -void Hydrogen_BondsOMP( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); +void Hydrogen_BondsOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, + output_controls *); #endif diff --git a/src/USER-OMP/reaxc_init_md_omp.h b/src/USER-OMP/reaxc_init_md_omp.h index 45478ec632..c4292ae4c0 100644 --- a/src/USER-OMP/reaxc_init_md_omp.h +++ b/src/USER-OMP/reaxc_init_md_omp.h @@ -33,6 +33,6 @@ #include -void InitializeOMP( reax_system*, control_params*, simulation_data*, storage*, - reax_list**, output_controls*, mpi_datatypes*, MPI_Comm ); +void InitializeOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, + output_controls *, mpi_datatypes *, MPI_Comm); #endif diff --git a/src/USER-OMP/reaxc_multi_body_omp.h b/src/USER-OMP/reaxc_multi_body_omp.h index 772aafbb31..c5e7de6b57 100644 --- a/src/USER-OMP/reaxc_multi_body_omp.h +++ b/src/USER-OMP/reaxc_multi_body_omp.h @@ -31,7 +31,7 @@ #include "reaxc_types.h" -void Atom_EnergyOMP( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); +void Atom_EnergyOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, + output_controls *); #endif diff --git a/src/USER-OMP/reaxc_nonbonded_omp.h b/src/USER-OMP/reaxc_nonbonded_omp.h index a5d895533a..779642b83d 100644 --- a/src/USER-OMP/reaxc_nonbonded_omp.h +++ b/src/USER-OMP/reaxc_nonbonded_omp.h @@ -31,10 +31,9 @@ #include "reaxc_types.h" -void vdW_Coulomb_Energy_OMP( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); +void vdW_Coulomb_Energy_OMP(reax_system *, control_params *, simulation_data *, storage *, + reax_list **, output_controls *); -void Tabulated_vdW_Coulomb_Energy_OMP( reax_system*, control_params*, - simulation_data*, storage*, - reax_list**, output_controls* ); +void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *, control_params *, simulation_data *, storage *, + reax_list **, output_controls *); #endif diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.h b/src/USER-OMP/reaxc_torsion_angles_omp.h index 62cb760f41..4b62f90241 100644 --- a/src/USER-OMP/reaxc_torsion_angles_omp.h +++ b/src/USER-OMP/reaxc_torsion_angles_omp.h @@ -29,10 +29,10 @@ #ifndef __TORSION_ANGLES_OMP_H_ #define __TORSION_ANGLES_OMP_H_ -#include "reaxc_types.h" #include "reaxc_torsion_angles.h" +#include "reaxc_types.h" -void Torsion_AnglesOMP( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); +void Torsion_AnglesOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, + output_controls *); #endif diff --git a/src/USER-OMP/reaxc_valence_angles_omp.h b/src/USER-OMP/reaxc_valence_angles_omp.h index 5a8d992b0d..f1a4fef505 100644 --- a/src/USER-OMP/reaxc_valence_angles_omp.h +++ b/src/USER-OMP/reaxc_valence_angles_omp.h @@ -31,9 +31,9 @@ #include "reaxc_types.h" -void Valence_AnglesOMP( reax_system*, control_params*, simulation_data*, - storage*, reax_list**, output_controls* ); +void Valence_AnglesOMP(reax_system *, control_params *, simulation_data *, storage *, reax_list **, + output_controls *); -void Calculate_dCos_ThetaOMP( rvec, double, rvec, double, rvec*, rvec*, rvec* ); +void Calculate_dCos_ThetaOMP(rvec, double, rvec, double, rvec *, rvec *, rvec *); #endif diff --git a/src/USER-OMP/respa_omp.h b/src/USER-OMP/respa_omp.h index c33fce1d37..e7d6cd2e5a 100644 --- a/src/USER-OMP/respa_omp.h +++ b/src/USER-OMP/respa_omp.h @@ -37,7 +37,7 @@ class RespaOMP : public Respa, public ThrOMP { virtual void recurse(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-OMP/thr_data.h b/src/USER-OMP/thr_data.h index 1ec198c726..7f48da63ab 100644 --- a/src/USER-OMP/thr_data.h +++ b/src/USER-OMP/thr_data.h @@ -31,14 +31,21 @@ class ThrData { public: ThrData(int tid, class Timer *t); - ~ThrData() { delete _timer; _timer = nullptr; }; + ~ThrData() + { + delete _timer; + _timer = nullptr; + }; - void check_tid(int); // thread id consistency check - int get_tid() const { return _tid; }; // our thread id. + void check_tid(int); // thread id consistency check + int get_tid() const { return _tid; }; // our thread id. // inline wrapper, to make this more efficient // when per-thread timers are off - void timer(enum Timer::ttype flag) { if (_timer) _stamp(flag); }; + void timer(enum Timer::ttype flag) + { + if (_timer) _stamp(flag); + }; double get_time(enum Timer::ttype flag); // erase accumulator contents and hook up force arrays @@ -51,9 +58,9 @@ class ThrData { double *get_drho() const { return _drho; }; // setup and erase per atom arrays - void init_adp(int, double *, double **, double **); // ADP (+ EAM) - void init_eam(int, double *); // EAM - void init_eim(int, double *, double *); // EIM (+ EAM) + void init_adp(int, double *, double **, double **); // ADP (+ EAM) + void init_eam(int, double *); // EAM + void init_eim(int, double *, double *); // EIM (+ EAM) void init_pppm(int, class Memory *); void init_pppm_disp(int, class Memory *); @@ -71,19 +78,19 @@ class ThrData { void *get_drho1d_6() const { return _drho1d_6; }; private: - double eng_vdwl; // non-bonded non-coulomb energy - double eng_coul; // non-bonded coulomb energy - double eng_bond; // bond energy - double eng_angle; // angle energy - double eng_dihed; // dihedral energy - double eng_imprp; // improper energy - double eng_kspce; // kspace energy - double virial_pair[6]; // virial contribution from non-bonded - double virial_bond[6]; // virial contribution from bonds - double virial_angle[6]; // virial contribution from angles - double virial_dihed[6]; // virial contribution from dihedrals - double virial_imprp[6]; // virial contribution from impropers - double virial_kspce[6]; // virial contribution from kspace + double eng_vdwl; // non-bonded non-coulomb energy + double eng_coul; // non-bonded coulomb energy + double eng_bond; // bond energy + double eng_angle; // angle energy + double eng_dihed; // dihedral energy + double eng_imprp; // improper energy + double eng_kspce; // kspace energy + double virial_pair[6]; // virial contribution from non-bonded + double virial_bond[6]; // virial contribution from bonds + double virial_angle[6]; // virial contribution from angles + double virial_dihed[6]; // virial contribution from dihedrals + double virial_imprp[6]; // virial contribution from impropers + double virial_kspce[6]; // virial contribution from kspace double *eatom_pair; double *eatom_bond; double *eatom_angle; @@ -111,10 +118,10 @@ class ThrData { double *_drho; // these are maintained by individual pair styles - double **_mu, **_lambda; // ADP (+ EAM) - double *_rhoB, *_D_values; // CDEAM (+ EAM) - double *_rho; // EAM - double *_fp; // EIM (+ EAM) + double **_mu, **_lambda; // ADP (+ EAM) + double *_rhoB, *_D_values; // CDEAM (+ EAM) + double *_rho; // EAM + double *_fp; // EIM (+ EAM) // this is for pppm/omp void *_rho1d; @@ -137,9 +144,9 @@ class ThrData { double memory_usage(); - // disabled default methods + // disabled default methods private: - ThrData() : _tid(-1), _timer(nullptr) {}; + ThrData() : _tid(-1), _timer(nullptr){}; }; //////////////////////////////////////////////////////////////////////// @@ -147,5 +154,5 @@ class ThrData { //////////////////////////////////////////////////////////////////////// // generic per thread data reduction for continuous arrays of nthreads*nmax size void data_reduce_thr(double *, int, int, int, int); -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-OMP/thr_omp.h b/src/USER-OMP/thr_omp.h index 966970eb4d..cd6c71e5d0 100644 --- a/src/USER-OMP/thr_omp.h +++ b/src/USER-OMP/thr_omp.h @@ -21,10 +21,10 @@ #if defined(_OPENMP) #include #endif -#include "pointers.h" #include "error.h" -#include "fix_omp.h" // IWYU pragma: export -#include "thr_data.h" // IWYU pragma: export +#include "fix_omp.h" // IWYU pragma: export +#include "pointers.h" +#include "thr_data.h" // IWYU pragma: export namespace LAMMPS_NS { @@ -38,8 +38,8 @@ class Improper; class ThrOMP { protected: - LAMMPS *lmp; // reference to base lammps object. - FixOMP *fix; // pointer to fix_omp; + LAMMPS *lmp; // reference to base lammps object. + FixOMP *fix; // pointer to fix_omp; const int thr_style; int thr_error; @@ -50,30 +50,39 @@ class ThrOMP { double memory_usage_thr(); - inline void sync_threads() { + inline void sync_threads() + { #if defined(_OPENMP) #pragma omp barrier #endif - { ; } - }; + { + ; + } + }; - enum {THR_NONE=0,THR_PAIR=1,THR_BOND=1<<1,THR_ANGLE=1<<2, - THR_DIHEDRAL=1<<3,THR_IMPROPER=1<<4,THR_KSPACE=1<<5, - THR_CHARMM=1<<6, /*THR_PROXY=1<<7,THR_HYBRID=1<<8, */ - THR_FIX=1<<9,THR_INTGR=1<<10}; + enum { + THR_NONE = 0, + THR_PAIR = 1, + THR_BOND = 1 << 1, + THR_ANGLE = 1 << 2, + THR_DIHEDRAL = 1 << 3, + THR_IMPROPER = 1 << 4, + THR_KSPACE = 1 << 5, + THR_CHARMM = 1 << 6, /*THR_PROXY=1<<7,THR_HYBRID=1<<8, */ + THR_FIX = 1 << 9, + THR_INTGR = 1 << 10 + }; protected: // extra ev_tally setup work for threaded styles void ev_setup_thr(int, int, int, double *, double **, double **, ThrData *); // compute global per thread virial contribution from per-thread force - void virial_fdotr_compute_thr(double * const, const double * const * const, - const double * const * const, - const int, const int, const int); + void virial_fdotr_compute_thr(double *const, const double *const *const, + const double *const *const, const int, const int, const int); // reduce per thread data as needed - void reduce_thr(void * const style, const int eflag, const int vflag, - ThrData * const thr); + void reduce_thr(void *const style, const int eflag, const int vflag, ThrData *const thr); // thread safe variant error abort support. // signals an error condition in any thread by making @@ -83,105 +92,103 @@ class ThrOMP { // returns false if no error found on any thread. // use return value to jump/return to end of threaded region. - bool check_error_thr(const bool cond, const int tid, const char *fname, - const int line, const char *errmsg) { + bool check_error_thr(const bool cond, const int tid, const char *fname, const int line, + const char *errmsg) + { if (cond) { #if defined(_OPENMP) #pragma omp atomic ++thr_error; #endif - if (tid > 0) return true; - else lmp->error->one(fname,line,errmsg); + if (tid > 0) + return true; + else + lmp->error->one(fname, line, errmsg); } else { if (thr_error > 0) { - if (tid == 0) lmp->error->one(fname,line,errmsg); - else return true; - } else return false; + if (tid == 0) + lmp->error->one(fname, line, errmsg); + else + return true; + } else + return false; } return false; }; protected: - // threading adapted versions of the ev_tally infrastructure // style specific versions (need access to style class flags) // Pair - void e_tally_thr(Pair * const, const int, const int, const int, - const int, const double, const double, ThrData * const); - void v_tally_thr(Pair * const, const int, const int, const int, - const int, const double * const, ThrData * const); + void e_tally_thr(Pair *const, const int, const int, const int, const int, const double, + const double, ThrData *const); + void v_tally_thr(Pair *const, const int, const int, const int, const int, const double *const, + ThrData *const); - void ev_tally_thr(Pair * const, const int, const int, const int, const int, - const double, const double, const double, const double, - const double, const double, ThrData * const); - void ev_tally_xyz_thr(Pair * const, const int, const int, const int, - const int, const double, const double, const double, - const double, const double, const double, - const double, const double, ThrData * const); - void ev_tally_xyz_full_thr(Pair * const, const int, const double, const double, - const double, const double, const double, - const double, const double, const double, ThrData * const); - void ev_tally3_thr(Pair * const, const int, const int, const int, const double, - const double, const double * const, const double * const, - const double * const, const double * const, ThrData * const); - void ev_tally4_thr(Pair * const, const int, const int, const int, const int, - const double, const double * const, const double * const, - const double * const, const double * const, const double * const, - const double * const, ThrData * const); + void ev_tally_thr(Pair *const, const int, const int, const int, const int, const double, + const double, const double, const double, const double, const double, + ThrData *const); + void ev_tally_xyz_thr(Pair *const, const int, const int, const int, const int, const double, + const double, const double, const double, const double, const double, + const double, const double, ThrData *const); + void ev_tally_xyz_full_thr(Pair *const, const int, const double, const double, const double, + const double, const double, const double, const double, const double, + ThrData *const); + void ev_tally3_thr(Pair *const, const int, const int, const int, const double, const double, + const double *const, const double *const, const double *const, + const double *const, ThrData *const); + void ev_tally4_thr(Pair *const, const int, const int, const int, const int, const double, + const double *const, const double *const, const double *const, + const double *const, const double *const, const double *const, ThrData *const); // Bond - void ev_tally_thr(Bond * const, const int, const int, const int, const int, - const double, const double, const double, const double, - const double, ThrData * const); + void ev_tally_thr(Bond *const, const int, const int, const int, const int, const double, + const double, const double, const double, const double, ThrData *const); // Angle - void ev_tally_thr(Angle * const, const int, const int, const int, const int, const int, - const double, const double * const, const double * const, + void ev_tally_thr(Angle *const, const int, const int, const int, const int, const int, + const double, const double *const, const double *const, const double, const double, const double, const double, const double, const double, - const double, ThrData * const thr); - void ev_tally13_thr(Angle * const, const int, const int, const int, const int, - const double, const double, const double, const double, - const double, ThrData * const thr); + ThrData *const thr); + void ev_tally13_thr(Angle *const, const int, const int, const int, const int, const double, + const double, const double, const double, const double, ThrData *const thr); // Dihedral - void ev_tally_thr(Dihedral * const, const int, const int, const int, const int, const int, - const int, const double, const double * const, const double * const, - const double * const, const double, const double, const double, + void ev_tally_thr(Dihedral *const, const int, const int, const int, const int, const int, + const int, const double, const double *const, const double *const, + const double *const, const double, const double, const double, const double, const double, const double, const double, const double, const double, - const double, ThrData * const); + ThrData *const); // Improper - void ev_tally_thr(Improper * const, const int, const int, const int, const int, const int, - const int, const double, const double * const, const double * const, - const double * const, const double, const double, const double, + void ev_tally_thr(Improper *const, const int, const int, const int, const int, const int, + const int, const double, const double *const, const double *const, + const double *const, const double, const double, const double, const double, const double, const double, const double, const double, const double, - const double, ThrData * const); + ThrData *const); // style independent versions - void v_tally2_thr(const int, const int, const double, const double * const, ThrData * const); - void v_tally3_thr(const int, const int, const int, const double * const, const double * const, - const double * const, const double * const, ThrData * const); - void v_tally4_thr(const int, const int, const int, const int, const double * const, - const double * const, const double * const, const double * const, - const double * const, const double * const, ThrData * const); - void ev_tally_list_thr(Pair * const, const int, const int * const, - const double * const, const double, const double, - ThrData * const); - + void v_tally2_thr(const int, const int, const double, const double *const, ThrData *const); + void v_tally3_thr(const int, const int, const int, const double *const, const double *const, + const double *const, const double *const, ThrData *const); + void v_tally4_thr(const int, const int, const int, const int, const double *const, + const double *const, const double *const, const double *const, + const double *const, const double *const, ThrData *const); + void ev_tally_list_thr(Pair *const, const int, const int *const, const double *const, + const double, const double, ThrData *const); }; // set loop range thread id, and force array offset for threaded runs. -static inline void loop_setup_thr(int &ifrom, int &ito, int &tid, - int inum, int nthreads) +static inline void loop_setup_thr(int &ifrom, int &ito, int &tid, int inum, int nthreads) { #if defined(_OPENMP) tid = omp_get_thread_num(); // each thread works on a fixed chunk of atoms. - const int idelta = 1 + inum/nthreads; - ifrom = tid*idelta; - ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta; + const int idelta = 1 + inum / nthreads; + ifrom = tid * idelta; + ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta; #else tid = 0; ifrom = 0; @@ -192,12 +199,22 @@ static inline void loop_setup_thr(int &ifrom, int &ito, int &tid, // helpful definitions to help compilers optimizing code better -typedef struct { double x,y,z; } dbl3_t; -typedef struct { double x,y,z,w; } dbl4_t; -typedef struct { int a,b,t; } int3_t; -typedef struct { int a,b,c,t; } int4_t; -typedef struct { int a,b,c,d,t; } int5_t; +typedef struct { + double x, y, z; +} dbl3_t; +typedef struct { + double x, y, z, w; +} dbl4_t; +typedef struct { + int a, b, t; +} int3_t; +typedef struct { + int a, b, c, t; +} int4_t; +typedef struct { + int a, b, c, d, t; +} int5_t; -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-PACE/pair_pace.h b/src/USER-PACE/pair_pace.h index dcb639adff..43c681911e 100644 --- a/src/USER-PACE/pair_pace.h +++ b/src/USER-PACE/pair_pace.h @@ -19,12 +19,10 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, ^4: University of British Columbia, Vancouver, BC, Canada */ - // // Created by Lysogorskiy Yury on 27.02.20. // - #ifdef PAIR_CLASS // clang-format off PairStyle(pace,PairPACE); @@ -57,9 +55,9 @@ class PairPACE : public Pair { virtual void allocate(); double **scale; - bool recursive; // "recursive" option for ACERecursiveEvaluator + bool recursive; // "recursive" option for ACERecursiveEvaluator }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-PHONON/dynamical_matrix.h b/src/USER-PHONON/dynamical_matrix.h index 59b0d4f160..cc70cd026e 100644 --- a/src/USER-PHONON/dynamical_matrix.h +++ b/src/USER-PHONON/dynamical_matrix.h @@ -23,21 +23,20 @@ class DynamicalMatrix : public Command { void setup(); protected: - int eflag,vflag; // flags for energy/virial computation - int external_force_clear; // clear forces locally or externally + int eflag, vflag; // flags for energy/virial computation + int external_force_clear; // clear forces locally or externally - - int triclinic; // 0 if domain is orthog, 1 if triclinic + int triclinic; // 0 if domain is orthog, 1 if triclinic int pairflag; - int pair_compute_flag; // 0 if pair->compute is skipped - int kspace_compute_flag; // 0 if kspace->compute is skipped + int pair_compute_flag; // 0 if pair->compute is skipped + int kspace_compute_flag; // 0 if kspace->compute is skipped - int nvec; // local atomic dof = length of xvec + int nvec; // local atomic dof = length of xvec void update_force(); void force_clear(); - virtual void openfile(const char* filename); + virtual void openfile(const char *filename); private: void options(int, char **); @@ -53,22 +52,21 @@ class DynamicalMatrix : public Command { double conv_distance; double conv_mass; double del; - int igroup,groupbit; - bigint gcount; // number of atoms in group - bigint dynlen; // rank of dynamical matrix + int igroup, groupbit; + bigint gcount; // number of atoms in group + bigint dynlen; // rank of dynamical matrix int scaleflag; int me; bigint *groupmap; - int compressed; // 1 if dump file is written compressed, 0 no - int binaryflag; // 1 if dump file is written binary, 0 no - int file_opened; // 1 if openfile method has been called, 0 no - int file_flag; // 1 custom file name, 0 dynmat.dat + int compressed; // 1 if dump file is written compressed, 0 no + int binaryflag; // 1 if dump file is written binary, 0 no + int file_opened; // 1 if openfile method has been called, 0 no + int file_flag; // 1 custom file name, 0 dynmat.dat FILE *fp; }; -} +} // namespace LAMMPS_NS - -#endif //LMP_DYNAMICAL_MATRIX_H +#endif //LMP_DYNAMICAL_MATRIX_H #endif diff --git a/src/USER-PHONON/fix_phonon.h b/src/USER-PHONON/fix_phonon.h index d9b67293e6..0e3c251528 100644 --- a/src/USER-PHONON/fix_phonon.h +++ b/src/USER-PHONON/fix_phonon.h @@ -40,8 +40,8 @@ typedef double FFT_SCALAR; #define MPI_FFT_SCALAR MPI_DOUBLE #endif -#include #include "fix.h" +#include #include namespace LAMMPS_NS { @@ -51,7 +51,7 @@ class FixPhonon : public Fix { FixPhonon(class LAMMPS *, int, char **); ~FixPhonon(); - int setmask(); + int setmask(); void init(); void setup(int); void end_of_step(); @@ -60,66 +60,66 @@ class FixPhonon : public Fix { int modify_param(int, char **); private: - int me,nprocs; - bigint waitsteps; // wait these number of timesteps before recording atom positions - bigint prev_nstep; // number of steps from previous run(s); to judge if waitsteps is reached. - int nfreq, ifreq; // after this number of measurement (nfreq), the result will be output once - int nx,ny,nz,nucell,ntotal; // surface dimensions in x- and y-direction, number of atom per unit surface cell - int neval; // # of evaluations - int sysdim; // system dimension - int ngroup, nfind; // total number of atoms in group; total number of atoms on this proc - char *prefix, *logfile; // prefix of output file names + int me, nprocs; + bigint waitsteps; // wait these number of timesteps before recording atom positions + bigint prev_nstep; // number of steps from previous run(s); to judge if waitsteps is reached. + int nfreq, ifreq; // after this number of measurement (nfreq), the result will be output once + int nx, ny, nz, nucell, + ntotal; // surface dimensions in x- and y-direction, number of atom per unit surface cell + int neval; // # of evaluations + int sysdim; // system dimension + int ngroup, nfind; // total number of atoms in group; total number of atoms on this proc + char *prefix, *logfile; // prefix of output file names FILE *flog; double *M_inv_sqrt; - class FFT3d *fft; // to do fft via the fft3d wrapper - int nxlo,nxhi,mysize; // size info for local MPI_FFTW - int mynpt,mynq,fft_nsend; + class FFT3d *fft; // to do fft via the fft3d wrapper + int nxlo, nxhi, mysize; // size info for local MPI_FFTW + int mynpt, mynq, fft_nsend; int *fft_cnts, *fft_disp; int fft_dim, fft_dim2; FFT_SCALAR *fft_data; - tagint itag; // index variables - int idx, idq; // more index variables - std::map tag2surf; // Mapping info - std::map surf2tag; // more Mapping info + tagint itag; // index variables + int idx, idq; // more index variables + std::map tag2surf; // Mapping info + std::map surf2tag; // more Mapping info - double **RIloc; // R(r) and index on local proc - double **RIall; // gathered R(r) and index - double **Rsort; // sorted R(r) - double **Rnow; // Current R(r) on local proc - double **Rsum; // Accumulated R(r) on local proc + double **RIloc; // R(r) and index on local proc + double **RIall; // gathered R(r) and index + double **Rsort; // sorted R(r) + double **Rnow; // Current R(r) on local proc + double **Rsum; // Accumulated R(r) on local proc - int *recvcnts, *displs; // MPI related variables + int *recvcnts, *displs; // MPI related variables - std::complex **Rqnow; // Current R(q) on local proc - std::complex **Rqsum; // Accumulator for conj(R(q)_alpha)*R(q)_beta - std::complex **Phi_q; // Phi's on local proc - std::complex **Phi_all; // Phi for all + std::complex **Rqnow; // Current R(q) on local proc + std::complex **Rqsum; // Accumulator for conj(R(q)_alpha)*R(q)_beta + std::complex **Phi_q; // Phi's on local proc + std::complex **Phi_all; // Phi for all - void readmap(); // to read the mapping of gf atoms - char *mapfile; // file name of the map file + void readmap(); // to read the mapping of gf atoms + char *mapfile; // file name of the map file - void getmass(); // to get the mass of each atom in a unit cell + void getmass(); // to get the mass of each atom in a unit cell int nasr; - void postprocess(); // to post process the data - void EnforceASR(); // to apply acoustic sum rule to gamma point force constant matrix + void postprocess(); // to post process the data + void EnforceASR(); // to apply acoustic sum rule to gamma point force constant matrix - char *id_temp; // compute id for temperature - double *TempSum; // to get the average temperature vector - double inv_nTemp; // inverse of number of atoms in temperature group - class Compute *temperature; // compute that computes the temperature + char *id_temp; // compute id for temperature + double *TempSum; // to get the average temperature vector + double inv_nTemp; // inverse of number of atoms in temperature group + class Compute *temperature; // compute that computes the temperature double hsum[6], **basis; int *basetype; // private methods to do matrix inversion - void GaussJordan(int, std::complex*); - + void GaussJordan(int, std::complex *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-PHONON/third_order.h b/src/USER-PHONON/third_order.h index e5bd07e7ad..fa8741cfc6 100644 --- a/src/USER-PHONON/third_order.h +++ b/src/USER-PHONON/third_order.h @@ -2,7 +2,6 @@ // Created by charlie sievers on 7/5/18. // - #ifdef COMMAND_CLASS // clang-format off CommandStyle(third_order,ThirdOrder); @@ -16,61 +15,57 @@ CommandStyle(third_order,ThirdOrder); namespace LAMMPS_NS { - class ThirdOrder : public Command { - public: - ThirdOrder(class LAMMPS *); - virtual ~ThirdOrder(); - void command(int, char **); - void setup(); +class ThirdOrder : public Command { + public: + ThirdOrder(class LAMMPS *); + virtual ~ThirdOrder(); + void command(int, char **); + void setup(); - protected: - int eflag,vflag; // flags for energy/virial computation - int external_force_clear; // clear forces locally or externally + protected: + int eflag, vflag; // flags for energy/virial computation + int external_force_clear; // clear forces locally or externally + int triclinic; // 0 if domain is orthog, 1 if triclinic + int pairflag; - int triclinic; // 0 if domain is orthog, 1 if triclinic - int pairflag; + int pair_compute_flag; // 0 if pair->compute is skipped + int kspace_compute_flag; // 0 if kspace->compute is skipped - int pair_compute_flag; // 0 if pair->compute is skipped - int kspace_compute_flag; // 0 if kspace->compute is skipped + int nvec; // local atomic dof = length of xvec - int nvec; // local atomic dof = length of xvec + void update_force(); + void force_clear(); + virtual void openfile(const char *filename); - void update_force(); - void force_clear(); - virtual void openfile(const char* filename); + private: + void options(int, char **); + void create_groupmap(); + void calculateMatrix(); + void convert_units(const char *style); + void displace_atom(int local_idx, int direction, int magnitude); + void writeMatrix(double *, bigint, int, bigint, int); + double conversion; + double conv_energy; + double conv_distance; + double conv_mass; + double del; + int igroup, groupbit; + bigint dynlen; + int scaleflag; + int me; + bigint gcount; // number of atoms in group + bigint *groupmap; - private: - void options(int, char **); - void create_groupmap(); - void calculateMatrix(); - void convert_units(const char *style); - void displace_atom(int local_idx, int direction, int magnitude); - void writeMatrix(double *, bigint, int, bigint, int); + int compressed; // 1 if dump file is written compressed, 0 no + int binaryflag; // 1 if dump file is written binary, 0 no + int file_opened; // 1 if openfile method has been called, 0 no + int file_flag; // 1 custom file name, 0 dynmat.dat - double conversion; - double conv_energy; - double conv_distance; - double conv_mass; - double del; - int igroup,groupbit; - bigint dynlen; - int scaleflag; - int me; - bigint gcount; // number of atoms in group - bigint *groupmap; + FILE *fp; +}; +} // namespace LAMMPS_NS - int compressed; // 1 if dump file is written compressed, 0 no - int binaryflag; // 1 if dump file is written binary, 0 no - int file_opened; // 1 if openfile method has been called, 0 no - int file_flag; // 1 custom file name, 0 dynmat.dat - - FILE *fp; - }; -} - - -#endif //LMP_THIRD_ORDER_H +#endif //LMP_THIRD_ORDER_H #endif - diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index 919fc4568f..e88d619c68 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -24,7 +24,7 @@ FixStyle(plumed,FixPlumed); // forward declaration namespace PLMD { - class Plumed; +class Plumed; } namespace LAMMPS_NS { @@ -46,23 +46,22 @@ class FixPlumed : public Fix { double memory_usage(); private: - - PLMD::Plumed *p; // pointer to plumed object - int nlocal; // number of atoms local to this process - int natoms; // total number of atoms - int *gatindex; // array of atom indexes local to this process - double *masses; // array of masses for local atoms - double *charges; // array of charges for local atoms - int nlevels_respa; // this is something to enable respa - double bias; // output bias potential - class Compute *c_pe; // Compute for the energy - class Compute *c_press; // Compute for the pressure - int plumedNeedsEnergy; // Flag to trigger calculation of the - // energy and virial - char *id_pe, *id_press; // ID for potential energy and pressure compute + PLMD::Plumed *p; // pointer to plumed object + int nlocal; // number of atoms local to this process + int natoms; // total number of atoms + int *gatindex; // array of atom indexes local to this process + double *masses; // array of masses for local atoms + double *charges; // array of charges for local atoms + int nlevels_respa; // this is something to enable respa + double bias; // output bias potential + class Compute *c_pe; // Compute for the energy + class Compute *c_press; // Compute for the pressure + int plumedNeedsEnergy; // Flag to trigger calculation of the + // energy and virial + char *id_pe, *id_press; // ID for potential energy and pressure compute }; -}; +}; // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-QMMM/fix_qmmm.h b/src/USER-QMMM/fix_qmmm.h index ebf2756aca..b0e8e15a7f 100644 --- a/src/USER-QMMM/fix_qmmm.h +++ b/src/USER-QMMM/fix_qmmm.h @@ -11,7 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ - #ifdef FIX_CLASS // clang-format off FixStyle(qmmm,FixQMMM); @@ -47,35 +46,35 @@ class FixQMMM : public Fix { int ec_fill_radii(double *, int); protected: - MPI_Comm qm_comm; // intra communicator with QM subsystem - MPI_Comm mm_comm; // intra communicator with MM subsystem - void *comm_buf; // message buffer for internal communication - void *qm_idmap; // hash for mapping QM atom indices to consistent order. - tagint *qm_remap; // list of the hash keys for reverse mapping. - void *mm_idmap; // hash for mapping MM atom indices to consistent order. - tagint *mm_remap; // list of the hash keys for reverse mapping. - double *qm_coord; // QM system coordinates - double *qm_charge; // QM system charges - double *mm_coord; // MM system coordinates used for electrostatic coupling - int *mm_type; // system atom types used for electrostatic coupling - double *qm_force; // QM force data buffer - double *mm_force; // MM slave force data buffer - double qmmm_fscale; // scale factor for forces. in case VMD's units are off. + MPI_Comm qm_comm; // intra communicator with QM subsystem + MPI_Comm mm_comm; // intra communicator with MM subsystem + void *comm_buf; // message buffer for internal communication + void *qm_idmap; // hash for mapping QM atom indices to consistent order. + tagint *qm_remap; // list of the hash keys for reverse mapping. + void *mm_idmap; // hash for mapping MM atom indices to consistent order. + tagint *mm_remap; // list of the hash keys for reverse mapping. + double *qm_coord; // QM system coordinates + double *qm_charge; // QM system charges + double *mm_coord; // MM system coordinates used for electrostatic coupling + int *mm_type; // system atom types used for electrostatic coupling + double *qm_force; // QM force data buffer + double *mm_force; // MM slave force data buffer + double qmmm_fscale; // scale factor for forces. in case VMD's units are off. - int num_qm; // total number of QM atoms controlled by this fix - int num_mm; // total number of MM atoms for electrostatic coupling - int mm_group; // group of MM atoms for electrostatic coupling - int mm_grbit; // group of MM atoms for electrostatic coupling - int comm_mode; // QM/MM communication method (MPI or shmemq) - int qmmm_mode; // QM/MM coupling mode (mechanical or electrostatic) - int qmmm_role; // role in QM/MM coupling (MM master or MM slave) - int size_one; // size of one element in communication buffer - int maxbuf; // size of communication buffer - int do_init; // flag for one time initialization - int verbose; // print level (<= 0 means no output) + int num_qm; // total number of QM atoms controlled by this fix + int num_mm; // total number of MM atoms for electrostatic coupling + int mm_group; // group of MM atoms for electrostatic coupling + int mm_grbit; // group of MM atoms for electrostatic coupling + int comm_mode; // QM/MM communication method (MPI or shmemq) + int qmmm_mode; // QM/MM coupling mode (mechanical or electrostatic) + int qmmm_role; // role in QM/MM coupling (MM master or MM slave) + int size_one; // size of one element in communication buffer + int maxbuf; // size of communication buffer + int do_init; // flag for one time initialization + int verbose; // print level (<= 0 means no output) }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-QTB/fix_qbmsst.h b/src/USER-QTB/fix_qbmsst.h index ceda70bb0c..e0f6b3be40 100644 --- a/src/USER-QTB/fix_qbmsst.h +++ b/src/USER-QTB/fix_qbmsst.h @@ -51,58 +51,59 @@ class FixQBMSST : public Fix { private: // msst parameters - int direction; // Direction of shock - double velocity; // Velocity of the shock - double qmass; // Effective cell mass - double mu; // Effective cell viscosity - double e0; // Initial energy - double v0; // Initial volume - double p0; // Initial pressure - int p0_set; // Is pressure set - int v0_set; // Is volume set - int e0_set; // Is energy set - double tscale; // Converts thermal energy to compressive strain ke at simulation start - char *id_temp,*id_press, *id_pe; // Strings with identifiers of created computes. - int tflag,pflag,vsflag,peflag; // Flags to keep track of computes that were created. - double dtv; // update->dt - double dtf; // Full step size - double dthalf; // half step size - bigint ntotal; // atom->natoms - double boltz,nktv2p, mvv2e; // Boltzmann factor and unit conversions - class Compute *temperature; // Computes created to evaluate - class Compute *pressure; // thermodynamic quantities. + int direction; // Direction of shock + double velocity; // Velocity of the shock + double qmass; // Effective cell mass + double mu; // Effective cell viscosity + double e0; // Initial energy + double v0; // Initial volume + double p0; // Initial pressure + int p0_set; // Is pressure set + int v0_set; // Is volume set + int e0_set; // Is energy set + double tscale; // Converts thermal energy to compressive strain ke at simulation start + char *id_temp, *id_press, *id_pe; // Strings with identifiers of created computes. + int tflag, pflag, vsflag, peflag; // Flags to keep track of computes that were created. + double dtv; // update->dt + double dtf; // Full step size + double dthalf; // half step size + bigint ntotal; // atom->natoms + double boltz, nktv2p, mvv2e; // Boltzmann factor and unit conversions + class Compute *temperature; // Computes created to evaluate + class Compute *pressure; // thermodynamic quantities. class Compute *pe; - double **old_velocity; // Saved velocities. - int atoms_allocated; // size of old_velocity + double **old_velocity; // Saved velocities. + int atoms_allocated; // size of old_velocity double dilation[3]; - double omega[3]; // Time derivative of the volume. - double total_mass; // Mass of the computational cell - int kspace_flag; // 1 if KSpace invoked, 0 if not - int nrigid; // number of rigid fixes - int *rfix; // indices of rigid fixes - double p_current[3]; // pressure - double velocity_sum; // Sum of the velocities squared. - double lagrangian_position; // Lagrangian location of computational cell + double omega[3]; // Time derivative of the volume. + double total_mass; // Mass of the computational cell + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigid; // number of rigid fixes + int *rfix; // indices of rigid fixes + double p_current[3]; // pressure + double velocity_sum; // Sum of the velocities squared. + double lagrangian_position; // Lagrangian location of computational cell // qbmsst parameters - double t_period, fric_coef; // friction coefficient - int seed; // seed for the random number generator - double f_max; // frequency cutoff - int N_f; // number of frequency grid - double eta; // coupling coefficient between shock and the qtb - int beta; // average beta steps before updating the qtb temperature - double t_init; // initial qtb temperature - int qtb_set; // 1 if its a restarting qbmsst, 0 if not - int counter_l, counter_mu; // counter l and mu - double t_current; // qtb temperature - double h_timestep; // time step to update the random forces - int alpha; // number of time steps to update the random forces - class RanMars *random; // random number generator - double *gfactor; // factors of random forces - double *omega_H,*time_H; // H gives the desired power spectrum - double **random_array_0, **random_array_1, **random_array_2; // random number arrays give independence between atoms and directions - double **fran; // random forces - double old_eavg; // average previous energies + double t_period, fric_coef; // friction coefficient + int seed; // seed for the random number generator + double f_max; // frequency cutoff + int N_f; // number of frequency grid + double eta; // coupling coefficient between shock and the qtb + int beta; // average beta steps before updating the qtb temperature + double t_init; // initial qtb temperature + int qtb_set; // 1 if its a restarting qbmsst, 0 if not + int counter_l, counter_mu; // counter l and mu + double t_current; // qtb temperature + double h_timestep; // time step to update the random forces + int alpha; // number of time steps to update the random forces + class RanMars *random; // random number generator + double *gfactor; // factors of random forces + double *omega_H, *time_H; // H gives the desired power spectrum + double **random_array_0, **random_array_1, + **random_array_2; // random number arrays give independence between atoms and directions + double **fran; // random forces + double old_eavg; // average previous energies // functions void couple(); @@ -118,7 +119,7 @@ class FixQBMSST : public Fix { double compute_lagrangian_position(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-QTB/fix_qtb.h b/src/USER-QTB/fix_qtb.h index 7ed3cca01c..ddf1bd8c7d 100644 --- a/src/USER-QTB/fix_qtb.h +++ b/src/USER-QTB/fix_qtb.h @@ -47,26 +47,26 @@ class FixQTB : public Fix { private: // qtb parameters - int counter_mu; // counter l and mu - double t_period, fric_coef; // friction coefficient - int seed; // seed for the random number generator - double f_max; // frequency cutoff - int N_f; // number of frequency grid - double t_target; // target qtb temperature + int counter_mu; // counter l and mu + double t_period, fric_coef; // friction coefficient + int seed; // seed for the random number generator + double f_max; // frequency cutoff + int N_f; // number of frequency grid + double t_target; // target qtb temperature char *id_temp; class Compute *temperature; - double h_timestep; // time step to update the random forces - int alpha; // number of time steps to update the random forces - class RanMars *random; // random number generator - double *gfactor1,*gfactor3; // factors of frictions and random forces - double *omega_H,*time_H; // H gives the desired power spectrum + double h_timestep; // time step to update the random forces + int alpha; // number of time steps to update the random forces + class RanMars *random; // random number generator + double *gfactor1, *gfactor3; // factors of frictions and random forces + double *omega_H, *time_H; // H gives the desired power spectrum // random number arrays give independence between atoms and directions double **random_array_0, **random_array_1, **random_array_2; int nlevels_respa; - double **fran, fsum[3], fsumall[3]; // random forces and their sums + double **fran, fsum[3], fsumall[3]; // random forces and their sums }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-QUIP/pair_quip.h b/src/USER-QUIP/pair_quip.h index edc2e8336a..3363bbf463 100644 --- a/src/USER-QUIP/pair_quip.h +++ b/src/USER-QUIP/pair_quip.h @@ -22,15 +22,11 @@ PairStyle(quip,PairQUIP); #include "pair.h" -extern "C" -{ - int quip_lammps_api_version(); - void quip_lammps_wrapper(int*, int*, int*, int*, - int*, int*, int*, - int*, int*, double*, - int*, int*, double*, - double*, double*, double*, double*, double*); - void quip_lammps_potential_initialise(int*, int*, double*, char*, int*, char*, int*); +extern "C" { +int quip_lammps_api_version(); +void quip_lammps_wrapper(int *, int *, int *, int *, int *, int *, int *, int *, int *, double *, + int *, int *, double *, double *, double *, double *, double *, double *); +void quip_lammps_potential_initialise(int *, int *, double *, char *, int *, char *, int *); } namespace LAMMPS_NS { @@ -49,17 +45,16 @@ class PairQUIP : public Pair { private: double cutoff; - int* quip_potential; + int *quip_potential; int n_quip_potential; - int *map; // mapping from atom types to elements - char *quip_file; // mapping from atom types to elements + int *map; // mapping from atom types to elements + char *quip_file; // mapping from atom types to elements int n_quip_file; - char *quip_string; // mapping from atom types to elements + char *quip_string; // mapping from atom types to elements int n_quip_string; - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index 36cba40d56..f367eadfb3 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -30,10 +30,9 @@ namespace LAMMPS_NS { class FixBondReact : public Fix { public: - - enum {MAXLINE=256}; // max length of line read from files - enum {MAXCONIDS=4}; // max # of IDs used by any constraint - enum {MAXCONPAR=5}; // max # of constraint parameters + enum { MAXLINE = 256 }; // max length of line read from files + enum { MAXCONIDS = 4 }; // max # of IDs used by any constraint + enum { MAXCONPAR = 5 }; // max # of constraint parameters FixBondReact(class LAMMPS *, int, char **); ~FixBondReact(); @@ -52,15 +51,15 @@ class FixBondReact : public Fix { double memory_usage(); private: - int me,nprocs; + int me, nprocs; int newton_bond; int nreacts; int *nevery; FILE *fp; - int *iatomtype,*jatomtype; + int *iatomtype, *jatomtype; int *seed; - double **cutsq,*fraction; - int *max_rxn,*nlocalskips,*nghostlyskips; + double **cutsq, *fraction; + int *max_rxn, *nlocalskips, *nghostlyskips; tagint lastcheck; int stabilization_flag; int reset_mol_ids_flag; @@ -77,100 +76,102 @@ class FixBondReact : public Fix { int nrxnfunction; std::vector rxnfunclist; int narrhenius; - int **var_flag,**var_id; // for keyword values with variable inputs + int **var_flag, **var_id; // for keyword values with variable inputs int status; int *groupbits; - int rxnID; // integer ID for identifying current bond/react - char **rxn_name; // name of reaction + int rxnID; // integer ID for identifying current bond/react + char **rxn_name; // name of reaction int *reaction_count; int *reaction_count_total; - int nmax; // max num local atoms - int max_natoms; // max natoms in a molecule template - tagint *partner,*finalpartner; + int nmax; // max num local atoms + int max_natoms; // max natoms in a molecule template + tagint *partner, *finalpartner; double **distsq; int *nattempt; int maxattempt; int allnattempt; tagint ***attempt; - class Molecule *onemol; // pre-reacted molecule template - class Molecule *twomol; // post-reacted molecule template - Fix *fix1; // nve/limit used to relax reaction sites - Fix *fix2; // properties/atom used to indicate 1) relaxing atoms - // 2) to which 'react' atom belongs - Fix *fix3; // property/atom used for system-wide thermostat - class RanMars **random; // random number for 'prob' keyword - class RanMars **rrhandom; // random number for Arrhenius constraint + class Molecule *onemol; // pre-reacted molecule template + class Molecule *twomol; // post-reacted molecule template + Fix *fix1; // nve/limit used to relax reaction sites + Fix *fix2; // properties/atom used to indicate 1) relaxing atoms + // 2) to which 'react' atom belongs + Fix *fix3; // property/atom used for system-wide thermostat + class RanMars **random; // random number for 'prob' keyword + class RanMars **rrhandom; // random number for Arrhenius constraint class NeighList *list; - class ResetMolIDs *reset_mol_ids; // class for resetting mol IDs + class ResetMolIDs *reset_mol_ids; // class for resetting mol IDs - int *reacted_mol,*unreacted_mol; - int *limit_duration; // indicates how long to relax - char *nve_limit_xmax; // indicates max distance allowed to move when relaxing - char *id_fix1; // id of internally created fix nve/limit - char *id_fix2; // id of internally created fix per-atom properties - char *id_fix3; // id of internally created 'stabilization group' per-atom property fix - char *statted_id; // name of 'stabilization group' per-atom property - char *master_group; // group containing relaxing atoms from all fix rxns - char *exclude_group; // group for system-wide thermostat + int *reacted_mol, *unreacted_mol; + int *limit_duration; // indicates how long to relax + char *nve_limit_xmax; // indicates max distance allowed to move when relaxing + char *id_fix1; // id of internally created fix nve/limit + char *id_fix2; // id of internally created fix per-atom properties + char *id_fix3; // id of internally created 'stabilization group' per-atom property fix + char *statted_id; // name of 'stabilization group' per-atom property + char *master_group; // group containing relaxing atoms from all fix rxns + char *exclude_group; // group for system-wide thermostat - int countflag,commflag; + int countflag, commflag; int nlevels_respa; - void superimpose_algorithm(); // main function of the superimpose algorithm + void superimpose_algorithm(); // main function of the superimpose algorithm - int *ibonding,*jbonding; - int *closeneigh; // indicates if bonding atoms of a rxn are 1-2, 1-3, or 1-4 neighbors - int nedge,nequivalent,ndelete,ncreate,nchiral; // # edge, equivalent atoms in mapping file - int attempted_rxn; // there was an attempt! + int *ibonding, *jbonding; + int *closeneigh; // indicates if bonding atoms of a rxn are 1-2, 1-3, or 1-4 neighbors + int nedge, nequivalent, ndelete, ncreate, nchiral; // # edge, equivalent atoms in mapping file + int attempted_rxn; // there was an attempt! int *local_rxn_count; int *ghostly_rxn_count; - int avail_guesses; // num of restore points available - int *guess_branch; // used when there is more than two choices when guessing - int **restore_pt; // contains info about restore points - tagint **restore; // contaings info about restore points - int *pioneer_count; // counts pioneers + int avail_guesses; // num of restore points available + int *guess_branch; // used when there is more than two choices when guessing + int **restore_pt; // contains info about restore points + tagint **restore; // contaings info about restore points + int *pioneer_count; // counts pioneers - int **edge; // atoms in molecule templates with incorrect valences - int ***equivalences; // relation between pre- and post-reacted templates - int ***reverse_equiv; // re-ordered equivalences - int **landlocked_atoms; // all atoms at least three bonds away from edge atoms - int **custom_charges; // atoms whose charge should be updated - int **delete_atoms; // atoms in pre-reacted templates to delete - int **create_atoms; // atoms in post-reacted templates to create - int ***chiral_atoms; // pre-react chiral atoms. 1) flag 2) orientation 3-4) ordered atom types + int **edge; // atoms in molecule templates with incorrect valences + int ***equivalences; // relation between pre- and post-reacted templates + int ***reverse_equiv; // re-ordered equivalences + int **landlocked_atoms; // all atoms at least three bonds away from edge atoms + int **custom_charges; // atoms whose charge should be updated + int **delete_atoms; // atoms in pre-reacted templates to delete + int **create_atoms; // atoms in post-reacted templates to create + int ***chiral_atoms; // pre-react chiral atoms. 1) flag 2) orientation 3-4) ordered atom types int nvvec; - double *vvec; // per-atom vector to store variable constraint atom-style variable values + double *vvec; // per-atom vector to store variable constraint atom-style variable values - int **nxspecial,**onemol_nxspecial,**twomol_nxspecial; // full number of 1-4 neighbors - tagint **xspecial,**onemol_xspecial,**twomol_xspecial; // full 1-4 neighbor list + int **nxspecial, **onemol_nxspecial, **twomol_nxspecial; // full number of 1-4 neighbors + tagint **xspecial, **onemol_xspecial, **twomol_xspecial; // full 1-4 neighbor list - int pion,neigh,trace; // important indices for various loops. required for restore points - int lcl_inst; // reaction instance - tagint **glove; // 1st colmn: pre-reacted template, 2nd colmn: global IDs + int pion, neigh, trace; // important indices for various loops. required for restore points + int lcl_inst; // reaction instance + tagint **glove; // 1st colmn: pre-reacted template, 2nd colmn: global IDs // for all mega_gloves and global_mega_glove: first row is the ID of bond/react - tagint **local_mega_glove; // consolidation local of reaction instances - tagint **ghostly_mega_glove; // consolidation nonlocal of reaction instances - tagint **global_mega_glove; // consolidation (inter-processor) of gloves containing nonlocal atoms - int *localsendlist; // indicates ghosts of other procs - int local_num_mega; // num of local reaction instances - int ghostly_num_mega; // num of ghostly reaction instances - int global_megasize; // num of reaction instances in global_mega_glove - int *pioneers; // during Superimpose Algorithm, atoms which have been assigned, but whose first neighbors haven't - int glove_counter; // used to determine when to terminate Superimpose Algorithm + tagint **local_mega_glove; // consolidation local of reaction instances + tagint **ghostly_mega_glove; // consolidation nonlocal of reaction instances + tagint * + *global_mega_glove; // consolidation (inter-processor) of gloves containing nonlocal atoms + int *localsendlist; // indicates ghosts of other procs + int local_num_mega; // num of local reaction instances + int ghostly_num_mega; // num of ghostly reaction instances + int global_megasize; // num of reaction instances in global_mega_glove + int * + pioneers; // during Superimpose Algorithm, atoms which have been assigned, but whose first neighbors haven't + int glove_counter; // used to determine when to terminate Superimpose Algorithm void read(int); void EdgeIDs(char *, int); void Equivalences(char *, int); void DeleteAtoms(char *, int); - void CreateAtoms(char *,int); + void CreateAtoms(char *, int); void CustomCharges(int, int); void ChiralCenters(char *, int); void ReadConstraints(char *, int); void readID(char *, int, int, int); - void make_a_guess (); + void make_a_guess(); void neighbor_loop(); void check_a_neighbor(); void crosscheck_the_neighbor(); @@ -181,7 +182,7 @@ class FixBondReact : public Fix { double get_temperature(tagint **, int, int); double custom_constraint(std::string); double rxnfunction(std::string, std::string, std::string); - int get_chirality(double[12]); // get handedness given an ordered set of coordinates + int get_chirality(double[12]); // get handedness given an ordered set of coordinates void open(char *); void readline(char *); @@ -197,7 +198,7 @@ class FixBondReact : public Fix { int insert_atoms(tagint **, int); void unlimit_bond(); void limit_bond(int); - void dedup_mega_gloves(int); //dedup global mega_glove + void dedup_mega_gloves(int); //dedup global mega_glove virtual void write_restart(FILE *); virtual void restart(char *buf); @@ -220,10 +221,9 @@ class FixBondReact : public Fix { // DEBUG void print_bb(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-REACTION/superpose3d.h b/src/USER-REACTION/superpose3d.h index 51de3ea739..cf1da549ca 100644 --- a/src/USER-REACTION/superpose3d.h +++ b/src/USER-REACTION/superpose3d.h @@ -25,7 +25,7 @@ #ifndef LMP_SUPERPOSE3D_H #define LMP_SUPERPOSE3D_H -#include "math_eigen_impl.h" //functions to calculate eigenvalues and eigenvectors +#include "math_eigen_impl.h" //functions to calculate eigenvalues and eigenvectors // ----------------------------------------------------------- // ------------------------ INTERFACE ------------------------ @@ -35,32 +35,30 @@ /// Superpose(). It is useful for calculating the optimal /// superposition (rotations, translations, and scale transformations) /// between two point clouds of the same size. -template +template class Superpose3D { -private: - size_t N; //number of points in the point clouds - Scalar *aWeights; //weights applied to points when computing RMSD - MathEigen::Jacobi eigen_calc; // calc eigenvectors - Scalar **aaXf_shifted; //preallocated space for fixed point cloud (Nx3 array) - Scalar **aaXm_shifted; //preallocated space for mobile point cloud (Nx3 array) + private: + size_t N; //number of points in the point clouds + Scalar *aWeights; //weights applied to points when computing RMSD + MathEigen::Jacobi eigen_calc; // calc eigenvectors + Scalar **aaXf_shifted; //preallocated space for fixed point cloud (Nx3 array) + Scalar **aaXm_shifted; //preallocated space for mobile point cloud (Nx3 array) -public: + public: // The following data members store the rotation, translation and scale // after optimal superposition - Scalar **R; //!< store optimal rotation here (this is a 3x3 array). - Scalar T[3]; //!< store optimal translation here - Scalar c; //!< store optimal scale (typically 1 unless requested by the user) - Scalar q[4]; //!< quaternion corresponding to the rotation stored in R. - // The first entry of q is cos(θ/2). The remaining 3 entries - // of q are the axis of rotation (with length sin(θ/2)). - // (Note: This is not the same as "p" from Diamond's 1988 paper.) + Scalar **R; //!< store optimal rotation here (this is a 3x3 array). + Scalar T[3]; //!< store optimal translation here + Scalar c; //!< store optimal scale (typically 1 unless requested by the user) + Scalar q[4]; //!< quaternion corresponding to the rotation stored in R. + // The first entry of q is cos(θ/2). The remaining 3 entries + // of q are the axis of rotation (with length sin(θ/2)). + // (Note: This is not the same as "p" from Diamond's 1988 paper.) - Superpose3D(size_t N = 0); //!< N=number of points in both point clouds + Superpose3D(size_t N = 0); //!< N=number of points in both point clouds - Superpose3D(size_t N, //!< N = number of points in both point clouds - ConstArray aWeights); //!< weight per point for computing RMSD + Superpose3D(size_t N, //!< N = number of points in both point clouds + ConstArray aWeights); //!< weight per point for computing RMSD ~Superpose3D(); @@ -108,65 +106,62 @@ public: /// After this function is called, the optimal rotation, translation, /// and scale (if requested) will be stored in the "R", "T", and "c" /// public data members. - Scalar Superpose(ConstArrayOfCoords aaXf, //!< coords for the "frozen" object - ConstArrayOfCoords aaXm, //!< coords for the "mobile" object - bool allow_rescale=false //!< rescale mobile object? (c≠1?) - ); + Scalar Superpose(ConstArrayOfCoords aaXf, //!< coords for the "frozen" object + ConstArrayOfCoords aaXm, //!< coords for the "mobile" object + bool allow_rescale = false //!< rescale mobile object? (c≠1?) + ); // C++ boilerplate: copy and move constructor, swap, and assignment operator - Superpose3D(const Superpose3D& source); - Superpose3D(Superpose3D&& other); - void swap(Superpose3D &other); - Superpose3D& operator = (Superpose3D source); - -private: + Superpose3D(const Superpose3D &source); + Superpose3D(Superpose3D &&other); + void swap(Superpose3D &other); + Superpose3D & + operator=(Superpose3D source); + private: // memory management: void Alloc(size_t N); void Init(); void Dealloc(); -}; // class Superpose3D - - - - +}; // class Superpose3D // -------------- IMPLEMENTATION -------------- +template static inline Scalar SQR(Scalar x) +{ + return x * x; +} -template -static inline Scalar SQR(Scalar x) {return x*x;} - -template -Scalar Superpose3D:: -Superpose(ConstArrayOfCoords aaXf, // coords for the "frozen" object - ConstArrayOfCoords aaXm, // coords for the "mobile" object - bool allow_rescale) // rescale mobile object? (c!=1?) +template +Scalar Superpose3D::Superpose( + ConstArrayOfCoords aaXf, // coords for the "frozen" object + ConstArrayOfCoords aaXm, // coords for the "mobile" object + bool allow_rescale) // rescale mobile object? (c!=1?) { // Find the center of mass of each object: Scalar aCenter_f[3] = {0.0, 0.0, 0.0}; Scalar aCenter_m[3] = {0.0, 0.0, 0.0}; Scalar sum_weights = 0.0; - for (size_t n=0; n < N; n++) { + for (size_t n = 0; n < N; n++) { Scalar weight = aWeights[n]; - for (int d=0; d < 3; d++) { - aCenter_f[d] += aaXf[n][d]*weight; - aCenter_m[d] += aaXm[n][d]*weight; + for (int d = 0; d < 3; d++) { + aCenter_f[d] += aaXf[n][d] * weight; + aCenter_m[d] += aaXm[n][d] * weight; } sum_weights += weight; } //assert(sum_weights != 0.0); - for (int d=0; d < 3; d++) { + for (int d = 0; d < 3; d++) { aCenter_f[d] /= sum_weights; aCenter_m[d] /= sum_weights; } //Subtract the centers-of-mass from the original coordinates for each object - for (size_t n=0; n < N; n++) { - for (int d=0; d < 3; d++) { + for (size_t n = 0; n < N; n++) { + for (int d = 0; d < 3; d++) { // shift the coordinates so that the new center of mass is at the origin aaXf_shifted[n][d] = aaXf[n][d] - aCenter_f[d]; aaXm_shifted[n][d] = aaXm[n][d] - aCenter_m[d]; @@ -175,29 +170,24 @@ Superpose(ConstArrayOfCoords aaXf, // coords for the "frozen" object // Calculate the "M" array from the Diamond paper (equation 16) Scalar M[3][3]; - for (int i=0; i < 3; i++) - for (int j=0; j < 3; j++) - M[i][j] = 0.0; + for (int i = 0; i < 3; i++) + for (int j = 0; j < 3; j++) M[i][j] = 0.0; - for (size_t n=0; n < N; n++) { + for (size_t n = 0; n < N; n++) { Scalar weight = aWeights[n]; - for (int i=0; i < 3; i++) { - for (int j=0; j < 3; j++) { - M[i][j] += weight * aaXm_shifted[n][i] * aaXf_shifted[n][j]; - } + for (int i = 0; i < 3; i++) { + for (int j = 0; j < 3; j++) { M[i][j] += weight * aaXm_shifted[n][i] * aaXf_shifted[n][j]; } } } // Calculate Q (equation 17) Scalar traceM = 0.0; - for (int i=0; i < 3; i++) - traceM += M[i][i]; + for (int i = 0; i < 3; i++) traceM += M[i][i]; Scalar Q[3][3]; - for (int i=0; i < 3; i++) { - for (int j=0; j < 3; j++) { + for (int i = 0; i < 3; i++) { + for (int j = 0; j < 3; j++) { Q[i][j] = M[i][j] + M[j][i]; - if (i==j) - Q[i][j] -= 2.0 * traceM; + if (i == j) Q[i][j] -= 2.0 * traceM; } } @@ -212,15 +202,14 @@ Superpose(ConstArrayOfCoords aaXf, // coords for the "frozen" object // Scalar P[4][4]; // ...because most matrix solvers expect arrays in pointer-to-pointer format. // (a different format). Below I create a fixed size matrix P in this format. - Scalar _P[4*4]; // Contiguous 1D array for storing contents of the 2D P array - Scalar *P[4]; // This version of P has has ** (pointer-to-pointer) format. - for (int i=0; i < 4; i++) // We must make sure that - P[i] = &(_P[4*i]); // P[i] points to the appropriate location in memory + Scalar _P[4 * 4]; // Contiguous 1D array for storing contents of the 2D P array + Scalar *P[4]; // This version of P has has ** (pointer-to-pointer) format. + for (int i = 0; i < 4; i++) // We must make sure that + P[i] = &(_P[4 * i]); // P[i] points to the appropriate location in memory // Now fill the P array - for (int i=0; i < 3; i++) - for (int j=0; j < 3; j++) - P[i][j] = Q[i][j]; + for (int i = 0; i < 3; i++) + for (int j = 0; j < 3; j++) P[i][j] = Q[i][j]; P[0][3] = V[0]; P[3][0] = V[0]; P[1][3] = V[1]; @@ -230,89 +219,86 @@ Superpose(ConstArrayOfCoords aaXf, // coords for the "frozen" object P[3][3] = 0.0; // The vector "p" contains the optimal rotation (backwards quaternion format) - Scalar p[4] = {0.0, 0.0, 0.0, 1.0}; // default value - Scalar pPp = 0.0; // = p^T * P * p (zero by default) - Scalar rmsd = 0.0; // default value + Scalar p[4] = {0.0, 0.0, 0.0, 1.0}; // default value + Scalar pPp = 0.0; // = p^T * P * p (zero by default) + Scalar rmsd = 0.0; // default value - bool singular = N<2; // (it doesn't make sense to rotate a single point) + bool singular = N < 2; // (it doesn't make sense to rotate a single point) - if (! singular) { + if (!singular) { // Calculate the principal eigenvalue and eigenvector of matrix P. // Store the principal eigenvector in "p" // The vector "p" will contain the optimal rotation (in quaternion format) - Scalar Evl[4]; // Store the eigenvalues of P here. - Scalar *Evc[4]; // Store the eigevectors here. This version has ** format. - Scalar _Evc[4*4]; // Contiguous 1D array for storing contents of "Evc" array - for (int i=0; i < 4; i++) // We must make sure that - Evc[i] = &(_Evc[4*i]); // Evc[i] points to the correct location in memory + Scalar Evl[4]; // Store the eigenvalues of P here. + Scalar *Evc[4]; // Store the eigevectors here. This version has ** format. + Scalar _Evc[4 * 4]; // Contiguous 1D array for storing contents of "Evc" array + for (int i = 0; i < 4; i++) // We must make sure that + Evc[i] = &(_Evc[4 * i]); // Evc[i] points to the correct location in memory eigen_calc.Diagonalize(P, Evl, Evc); // Note: The eigenvalues are sorted in decreasing order by default. - pPp = Evl[0]; // = the maximum eigenvalue of P - for (int i=0; i < 4; i++) - p[i] = Evc[0][i]; //copy eigenvector corresponding to this eigenvalue to p - } //if (! singular) + pPp = Evl[0]; // = the maximum eigenvalue of P + for (int i = 0; i < 4; i++) + p[i] = Evc[0][i]; //copy eigenvector corresponding to this eigenvalue to p + } //if (! singular) // Now normalize p Scalar pnorm = 0.0; - for (int i=0; i < 4; i++) - pnorm += p[i]*p[i]; + for (int i = 0; i < 4; i++) pnorm += p[i] * p[i]; pnorm = sqrt(pnorm); - for (int i=0; i < 4; i++) - p[i] /= pnorm; + for (int i = 0; i < 4; i++) p[i] /= pnorm; // Finally, calculate the rotation matrix corresponding to "p" // (convert a quaternion into a 3x3 rotation matrix) - R[0][0] = (p[0]*p[0])-(p[1]*p[1])-(p[2]*p[2])+(p[3]*p[3]); - R[1][1] = -(p[0]*p[0])+(p[1]*p[1])-(p[2]*p[2])+(p[3]*p[3]); - R[2][2] = -(p[0]*p[0])-(p[1]*p[1])+(p[2]*p[2])+(p[3]*p[3]); - R[0][1] = 2*(p[0]*p[1] - p[2]*p[3]); - R[1][0] = 2*(p[0]*p[1] + p[2]*p[3]); - R[1][2] = 2*(p[1]*p[2] - p[0]*p[3]); - R[2][1] = 2*(p[1]*p[2] + p[0]*p[3]); - R[0][2] = 2*(p[0]*p[2] + p[1]*p[3]); - R[2][0] = 2*(p[0]*p[2] - p[1]*p[3]); + R[0][0] = (p[0] * p[0]) - (p[1] * p[1]) - (p[2] * p[2]) + (p[3] * p[3]); + R[1][1] = -(p[0] * p[0]) + (p[1] * p[1]) - (p[2] * p[2]) + (p[3] * p[3]); + R[2][2] = -(p[0] * p[0]) - (p[1] * p[1]) + (p[2] * p[2]) + (p[3] * p[3]); + R[0][1] = 2 * (p[0] * p[1] - p[2] * p[3]); + R[1][0] = 2 * (p[0] * p[1] + p[2] * p[3]); + R[1][2] = 2 * (p[1] * p[2] - p[0] * p[3]); + R[2][1] = 2 * (p[1] * p[2] + p[0] * p[3]); + R[0][2] = 2 * (p[0] * p[2] + p[1] * p[3]); + R[2][0] = 2 * (p[0] * p[2] - p[1] * p[3]); - q[0] = p[3]; // Note: The "p" variable is not a quaternion in the - q[1] = p[0]; // conventional sense because its elements - q[2] = p[1]; // are in the wrong order. I correct for that here. - q[3] = p[2]; // "q" is the quaternion correspond to rotation R. + q[0] = p[3]; // Note: The "p" variable is not a quaternion in the + q[1] = p[0]; // conventional sense because its elements + q[2] = p[1]; // are in the wrong order. I correct for that here. + q[3] = p[2]; // "q" is the quaternion correspond to rotation R. // Optional: Decide the scale factor, c - c = 1.0; // by default, don't rescale the coordinates + c = 1.0; // by default, don't rescale the coordinates - if ((allow_rescale) && (! singular)) { + if ((allow_rescale) && (!singular)) { Scalar Waxaixai = 0.0; Scalar WaxaiXai = 0.0; - for (size_t a=0; a < N; a++) { + for (size_t a = 0; a < N; a++) { Scalar weight = aWeights[a]; - for (int i=0; i < 3; i++) { + for (int i = 0; i < 3; i++) { Waxaixai += weight * aaXm_shifted[a][i] * aaXm_shifted[a][i]; WaxaiXai += weight * aaXm_shifted[a][i] * aaXf_shifted[a][i]; } } c = (WaxaiXai + pPp) / Waxaixai; - } // if (allow_rescale) + } // if (allow_rescale) // Finally compute the RMSD between the two coordinate sets: // First compute E0 from equation 24 of the paper Scalar E0 = 0.0; - for (size_t n=0; n < N; n++) { + for (size_t n = 0; n < N; n++) { Scalar weight = aWeights[n]; - for (int d=0; d < 3; d++) + for (int d = 0; d < 3; d++) // (remember to include the scale factor "c" that we inserted) - E0 += weight * (SQR(aaXf_shifted[n][d] - c*aaXm_shifted[n][d])); + E0 += weight * (SQR(aaXf_shifted[n][d] - c * aaXm_shifted[n][d])); } - Scalar sum_sqr_dist = E0 - c*2.0*pPp; - if (sum_sqr_dist < 0.0) //(edge case due to rounding error) + Scalar sum_sqr_dist = E0 - c * 2.0 * pPp; + if (sum_sqr_dist < 0.0) //(edge case due to rounding error) sum_sqr_dist = 0.0; - if (! singular) - rmsd = sqrt(sum_sqr_dist/sum_weights); + if (!singular) rmsd = sqrt(sum_sqr_dist / sum_weights); // Lastly, calculate the translational offset. // If c!=1, this is slightly more complicated than it seems. Recall that: @@ -328,58 +314,53 @@ Superpose(ConstArrayOfCoords aaXf, // coords for the "frozen" object // In the code, Xcm_i is represented by "aCenter_f[i]" // and xcm_j is represented by "aCenter_m[j]" - for (int i=0; i < 3; i++) { + for (int i = 0; i < 3; i++) { T[i] = aCenter_f[i]; - for (int j=0; j < 3; j++) { - T[i] -= c*R[i][j]*aCenter_m[j]; - } + for (int j = 0; j < 3; j++) { T[i] -= c * R[i][j] * aCenter_m[j]; } } return rmsd; -} //Superpose3D::Superpose(aaXf, aaXm, allow_rescale) +} //Superpose3D::Superpose(aaXf, aaXm, allow_rescale) - -template -void Superpose3D:: -SetNumPoints(size_t N) { +template +void Superpose3D::SetNumPoints(size_t N) +{ Dealloc(); Alloc(N); } -template -void Superpose3D:: -SetWeights(ConstArray aWeights) { - for (size_t i = 0; i < N; i++) - this->aWeights[i] = aWeights[i]; +template +void Superpose3D::SetWeights(ConstArray aWeights) +{ + for (size_t i = 0; i < N; i++) this->aWeights[i] = aWeights[i]; } -template -Superpose3D::Superpose3D(size_t N) - :eigen_calc(4) +template +Superpose3D::Superpose3D(size_t N) : eigen_calc(4) { Init(); Alloc(N); } -template -Superpose3D:: -Superpose3D(size_t N, ConstArray aWeights) - :eigen_calc(4) +template +Superpose3D::Superpose3D(size_t N, ConstArray aWeights) : + eigen_calc(4) { Init(); Alloc(N); SetWeights(aWeights); } -template -Superpose3D::~Superpose3D() { +template +Superpose3D::~Superpose3D() +{ Dealloc(); } -template -void Superpose3D:: -Init() { +template +void Superpose3D::Init() +{ R = nullptr; aWeights = nullptr; aaXf_shifted = nullptr; @@ -388,37 +369,32 @@ Init() { // memory management: -template -void Superpose3D:: -Alloc(size_t N) { +template +void Superpose3D::Alloc(size_t N) +{ this->N = N; - aWeights = new Scalar [N]; - for (size_t i = 0; i < N; i++) - aWeights[i] = 1.0 / N; + aWeights = new Scalar[N]; + for (size_t i = 0; i < N; i++) aWeights[i] = 1.0 / N; MathEigen::Alloc2D(3, 3, &R); MathEigen::Alloc2D(N, 3, &aaXf_shifted); MathEigen::Alloc2D(N, 3, &aaXm_shifted); } -template -void Superpose3D:: -Dealloc() { - if (R) - MathEigen::Dealloc2D(&R); - if (aWeights) - delete [] aWeights; - if (aaXf_shifted) - MathEigen::Dealloc2D(&aaXf_shifted); - if (aaXm_shifted) - MathEigen::Dealloc2D(&aaXm_shifted); +template +void Superpose3D::Dealloc() +{ + if (R) MathEigen::Dealloc2D(&R); + if (aWeights) delete[] aWeights; + if (aaXf_shifted) MathEigen::Dealloc2D(&aaXf_shifted); + if (aaXm_shifted) MathEigen::Dealloc2D(&aaXm_shifted); } // memory management: copy and move constructor, swap, and assignment operator: -template -Superpose3D:: -Superpose3D(const Superpose3D& source) - :eigen_calc(4) +template +Superpose3D::Superpose3D( + const Superpose3D &source) : + eigen_calc(4) { Init(); Alloc(source.N); @@ -426,18 +402,15 @@ Superpose3D(const Superpose3D& source) //assert(N == source.N); for (int i = 0; i < N; i++) { - std::copy(source.aaXf_shifted[i], - source.aaXf_shifted[i] + 3, - aaXf_shifted[i]); - std::copy(source.aaXm_shifted[i], - source.aaXm_shifted[i] + 3, - aaXm_shifted[i]); + std::copy(source.aaXf_shifted[i], source.aaXf_shifted[i] + 3, aaXf_shifted[i]); + std::copy(source.aaXm_shifted[i], source.aaXm_shifted[i] + 3, aaXm_shifted[i]); } } -template -void Superpose3D:: -swap(Superpose3D &other) { +template +void Superpose3D::swap( + Superpose3D &other) +{ std::swap(N, other.N); std::swap(R, other.R); std::swap(aaXf_shifted, other.aaXf_shifted); @@ -445,21 +418,22 @@ swap(Superpose3D &other) { } // Move constructor (C++11) -template -Superpose3D:: -Superpose3D(Superpose3D&& other) { +template +Superpose3D::Superpose3D( + Superpose3D &&other) +{ Init(); swap(*this, other); } // Using the "copy-swap" idiom for the assignment operator -template -Superpose3D& -Superpose3D:: -operator = (Superpose3D source) { +template +Superpose3D & +Superpose3D::operator=( + Superpose3D source) +{ this->swap(source); return *this; } - -#endif //#ifndef LMP_SUPERPOSE3D_H +#endif //#ifndef LMP_SUPERPOSE3D_H diff --git a/src/USER-REAXC/compute_spec_atom.h b/src/USER-REAXC/compute_spec_atom.h index cab2d9ac6c..32ac9245f6 100644 --- a/src/USER-REAXC/compute_spec_atom.h +++ b/src/USER-REAXC/compute_spec_atom.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Labo0ratories diff --git a/src/USER-REAXC/fix_qeq_reax.h b/src/USER-REAXC/fix_qeq_reax.h index 7fb7783cb3..b8130b37c3 100644 --- a/src/USER-REAXC/fix_qeq_reax.h +++ b/src/USER-REAXC/fix_qeq_reax.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/fix_reaxc.h b/src/USER-REAXC/fix_reaxc.h index d9caa65f47..bb11f6adb5 100644 --- a/src/USER-REAXC/fix_reaxc.h +++ b/src/USER-REAXC/fix_reaxc.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/fix_reaxc_bonds.h b/src/USER-REAXC/fix_reaxc_bonds.h index f3fedad1f0..199f3b5b70 100644 --- a/src/USER-REAXC/fix_reaxc_bonds.h +++ b/src/USER-REAXC/fix_reaxc_bonds.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/fix_reaxc_species.h b/src/USER-REAXC/fix_reaxc_species.h index 6436257410..1829ef30b6 100644 --- a/src/USER-REAXC/fix_reaxc_species.h +++ b/src/USER-REAXC/fix_reaxc_species.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/pair_reaxc.h b/src/USER-REAXC/pair_reaxc.h index 863f9a6d19..a3d18afab5 100644 --- a/src/USER-REAXC/pair_reaxc.h +++ b/src/USER-REAXC/pair_reaxc.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/USER-REAXC/reaxc_allocate.h b/src/USER-REAXC/reaxc_allocate.h index be203340f6..b5e6f542ee 100644 --- a/src/USER-REAXC/reaxc_allocate.h +++ b/src/USER-REAXC/reaxc_allocate.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_bond_orders.h b/src/USER-REAXC/reaxc_bond_orders.h index 3631d90c89..63550061d0 100644 --- a/src/USER-REAXC/reaxc_bond_orders.h +++ b/src/USER-REAXC/reaxc_bond_orders.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_bonds.h b/src/USER-REAXC/reaxc_bonds.h index a4a1fb0b44..49a869c766 100644 --- a/src/USER-REAXC/reaxc_bonds.h +++ b/src/USER-REAXC/reaxc_bonds.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_control.h b/src/USER-REAXC/reaxc_control.h index b2b455d6b8..9c818b0554 100644 --- a/src/USER-REAXC/reaxc_control.h +++ b/src/USER-REAXC/reaxc_control.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_defs.h b/src/USER-REAXC/reaxc_defs.h index 3ead22842a..b98d8a2828 100644 --- a/src/USER-REAXC/reaxc_defs.h +++ b/src/USER-REAXC/reaxc_defs.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- diff --git a/src/USER-REAXC/reaxc_ffield.h b/src/USER-REAXC/reaxc_ffield.h index b6fe1c9ea9..76edfe8b7e 100644 --- a/src/USER-REAXC/reaxc_ffield.h +++ b/src/USER-REAXC/reaxc_ffield.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_forces.h b/src/USER-REAXC/reaxc_forces.h index bfad2e9b71..ef23a84a18 100644 --- a/src/USER-REAXC/reaxc_forces.h +++ b/src/USER-REAXC/reaxc_forces.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_hydrogen_bonds.h b/src/USER-REAXC/reaxc_hydrogen_bonds.h index 04d3d26d5c..1d88f1edcf 100644 --- a/src/USER-REAXC/reaxc_hydrogen_bonds.h +++ b/src/USER-REAXC/reaxc_hydrogen_bonds.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_init_md.h b/src/USER-REAXC/reaxc_init_md.h index 5d593f50ea..b7c1d38bbc 100644 --- a/src/USER-REAXC/reaxc_init_md.h +++ b/src/USER-REAXC/reaxc_init_md.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_io_tools.h b/src/USER-REAXC/reaxc_io_tools.h index a3f22fccc2..b43d6cd11f 100644 --- a/src/USER-REAXC/reaxc_io_tools.h +++ b/src/USER-REAXC/reaxc_io_tools.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_list.h b/src/USER-REAXC/reaxc_list.h index 28567252da..323656537d 100644 --- a/src/USER-REAXC/reaxc_list.h +++ b/src/USER-REAXC/reaxc_list.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_lookup.h b/src/USER-REAXC/reaxc_lookup.h index 3aae7e0b63..abbac23e1f 100644 --- a/src/USER-REAXC/reaxc_lookup.h +++ b/src/USER-REAXC/reaxc_lookup.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_multi_body.h b/src/USER-REAXC/reaxc_multi_body.h index a17c9f484e..5d60140b44 100644 --- a/src/USER-REAXC/reaxc_multi_body.h +++ b/src/USER-REAXC/reaxc_multi_body.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_nonbonded.h b/src/USER-REAXC/reaxc_nonbonded.h index 9a29d4d8c1..64c69e9f30 100644 --- a/src/USER-REAXC/reaxc_nonbonded.h +++ b/src/USER-REAXC/reaxc_nonbonded.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_reset_tools.h b/src/USER-REAXC/reaxc_reset_tools.h index 20d1ab6964..15e584eaac 100644 --- a/src/USER-REAXC/reaxc_reset_tools.h +++ b/src/USER-REAXC/reaxc_reset_tools.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_system_props.h b/src/USER-REAXC/reaxc_system_props.h index 4d80e22966..27c80d02bf 100644 --- a/src/USER-REAXC/reaxc_system_props.h +++ b/src/USER-REAXC/reaxc_system_props.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_tool_box.h b/src/USER-REAXC/reaxc_tool_box.h index 773b4f3f3d..6dc6217c92 100644 --- a/src/USER-REAXC/reaxc_tool_box.h +++ b/src/USER-REAXC/reaxc_tool_box.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_torsion_angles.h b/src/USER-REAXC/reaxc_torsion_angles.h index 755e8c6532..e18bc9d4c7 100644 --- a/src/USER-REAXC/reaxc_torsion_angles.h +++ b/src/USER-REAXC/reaxc_torsion_angles.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_traj.h b/src/USER-REAXC/reaxc_traj.h index 2ff5995204..3321410a22 100644 --- a/src/USER-REAXC/reaxc_traj.h +++ b/src/USER-REAXC/reaxc_traj.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_types.h b/src/USER-REAXC/reaxc_types.h index 36678ad2b0..f4b8bb0a2e 100644 --- a/src/USER-REAXC/reaxc_types.h +++ b/src/USER-REAXC/reaxc_types.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_valence_angles.h b/src/USER-REAXC/reaxc_valence_angles.h index 31936ba190..a5dc12c16b 100644 --- a/src/USER-REAXC/reaxc_valence_angles.h +++ b/src/USER-REAXC/reaxc_valence_angles.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-REAXC/reaxc_vector.h b/src/USER-REAXC/reaxc_vector.h index 549c1f927c..f2068d4d4f 100644 --- a/src/USER-REAXC/reaxc_vector.h +++ b/src/USER-REAXC/reaxc_vector.h @@ -1,3 +1,4 @@ +// clang-format off /*---------------------------------------------------------------------- PuReMD - Purdue ReaxFF Molecular Dynamics Program diff --git a/src/USER-SCAFACOS/scafacos.h b/src/USER-SCAFACOS/scafacos.h index 65f4b023e5..a8c0586d29 100644 --- a/src/USER-SCAFACOS/scafacos.h +++ b/src/USER-SCAFACOS/scafacos.h @@ -41,30 +41,30 @@ class Scafacos : public KSpace { char *method; double tolerance; - double *xpbc,*epot,**efield; + double *xpbc, *epot, **efield; int tolerance_type; - int initialized,maxatom; + int initialized, maxatom; int fmm_tuning_flag; - void* fcs; // ScaFaCoS handle + void *fcs; // ScaFaCoS handle // simulation state: box, natoms // so ScaFaCoS can detect if changes, e.g. for NPT - double old_box_x[3],old_box_y[3],old_box_z[3]; + double old_box_x[3], old_box_y[3], old_box_z[3]; double old_origin[3]; int old_periodicity[3]; int old_natoms; double virial_int[9]; - void check_result(void*); + void check_result(void *); void setup_handle(); bool box_has_changed(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SDPD/fix_meso_move.h b/src/USER-SDPD/fix_meso_move.h index 9a41fdd76e..a2e346202b 100644 --- a/src/USER-SDPD/fix_meso_move.h +++ b/src/USER-SDPD/fix_meso_move.h @@ -26,48 +26,48 @@ namespace LAMMPS_NS { class FixMesoMove : public Fix { public: - FixMesoMove (class LAMMPS *, int, char **); - ~FixMesoMove (); - int setmask (); - void init (); - void setup_pre_force (int); - void initial_integrate (int); - void final_integrate (); + FixMesoMove(class LAMMPS *, int, char **); + ~FixMesoMove(); + int setmask(); + void init(); + void setup_pre_force(int); + void initial_integrate(int); + void final_integrate(); - double memory_usage (); - void write_restart (FILE *); - void restart (char *); - void grow_arrays (int); - void copy_arrays (int, int, int); - void set_arrays (int); - int pack_exchange (int, double *); - int unpack_exchange (int, double *); - int pack_restart (int, double *); - void unpack_restart (int, int); - int maxsize_restart (); - int size_restart (int); + double memory_usage(); + void write_restart(FILE *); + void restart(char *); + void grow_arrays(int); + void copy_arrays(int, int, int); + void set_arrays(int); + int pack_exchange(int, double *); + int unpack_exchange(int, double *); + int pack_restart(int, double *); + void unpack_restart(int, int); + int maxsize_restart(); + int size_restart(int); - void reset_dt (); + void reset_dt(); private: - char *xvarstr,*yvarstr,*zvarstr,*vxvarstr,*vyvarstr,*vzvarstr; + char *xvarstr, *yvarstr, *zvarstr, *vxvarstr, *vyvarstr, *vzvarstr; int mstyle; - int vxflag,vyflag,vzflag,axflag,ayflag,azflag; - double vx,vy,vz,ax,ay,az; - double period,omega_rotate; - double point[3],axis[3],runit[3]; - double dt,dtv,dtf; - int xvar,yvar,zvar,vxvar,vyvar,vzvar; - int xvarstyle,yvarstyle,zvarstyle,vxvarstyle,vyvarstyle,vzvarstyle; + int vxflag, vyflag, vzflag, axflag, ayflag, azflag; + double vx, vy, vz, ax, ay, az; + double period, omega_rotate; + double point[3], axis[3], runit[3]; + double dt, dtv, dtf; + int xvar, yvar, zvar, vxvar, vyvar, vzvar; + int xvarstyle, yvarstyle, zvarstyle, vxvarstyle, vyvarstyle, vzvarstyle; int time_origin; - double **xoriginal; // original coords of atoms - int displaceflag,velocityflag; + double **xoriginal; // original coords of atoms + int displaceflag, velocityflag; int maxatom; - double **displace,**velocity; + double **displace, **velocity; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SDPD/fix_rigid_meso.h b/src/USER-SDPD/fix_rigid_meso.h index cbf83bee6f..4a241f1af7 100644 --- a/src/USER-SDPD/fix_rigid_meso.h +++ b/src/USER-SDPD/fix_rigid_meso.h @@ -26,22 +26,22 @@ namespace LAMMPS_NS { class FixRigidMeso : public FixRigid { public: - FixRigidMeso (class LAMMPS *, int, char **); - ~FixRigidMeso (); - int setmask (); - void setup (int); - void initial_integrate (int); - void final_integrate (); - double compute_scalar () { return 0.0; } - double compute_array (int, int); + FixRigidMeso(class LAMMPS *, int, char **); + ~FixRigidMeso(); + int setmask(); + void setup(int); + void initial_integrate(int); + void final_integrate(); + double compute_scalar() { return 0.0; } + double compute_array(int, int); protected: - void set_xv (); - void set_v (); - double **conjqm; // conjugate quaternion momentum + void set_xv(); + void set_v(); + double **conjqm; // conjugate quaternion momentum }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h index 4f8316c69e..7eec9bbbe2 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h @@ -22,20 +22,20 @@ PairStyle(sdpd/taitwater/isothermal,PairSDPDTaitwaterIsothermal); #include "pair.h" #ifdef USE_ZEST -#include #include "zest.hpp" +#include #endif namespace LAMMPS_NS { class PairSDPDTaitwaterIsothermal : public Pair { public: - PairSDPDTaitwaterIsothermal (class LAMMPS *); - virtual ~PairSDPDTaitwaterIsothermal (); - virtual void compute (int, int); - void settings (int, char **); - void coeff (int, char **); - virtual double init_one (int, int); + PairSDPDTaitwaterIsothermal(class LAMMPS *); + virtual ~PairSDPDTaitwaterIsothermal(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + virtual double init_one(int, int); virtual void init_style(); protected: @@ -43,18 +43,18 @@ class PairSDPDTaitwaterIsothermal : public Pair { double *rho0, *soundspeed, *B; double **cut; - void allocate (); + void allocate(); unsigned int seed; #ifdef USE_ZEST std::mt19937_64 generator; - Ziggurat gaussian; + Ziggurat gaussian; #else class RanMars *random; #endif }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/atom_vec_smd.h b/src/USER-SMD/atom_vec_smd.h index c0aec79a70..90f182f45c 100644 --- a/src/USER-SMD/atom_vec_smd.h +++ b/src/USER-SMD/atom_vec_smd.h @@ -46,12 +46,12 @@ class AtomVecSMD : public AtomVec { private: tagint *molecule; - double *esph,*desph,*vfrac,*rmass,*radius,*contact_radius; - double *eff_plastic_strain,*eff_plastic_strain_rate,*damage; - double **x0,**smd_data_9,**smd_stress,**vest; + double *esph, *desph, *vfrac, *rmass, *radius, *contact_radius; + double *eff_plastic_strain, *eff_plastic_strain_rate, *damage; + double **x0, **smd_data_9, **smd_stress, **vest; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_contact_radius.h b/src/USER-SMD/compute_smd_contact_radius.h index e591eee7bd..0bcbfc54db 100644 --- a/src/USER-SMD/compute_smd_contact_radius.h +++ b/src/USER-SMD/compute_smd_contact_radius.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDContactRadius : public Compute { double *contact_radius_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_damage.h b/src/USER-SMD/compute_smd_damage.h index b193f81c3f..a9ecafa824 100644 --- a/src/USER-SMD/compute_smd_damage.h +++ b/src/USER-SMD/compute_smd_damage.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDDamage : public Compute { double *damage_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_hourglass_error.h b/src/USER-SMD/compute_smd_hourglass_error.h index 95a0d0a986..5e24089de6 100644 --- a/src/USER-SMD/compute_smd_hourglass_error.h +++ b/src/USER-SMD/compute_smd_hourglass_error.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDHourglassError : public Compute { double *hourglass_error_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_internal_energy.h b/src/USER-SMD/compute_smd_internal_energy.h index 904e105749..05ed11a5bb 100644 --- a/src/USER-SMD/compute_smd_internal_energy.h +++ b/src/USER-SMD/compute_smd_internal_energy.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDInternalEnergy : public Compute { double *internal_energy_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_plastic_strain.h b/src/USER-SMD/compute_smd_plastic_strain.h index b7b90ac060..61454b7e65 100644 --- a/src/USER-SMD/compute_smd_plastic_strain.h +++ b/src/USER-SMD/compute_smd_plastic_strain.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDPlasticStrain : public Compute { double *plastic_strain_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_plastic_strain_rate.h b/src/USER-SMD/compute_smd_plastic_strain_rate.h index 3c9ae2de05..145b4da39b 100644 --- a/src/USER-SMD/compute_smd_plastic_strain_rate.h +++ b/src/USER-SMD/compute_smd_plastic_strain_rate.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDPlasticStrainRate : public Compute { double *plastic_strain_rate_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_rho.h b/src/USER-SMD/compute_smd_rho.h index 7fd7bcec81..b18d874a39 100644 --- a/src/USER-SMD/compute_smd_rho.h +++ b/src/USER-SMD/compute_smd_rho.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDRho : public Compute { double *rhoVector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_tlsph_defgrad.h b/src/USER-SMD/compute_smd_tlsph_defgrad.h index ab0064fd88..81c60e1897 100644 --- a/src/USER-SMD/compute_smd_tlsph_defgrad.h +++ b/src/USER-SMD/compute_smd_tlsph_defgrad.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDTLSPHDefgrad : public Compute { double **defgradVector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_tlsph_dt.h b/src/USER-SMD/compute_smd_tlsph_dt.h index 7316317ee3..50e3290e57 100644 --- a/src/USER-SMD/compute_smd_tlsph_dt.h +++ b/src/USER-SMD/compute_smd_tlsph_dt.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDTlsphDt : public Compute { double *dt_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_tlsph_num_neighs.h b/src/USER-SMD/compute_smd_tlsph_num_neighs.h index c86ff2ab20..d8514f3573 100644 --- a/src/USER-SMD/compute_smd_tlsph_num_neighs.h +++ b/src/USER-SMD/compute_smd_tlsph_num_neighs.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDTLSPHNumNeighs : public Compute { double *numNeighsRefConfigOutput; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_tlsph_shape.h b/src/USER-SMD/compute_smd_tlsph_shape.h index 2ddaf5818d..2c69003a18 100644 --- a/src/USER-SMD/compute_smd_tlsph_shape.h +++ b/src/USER-SMD/compute_smd_tlsph_shape.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSmdTlsphShape : public Compute { double **strainVector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_tlsph_strain.h b/src/USER-SMD/compute_smd_tlsph_strain.h index 50d0041384..8ff99f31c6 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain.h +++ b/src/USER-SMD/compute_smd_tlsph_strain.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDTLSPHstrain : public Compute { double **strainVector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_tlsph_strain_rate.h b/src/USER-SMD/compute_smd_tlsph_strain_rate.h index b5edc18fb2..a39b4dfb43 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain_rate.h +++ b/src/USER-SMD/compute_smd_tlsph_strain_rate.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDTLSPHStrainRate : public Compute { double **strain_rate_array; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_tlsph_stress.h b/src/USER-SMD/compute_smd_tlsph_stress.h index dac6384145..92304dc875 100644 --- a/src/USER-SMD/compute_smd_tlsph_stress.h +++ b/src/USER-SMD/compute_smd_tlsph_stress.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDTLSPHStress : public Compute { double **stress_array; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_triangle_vertices.h b/src/USER-SMD/compute_smd_triangle_vertices.h index 5d296621b2..2a5c92cffe 100644 --- a/src/USER-SMD/compute_smd_triangle_vertices.h +++ b/src/USER-SMD/compute_smd_triangle_vertices.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDTriangleVertices : public Compute { double **outputVector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_ulsph_effm.h b/src/USER-SMD/compute_smd_ulsph_effm.h index 9d46ebee3b..fef821a919 100644 --- a/src/USER-SMD/compute_smd_ulsph_effm.h +++ b/src/USER-SMD/compute_smd_ulsph_effm.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMD_Ulsph_Effm : public Compute { double *dt_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_ulsph_num_neighs.h b/src/USER-SMD/compute_smd_ulsph_num_neighs.h index 7ca7096c25..c4591eba1d 100644 --- a/src/USER-SMD/compute_smd_ulsph_num_neighs.h +++ b/src/USER-SMD/compute_smd_ulsph_num_neighs.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDULSPHNumNeighs : public Compute { double *numNeighsOutput; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_ulsph_strain.h b/src/USER-SMD/compute_smd_ulsph_strain.h index f047918bd0..db516caf9d 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain.h +++ b/src/USER-SMD/compute_smd_ulsph_strain.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDULSPHstrain : public Compute { double **strainVector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_ulsph_strain_rate.h b/src/USER-SMD/compute_smd_ulsph_strain_rate.h index 16bc888288..257853e5d1 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain_rate.h +++ b/src/USER-SMD/compute_smd_ulsph_strain_rate.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDULSPHStrainRate : public Compute { double **strain_rate_array; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_ulsph_stress.h b/src/USER-SMD/compute_smd_ulsph_stress.h index 0e923a853d..17a23c0af7 100644 --- a/src/USER-SMD/compute_smd_ulsph_stress.h +++ b/src/USER-SMD/compute_smd_ulsph_stress.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -49,7 +48,7 @@ class ComputeSMDULSPHStress : public Compute { double **stress_array; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/compute_smd_vol.h b/src/USER-SMD/compute_smd_vol.h index ed3979915d..08d6db7c18 100644 --- a/src/USER-SMD/compute_smd_vol.h +++ b/src/USER-SMD/compute_smd_vol.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -50,7 +49,7 @@ class ComputeSMDVol : public Compute { double *volVector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/fix_smd_adjust_dt.h b/src/USER-SMD/fix_smd_adjust_dt.h index b27e89d114..3c1e8c9b3b 100644 --- a/src/USER-SMD/fix_smd_adjust_dt.h +++ b/src/USER-SMD/fix_smd_adjust_dt.h @@ -35,26 +35,25 @@ FixStyle(smd/adjust_dt,FixSMDTlsphDtReset); namespace LAMMPS_NS { -class FixSMDTlsphDtReset: public Fix { -public: - FixSMDTlsphDtReset(class LAMMPS *, int, char **); - ~FixSMDTlsphDtReset() { - } - int setmask(); - void init(); - void setup(int); - void initial_integrate(int); - void end_of_step(); - double compute_scalar(); - void write_restart(FILE *); - void restart(char *); +class FixSMDTlsphDtReset : public Fix { + public: + FixSMDTlsphDtReset(class LAMMPS *, int, char **); + ~FixSMDTlsphDtReset() {} + int setmask(); + void init(); + void setup(int); + void initial_integrate(int); + void end_of_step(); + double compute_scalar(); + void write_restart(FILE *); + void restart(char *); -private: - double safety_factor; - double dt, t_elapsed; + private: + double safety_factor; + double dt, t_elapsed; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/fix_smd_integrate_tlsph.h b/src/USER-SMD/fix_smd_integrate_tlsph.h index 594b2b1f83..4342ec3658 100644 --- a/src/USER-SMD/fix_smd_integrate_tlsph.h +++ b/src/USER-SMD/fix_smd_integrate_tlsph.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -36,28 +35,28 @@ FixStyle(smd/integrate_tlsph,FixSMDIntegrateTlsph); namespace LAMMPS_NS { -class FixSMDIntegrateTlsph: public Fix { - friend class Neighbor; - friend class PairTlsph; -public: - FixSMDIntegrateTlsph(class LAMMPS *, int, char **); - virtual ~FixSMDIntegrateTlsph() { - } - int setmask(); - virtual void init(); - virtual void initial_integrate(int); - virtual void final_integrate(); - virtual void reset_dt(); +class FixSMDIntegrateTlsph : public Fix { + friend class Neighbor; + friend class PairTlsph; -protected: - double dtv, dtf, vlimit, vlimitsq; - int mass_require; - bool xsphFlag; + public: + FixSMDIntegrateTlsph(class LAMMPS *, int, char **); + virtual ~FixSMDIntegrateTlsph() {} + int setmask(); + virtual void init(); + virtual void initial_integrate(int); + virtual void final_integrate(); + virtual void reset_dt(); - class Pair *pair; + protected: + double dtv, dtf, vlimit, vlimitsq; + int mass_require; + bool xsphFlag; + + class Pair *pair; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/fix_smd_integrate_ulsph.h b/src/USER-SMD/fix_smd_integrate_ulsph.h index 29e3f849e2..c3d9af8263 100644 --- a/src/USER-SMD/fix_smd_integrate_ulsph.h +++ b/src/USER-SMD/fix_smd_integrate_ulsph.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -47,18 +46,19 @@ class FixSMDIntegrateUlsph : public Fix { private: class NeighList *list; + protected: - double dtv,dtf, vlimit, vlimitsq; + double dtv, dtf, vlimit, vlimitsq; int mass_require; bool xsphFlag; bool adjust_radius_flag; double adjust_radius_factor; - int min_nn, max_nn; // number of SPH neighbors should lie within this interval + int min_nn, max_nn; // number of SPH neighbors should lie within this interval class Pair *pair; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/fix_smd_move_triangulated_surface.h b/src/USER-SMD/fix_smd_move_triangulated_surface.h index d0a20c914c..9d850a178a 100644 --- a/src/USER-SMD/fix_smd_move_triangulated_surface.h +++ b/src/USER-SMD/fix_smd_move_triangulated_surface.h @@ -31,33 +31,33 @@ FixStyle(smd/move_tri_surf,FixSMDMoveTriSurf); #ifndef LMP_FIX_SMD_INTEGRATE_TRIANGULAR_SURFACE_H #define LMP_FIX_SMD_INTEGRATE_TRIANGULAR_SURFACE_H -#include #include "fix.h" +#include namespace LAMMPS_NS { -class FixSMDMoveTriSurf: public Fix { -public: - FixSMDMoveTriSurf(class LAMMPS *, int, char **); - ~FixSMDMoveTriSurf(); - int setmask(); - virtual void init(); - virtual void initial_integrate(int); - void reset_dt(); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); +class FixSMDMoveTriSurf : public Fix { + public: + FixSMDMoveTriSurf(class LAMMPS *, int, char **); + ~FixSMDMoveTriSurf(); + int setmask(); + virtual void init(); + virtual void initial_integrate(int); + void reset_dt(); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); -protected: - double dtv; - bool linearFlag, wiggleFlag, rotateFlag; - double vx, vy, vz; - Eigen::Vector3d rotation_axis, origin; - double rotation_period; - Eigen::Matrix3d u_cross, uxu; - double wiggle_travel, wiggle_max_travel, wiggle_direction; + protected: + double dtv; + bool linearFlag, wiggleFlag, rotateFlag; + double vx, vy, vz; + Eigen::Vector3d rotation_axis, origin; + double rotation_period; + Eigen::Matrix3d u_cross, uxu; + double wiggle_travel, wiggle_max_travel, wiggle_direction; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/fix_smd_setvel.h b/src/USER-SMD/fix_smd_setvel.h index fa82452060..277fd6a390 100644 --- a/src/USER-SMD/fix_smd_setvel.h +++ b/src/USER-SMD/fix_smd_setvel.h @@ -49,19 +49,19 @@ class FixSMDSetVel : public Fix { double memory_usage(); private: - double xvalue,yvalue,zvalue; - int varflag,iregion; - char *xstr,*ystr,*zstr; + double xvalue, yvalue, zvalue; + int varflag, iregion; + char *xstr, *ystr, *zstr; char *idregion; - int xvar,yvar,zvar,xstyle,ystyle,zstyle; - double foriginal[3],foriginal_all[3]; + int xvar, yvar, zvar, xstyle, ystyle, zstyle; + double foriginal[3], foriginal_all[3]; int force_flag; int maxatom; double **sforce; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h index 64e573a7ba..d369812c4f 100644 --- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h +++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h @@ -24,7 +24,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ - #ifdef FIX_CLASS // clang-format off FixStyle(SMD_TLSPH_NEIGHBORS,FixSMD_TLSPH_ReferenceConfiguration); @@ -38,48 +37,46 @@ FixStyle(SMD_TLSPH_NEIGHBORS,FixSMD_TLSPH_ReferenceConfiguration); namespace LAMMPS_NS { -class FixSMD_TLSPH_ReferenceConfiguration: public Fix { - friend class Neighbor; - friend class PairTlsph; +class FixSMD_TLSPH_ReferenceConfiguration : public Fix { + friend class Neighbor; + friend class PairTlsph; -public: - FixSMD_TLSPH_ReferenceConfiguration(class LAMMPS *, int, char **); - ~FixSMD_TLSPH_ReferenceConfiguration(); - int setmask(); - void init(); - void setup(int); - void pre_exchange(); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); + public: + FixSMD_TLSPH_ReferenceConfiguration(class LAMMPS *, int, char **); + ~FixSMD_TLSPH_ReferenceConfiguration(); + int setmask(); + void init(); + void setup(int); + void pre_exchange(); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); - double memory_usage(); - void grow_arrays(int); - void copy_arrays(int, int, int); - int pack_exchange(int, double *); - int unpack_exchange(int, double *); - int pack_restart(int, double *); - void unpack_restart(int, int); - int size_restart(int); - int maxsize_restart(); + double memory_usage(); + void grow_arrays(int); + void copy_arrays(int, int, int); + int pack_exchange(int, double *); + int unpack_exchange(int, double *); + int pack_restart(int, double *); + void unpack_restart(int, int); + int size_restart(int); + int maxsize_restart(); - bool crack_exclude(int i, int j); - bool get_line_intersection(int i, int j); + bool crack_exclude(int i, int j); + bool get_line_intersection(int i, int j); -protected: - int updateFlag; // flag to update reference configuration - int nmax; - int maxpartner; - int *npartner; // # of touching partners of each atom - tagint **partner; // global atom IDs for the partners - float **wfd_list, **wf_list, **energy_per_bond; - float **degradation_ij; // per-pair interaction degradation status - - class Pair *pair; + protected: + int updateFlag; // flag to update reference configuration + int nmax; + int maxpartner; + int *npartner; // # of touching partners of each atom + tagint **partner; // global atom IDs for the partners + float **wfd_list, **wf_list, **energy_per_bond; + float **degradation_ij; // per-pair interaction degradation status + class Pair *pair; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-SMD/fix_smd_wall_surface.h b/src/USER-SMD/fix_smd_wall_surface.h index f29d743d26..b0c6883a8f 100644 --- a/src/USER-SMD/fix_smd_wall_surface.h +++ b/src/USER-SMD/fix_smd_wall_surface.h @@ -24,27 +24,26 @@ FixStyle(smd/wall_surface,FixSMDWallSurface); namespace LAMMPS_NS { -class FixSMDWallSurface: public Fix { +class FixSMDWallSurface : public Fix { -public: - FixSMDWallSurface(class LAMMPS *, int, char **); - virtual ~FixSMDWallSurface(); - int setmask(); - void init(); - void setup(int); - void min_setup(int); + public: + FixSMDWallSurface(class LAMMPS *, int, char **); + virtual ~FixSMDWallSurface(); + int setmask(); + void init(); + void setup(int); + void min_setup(int); - void read_triangles(int pass); + void read_triangles(int pass); -private: - int first; // flag for first time initialization - double sublo[3], subhi[3]; // epsilon-extended proc sub-box for adding atoms; - char *filename; - int wall_particle_type; - int wall_molecule_id; + private: + int first; // flag for first time initialization + double sublo[3], subhi[3]; // epsilon-extended proc sub-box for adding atoms; + char *filename; + int wall_particle_type; + int wall_molecule_id; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-SMD/pair_smd_hertz.h b/src/USER-SMD/pair_smd_hertz.h index fbe634d143..b9ec92de78 100644 --- a/src/USER-SMD/pair_smd_hertz.h +++ b/src/USER-SMD/pair_smd_hertz.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -53,17 +52,16 @@ class PairHertz : public Pair { double **bulkmodulus; double **kn; - double *onerad_dynamic,*onerad_frozen; - double *maxrad_dynamic,*maxrad_frozen; + double *onerad_dynamic, *onerad_frozen; + double *maxrad_dynamic, *maxrad_frozen; double scale; - double stable_time_increment; // stable time step size + double stable_time_increment; // stable time step size void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-SMD/pair_smd_tlsph.h b/src/USER-SMD/pair_smd_tlsph.h index 2c191db74b..a64c42ce78 100644 --- a/src/USER-SMD/pair_smd_tlsph.h +++ b/src/USER-SMD/pair_smd_tlsph.h @@ -36,169 +36,178 @@ PairStyle(smd/tlsph,PairTlsph); namespace LAMMPS_NS { -class PairTlsph: public Pair { -public: +class PairTlsph : public Pair { + public: + PairTlsph(class LAMMPS *); + virtual ~PairTlsph(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void init_style(); + void init_list(int, class NeighList *); + void write_restart_settings(FILE *) {} + void read_restart_settings(FILE *) {} + virtual double memory_usage(); + void compute_shape_matrix(void); + void material_model(void); + void *extract(const char *, int &); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + void AssembleStress(); - PairTlsph(class LAMMPS *); - virtual ~PairTlsph(); - virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - double init_one(int, int); - void init_style(); - void init_list(int, class NeighList *); - void write_restart_settings(FILE *) { - } - void read_restart_settings(FILE *) { - } - virtual double memory_usage(); - void compute_shape_matrix(void); - void material_model(void); - void *extract(const char *, int &); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); - void AssembleStress(); + void PreCompute(); + void ComputeForces(int eflag, int vflag); + void effective_longitudinal_modulus(const int itype, const double dt, const double d_iso, + const double p_rate, const Eigen::Matrix3d d_dev, + const Eigen::Matrix3d sigma_dev_rate, const double damage, + double &K_eff, double &mu_eff, double &M_eff); - void PreCompute(); - void ComputeForces(int eflag, int vflag); - void effective_longitudinal_modulus(const int itype, const double dt, const double d_iso, const double p_rate, - const Eigen::Matrix3d d_dev, const Eigen::Matrix3d sigma_dev_rate, const double damage, double &K_eff, double &mu_eff, double &M_eff); + void ComputePressure(const int i, const double rho, const double mass_specific_energy, + const double vol_specific_energy, const double pInitial, const double d_iso, + double &pFinal, double &p_rate); + void ComputeStressDeviator(const int i, const Eigen::Matrix3d sigmaInitial_dev, + const Eigen::Matrix3d d_dev, Eigen::Matrix3d &sigmaFinal_dev, + Eigen::Matrix3d &sigma_dev_rate, double &plastic_strain_increment); + void ComputeDamage(const int i, const Eigen::Matrix3d strain, const Eigen::Matrix3d sigmaFinal, + Eigen::Matrix3d &sigma_damaged); - void ComputePressure(const int i, const double rho, const double mass_specific_energy, const double vol_specific_energy, - const double pInitial, const double d_iso, double &pFinal, double &p_rate); - void ComputeStressDeviator(const int i, const Eigen::Matrix3d sigmaInitial_dev, const Eigen::Matrix3d d_dev, Eigen::Matrix3d &sigmaFinal_dev, - Eigen::Matrix3d &sigma_dev_rate, double &plastic_strain_increment); - void ComputeDamage(const int i, const Eigen::Matrix3d strain, const Eigen::Matrix3d sigmaFinal, Eigen::Matrix3d &sigma_damaged); + protected: + void allocate(); + char *suffix; - -protected: - void allocate(); - char *suffix; - - /* + /* * per-type arrays */ - int *strengthModel, *eos; - double *onerad_dynamic, *onerad_frozen, *maxrad_dynamic, *maxrad_frozen; + int *strengthModel, *eos; + double *onerad_dynamic, *onerad_frozen, *maxrad_dynamic, *maxrad_frozen; - /* + /* * per atom arrays */ - Eigen::Matrix3d *K, *PK1, *Fdot, *Fincr; - Eigen::Matrix3d *R; // rotation matrix - Eigen::Matrix3d *FincrInv; - Eigen::Matrix3d *D, *W; // strain rate and spin tensor - Eigen::Vector3d *smoothVelDifference; - Eigen::Matrix3d *CauchyStress; - double *detF, *particle_dt; - double *hourglass_error; - int *numNeighsRefConfig; + Eigen::Matrix3d *K, *PK1, *Fdot, *Fincr; + Eigen::Matrix3d *R; // rotation matrix + Eigen::Matrix3d *FincrInv; + Eigen::Matrix3d *D, *W; // strain rate and spin tensor + Eigen::Vector3d *smoothVelDifference; + Eigen::Matrix3d *CauchyStress; + double *detF, *particle_dt; + double *hourglass_error; + int *numNeighsRefConfig; - int nmax; // max number of atoms on this proc - double hMin; // minimum kernel radius for two particles - double dtCFL; - double dtRelative; // relative velocity of two particles, divided by sound speed - int updateFlag; - double update_threshold; // updateFlage is set to one if the relative displacement of a pair exceeds update_threshold - double cut_comm; + int nmax; // max number of atoms on this proc + double hMin; // minimum kernel radius for two particles + double dtCFL; + double dtRelative; // relative velocity of two particles, divided by sound speed + int updateFlag; + double + update_threshold; // updateFlage is set to one if the relative displacement of a pair exceeds update_threshold + double cut_comm; - enum { - UPDATE_NONE = 5000, UPDATE_CONSTANT_THRESHOLD = 5001, UPDATE_PAIRWISE_RATIO = 5002, - }; + enum { + UPDATE_NONE = 5000, + UPDATE_CONSTANT_THRESHOLD = 5001, + UPDATE_PAIRWISE_RATIO = 5002, + }; - enum { - LINEAR_DEFGRAD = 0, - STRENGTH_LINEAR = 1, - STRENGTH_LINEAR_PLASTIC = 2, - STRENGTH_JOHNSON_COOK = 3, - STRENGTH_NONE = 4, - EOS_LINEAR = 5, - EOS_SHOCK = 6, - EOS_POLYNOMIAL = 7, - EOS_NONE = 8, - REFERENCE_DENSITY = 9, - YOUNGS_MODULUS = 10, - POISSON_RATIO = 11, - HOURGLASS_CONTROL_AMPLITUDE = 12, - HEAT_CAPACITY = 13, - LAME_LAMBDA = 14, - SHEAR_MODULUS = 15, - M_MODULUS = 16, - SIGNAL_VELOCITY = 17, - BULK_MODULUS = 18, - VISCOSITY_Q1 = 19, - VISCOSITY_Q2 = 20, - YIELD_STRESS = 21, - FAILURE_MAX_PLASTIC_STRAIN_THRESHOLD = 22, - JC_A = 23, - JC_B = 24, - JC_a = 25, - JC_C = 26, - JC_epdot0 = 27, - JC_T0 = 28, - JC_Tmelt = 29, - JC_M = 30, - EOS_SHOCK_C0 = 31, - EOS_SHOCK_S = 32, - EOS_SHOCK_GAMMA = 33, - HARDENING_PARAMETER = 34, - FAILURE_MAX_PRINCIPAL_STRAIN_THRESHOLD = 35, - FAILURE_MAX_PRINCIPAL_STRESS_THRESHOLD = 36, - FAILURE_MAX_PAIRWISE_STRAIN_THRESHOLD = 37, - EOS_POLYNOMIAL_C0 = 38, - EOS_POLYNOMIAL_C1 = 39, - EOS_POLYNOMIAL_C2 = 40, - EOS_POLYNOMIAL_C3 = 41, - EOS_POLYNOMIAL_C4 = 42, - EOS_POLYNOMIAL_C5 = 43, - EOS_POLYNOMIAL_C6 = 44, + enum { + LINEAR_DEFGRAD = 0, + STRENGTH_LINEAR = 1, + STRENGTH_LINEAR_PLASTIC = 2, + STRENGTH_JOHNSON_COOK = 3, + STRENGTH_NONE = 4, + EOS_LINEAR = 5, + EOS_SHOCK = 6, + EOS_POLYNOMIAL = 7, + EOS_NONE = 8, + REFERENCE_DENSITY = 9, + YOUNGS_MODULUS = 10, + POISSON_RATIO = 11, + HOURGLASS_CONTROL_AMPLITUDE = 12, + HEAT_CAPACITY = 13, + LAME_LAMBDA = 14, + SHEAR_MODULUS = 15, + M_MODULUS = 16, + SIGNAL_VELOCITY = 17, + BULK_MODULUS = 18, + VISCOSITY_Q1 = 19, + VISCOSITY_Q2 = 20, + YIELD_STRESS = 21, + FAILURE_MAX_PLASTIC_STRAIN_THRESHOLD = 22, + JC_A = 23, + JC_B = 24, + JC_a = 25, + JC_C = 26, + JC_epdot0 = 27, + JC_T0 = 28, + JC_Tmelt = 29, + JC_M = 30, + EOS_SHOCK_C0 = 31, + EOS_SHOCK_S = 32, + EOS_SHOCK_GAMMA = 33, + HARDENING_PARAMETER = 34, + FAILURE_MAX_PRINCIPAL_STRAIN_THRESHOLD = 35, + FAILURE_MAX_PRINCIPAL_STRESS_THRESHOLD = 36, + FAILURE_MAX_PAIRWISE_STRAIN_THRESHOLD = 37, + EOS_POLYNOMIAL_C0 = 38, + EOS_POLYNOMIAL_C1 = 39, + EOS_POLYNOMIAL_C2 = 40, + EOS_POLYNOMIAL_C3 = 41, + EOS_POLYNOMIAL_C4 = 42, + EOS_POLYNOMIAL_C5 = 43, + EOS_POLYNOMIAL_C6 = 44, - FAILURE_JC_D1 = 45, - FAILURE_JC_D2 = 46, - FAILURE_JC_D3 = 47, - FAILURE_JC_D4 = 48, - FAILURE_JC_EPDOT0 = 49, + FAILURE_JC_D1 = 45, + FAILURE_JC_D2 = 46, + FAILURE_JC_D3 = 47, + FAILURE_JC_D4 = 48, + FAILURE_JC_EPDOT0 = 49, - CRITICAL_ENERGY_RELEASE_RATE = 50, + CRITICAL_ENERGY_RELEASE_RATE = 50, - MAX_KEY_VALUE = 51 - }; + MAX_KEY_VALUE = 51 + }; - struct failure_types { // this is defined per type and determines which failure/damage model is active - bool failure_none; - bool failure_max_principal_strain; - bool failure_max_principal_stress; - bool failure_max_plastic_strain; - bool failure_johnson_cook; - bool failure_max_pairwise_strain; - bool integration_point_wise; // true if failure model applies to stress/strain state of integration point - bool failure_energy_release_rate; + struct + failure_types { // this is defined per type and determines which failure/damage model is active + bool failure_none; + bool failure_max_principal_strain; + bool failure_max_principal_stress; + bool failure_max_plastic_strain; + bool failure_johnson_cook; + bool failure_max_pairwise_strain; + bool + integration_point_wise; // true if failure model applies to stress/strain state of integration point + bool failure_energy_release_rate; - failure_types() { - failure_none = true; - failure_max_principal_strain = false; - failure_max_principal_stress = false; - failure_max_plastic_strain = false; - failure_johnson_cook = false; - failure_max_pairwise_strain = false; - integration_point_wise = false; - failure_energy_release_rate = false; - //printf("constructed failure type\n"); - } - }; - failure_types *failureModel; + failure_types() + { + failure_none = true; + failure_max_principal_strain = false; + failure_max_principal_stress = false; + failure_max_plastic_strain = false; + failure_johnson_cook = false; + failure_max_pairwise_strain = false; + integration_point_wise = false; + failure_energy_release_rate = false; + //printf("constructed failure type\n"); + } + }; + failure_types *failureModel; - int ifix_tlsph; - int update_method; + int ifix_tlsph; + int update_method; - class FixSMD_TLSPH_ReferenceConfiguration *fix_tlsph_reference_configuration; + class FixSMD_TLSPH_ReferenceConfiguration *fix_tlsph_reference_configuration; -private: - double **Lookup; // holds per-type material parameters for the quantities defined in enum statement above. - bool first; // if first is true, do not perform any computations, because reference configuration is not ready yet. + private: + double ** + Lookup; // holds per-type material parameters for the quantities defined in enum statement above. + bool + first; // if first is true, do not perform any computations, because reference configuration is not ready yet. }; -} +} // namespace LAMMPS_NS #endif #endif @@ -221,4 +230,3 @@ private: * Blei: rho = 11.34e-6, c0=2000, s=1.46, Gamma=2.77 * Stahl 1403: rho = 7.86e-3, c=4569, s=1.49, Gamma=2.17 */ - diff --git a/src/USER-SMD/pair_smd_triangulated_surface.h b/src/USER-SMD/pair_smd_triangulated_surface.h index fb2f4e1c35..71995d04c0 100644 --- a/src/USER-SMD/pair_smd_triangulated_surface.h +++ b/src/USER-SMD/pair_smd_triangulated_surface.h @@ -9,7 +9,6 @@ * * ----------------------------------------------------------------------- */ - /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -35,7 +34,6 @@ PairStyle(smd/tri_surface,PairTriSurf); #include "pair.h" #include - namespace LAMMPS_NS { class PairTriSurf : public Pair { @@ -49,8 +47,9 @@ class PairTriSurf : public Pair { void init_style(); void init_list(int, class NeighList *); virtual double memory_usage(); - void PointTriangleDistance(const Eigen::Vector3d P, const Eigen::Vector3d TRI1, const Eigen::Vector3d TRI2, const Eigen::Vector3d TRI3, - Eigen::Vector3d &CP, double &dist); + void PointTriangleDistance(const Eigen::Vector3d P, const Eigen::Vector3d TRI1, + const Eigen::Vector3d TRI2, const Eigen::Vector3d TRI3, + Eigen::Vector3d &CP, double &dist); double clamp(const double a, const double min, const double max); void *extract(const char *, int &); @@ -58,16 +57,16 @@ class PairTriSurf : public Pair { double **bulkmodulus; double **kn; - double *onerad_dynamic,*onerad_frozen; - double *maxrad_dynamic,*maxrad_frozen; + double *onerad_dynamic, *onerad_frozen; + double *maxrad_dynamic, *maxrad_frozen; double scale; - double stable_time_increment; // stable time step size + double stable_time_increment; // stable time step size void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SMD/pair_smd_ulsph.h b/src/USER-SMD/pair_smd_ulsph.h index 9d8e2b7d71..3af6bd68e0 100644 --- a/src/USER-SMD/pair_smd_ulsph.h +++ b/src/USER-SMD/pair_smd_ulsph.h @@ -36,101 +36,98 @@ PairStyle(smd/ulsph,PairULSPH); namespace LAMMPS_NS { -class PairULSPH: public Pair { -public: - PairULSPH(class LAMMPS *); - virtual ~PairULSPH(); - virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - double init_one(int, int); - void init_style(); - void init_list(int, class NeighList *); - virtual double memory_usage(); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); - void AssembleStressTensor(); - void *extract(const char *, int &); - void PreCompute(); - void PreCompute_DensitySummation(); - double effective_shear_modulus(const Eigen::Matrix3d d_dev, const Eigen::Matrix3d deltaStressDev, const double dt, const int itype); +class PairULSPH : public Pair { + public: + PairULSPH(class LAMMPS *); + virtual ~PairULSPH(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void init_style(); + void init_list(int, class NeighList *); + virtual double memory_usage(); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + void AssembleStressTensor(); + void *extract(const char *, int &); + void PreCompute(); + void PreCompute_DensitySummation(); + double effective_shear_modulus(const Eigen::Matrix3d d_dev, const Eigen::Matrix3d deltaStressDev, + const double dt, const int itype); - Eigen::Vector3d ComputeHourglassForce(const int i, const int itype, const int j, const int jtype, const Eigen::Vector3d dv, - const Eigen::Vector3d xij, const Eigen::Vector3d g, const double c_ij, const double mu_ij, const double rho_ij); + Eigen::Vector3d ComputeHourglassForce(const int i, const int itype, const int j, const int jtype, + const Eigen::Vector3d dv, const Eigen::Vector3d xij, + const Eigen::Vector3d g, const double c_ij, + const double mu_ij, const double rho_ij); -protected: + protected: + double *c0_type; // reference speed of sound defined per particle type + double *rho0; // reference mass density per type + double *Q1; // linear artificial viscosity coeff + int *eos, *viscosity, *strength; // eos and strength material models + double **artificial_pressure; // true/false: use Monaghan's artificial pressure correction? + double **artificial_stress; // artificial stress amplitude - double *c0_type; // reference speed of sound defined per particle type - double *rho0; // reference mass density per type - double *Q1; // linear artificial viscosity coeff - int *eos, *viscosity, *strength; // eos and strength material models - double **artificial_pressure; // true/false: use Monaghan's artificial pressure correction? - double **artificial_stress; // artificial stress amplitude + double *onerad_dynamic, *onerad_frozen; + double *maxrad_dynamic, *maxrad_frozen; - double *onerad_dynamic, *onerad_frozen; - double *maxrad_dynamic, *maxrad_frozen; + void allocate(); - void allocate(); + int nmax; // max number of atoms on this proc + int *numNeighs; + Eigen::Matrix3d *K; + double *shepardWeight, *c0, *rho; + Eigen::Vector3d *smoothVel; + Eigen::Matrix3d *stressTensor, *L, *F; - int nmax; // max number of atoms on this proc - int *numNeighs; - Eigen::Matrix3d *K; - double *shepardWeight, *c0, *rho; - Eigen::Vector3d *smoothVel; - Eigen::Matrix3d *stressTensor, *L, *F; + double dtCFL; - double dtCFL; + private: + // enumerate EOSs. MUST BE IN THE RANGE [1000, 2000) + enum { + EOS_LINEAR = 1000, + EOS_PERFECT_GAS = 1001, + EOS_TAIT = 1002, + }; -private: + // enumerate physical viscosity models. MUST BE IN THE RANGE [2000, 3000) + enum { VISCOSITY_NEWTON = 2000 }; - // enumerate EOSs. MUST BE IN THE RANGE [1000, 2000) - enum { - EOS_LINEAR = 1000, EOS_PERFECT_GAS = 1001, EOS_TAIT = 1002, - }; + // enumerate strength models. MUST BE IN THE RANGE [3000, 4000) + enum { STRENGTH_LINEAR = 3000, STRENGTH_LINEAR_PLASTIC = 3001 }; - // enumerate physical viscosity models. MUST BE IN THE RANGE [2000, 3000) - enum { - VISCOSITY_NEWTON = 2000 - }; + // enumerate some quantitities and associate these with integer values such that they can be used for lookup in an array structure + enum { + NONE = 0, + BULK_MODULUS = 1, + HOURGLASS_CONTROL_AMPLITUDE = 2, + EOS_TAIT_EXPONENT = 3, + REFERENCE_SOUNDSPEED = 4, + REFERENCE_DENSITY = 5, + EOS_PERFECT_GAS_GAMMA = 6, + SHEAR_MODULUS = 7, + YIELD_STRENGTH = 8, + YOUNGS_MODULUS = 9, + POISSON_RATIO = 10, + LAME_LAMBDA = 11, + HEAT_CAPACITY = 12, + M_MODULUS = 13, + HARDENING_PARAMETER = 14, + VISCOSITY_MU = 15, + MAX_KEY_VALUE = 16 + }; + double ** + Lookup; // holds per-type material parameters for the quantities defined in enum statement above. - // enumerate strength models. MUST BE IN THE RANGE [3000, 4000) - enum { - STRENGTH_LINEAR = 3000, STRENGTH_LINEAR_PLASTIC = 3001 - }; - - // enumerate some quantitities and associate these with integer values such that they can be used for lookup in an array structure - enum { - NONE = 0, - BULK_MODULUS = 1, - HOURGLASS_CONTROL_AMPLITUDE = 2, - EOS_TAIT_EXPONENT = 3, - REFERENCE_SOUNDSPEED = 4, - REFERENCE_DENSITY = 5, - EOS_PERFECT_GAS_GAMMA = 6, - SHEAR_MODULUS = 7, - YIELD_STRENGTH = 8, - YOUNGS_MODULUS = 9, - POISSON_RATIO = 10, - LAME_LAMBDA = 11, - HEAT_CAPACITY = 12, - M_MODULUS = 13, - HARDENING_PARAMETER = 14, - VISCOSITY_MU = 15, - MAX_KEY_VALUE = 16 - }; - double **Lookup; // holds per-type material parameters for the quantities defined in enum statement above. - - bool velocity_gradient_required; - int updateFlag; // indicates if any relative particle pair movement is significant compared to smoothing length - - - bool density_summation, density_continuity, velocity_gradient, gradient_correction_flag; - double *effm; + bool velocity_gradient_required; + int updateFlag; // indicates if any relative particle pair movement is significant compared to smoothing length + bool density_summation, density_continuity, velocity_gradient, gradient_correction_flag; + double *effm; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-SMD/smd_kernels.h b/src/USER-SMD/smd_kernels.h index 3bc89b7e64..67244b64d3 100644 --- a/src/USER-SMD/smd_kernels.h +++ b/src/USER-SMD/smd_kernels.h @@ -13,134 +13,142 @@ #define SMD_KERNEL_FUNCTIONS_H_ namespace SMD_Kernels { -static inline double Kernel_Wendland_Quintic_NotNormalized(const double r, const double h) { - if (r < h) { - double q = 2.0 * r / h; - return pow(1.0 - 0.5 * q, 4) * (2.0 * q + 1.0); - } else { - return 0.0; - } +static inline double Kernel_Wendland_Quintic_NotNormalized(const double r, const double h) +{ + if (r < h) { + double q = 2.0 * r / h; + return pow(1.0 - 0.5 * q, 4) * (2.0 * q + 1.0); + } else { + return 0.0; + } } -static inline double Kernel_Cubic_Spline(const double r, const double h) { - double q = 2.0 * r / h; - if (q > 2.0) { - return 0.0; - } else if ((q <= 2.0) && (q > 1.0)) { - return pow(2.0 - q, 3.0) / 6.0; - } else if ((q >= 0.0) && (q <= 1.0)) { - return 2. / 3. - q * q + 0.5 * q * q * q; - } else { - return 0.0; - } +static inline double Kernel_Cubic_Spline(const double r, const double h) +{ + double q = 2.0 * r / h; + if (q > 2.0) { + return 0.0; + } else if ((q <= 2.0) && (q > 1.0)) { + return pow(2.0 - q, 3.0) / 6.0; + } else if ((q >= 0.0) && (q <= 1.0)) { + return 2. / 3. - q * q + 0.5 * q * q * q; + } else { + return 0.0; + } } -static inline double Kernel_Barbara(const double r, const double h) { - double arg = (1.570796327 * (r + h)) / h; - double hsq = h * h; - //wf = (1.680351548 * (cos(arg) + 1.)) / hsq; - return -2.639490040 * sin(arg) / (hsq * h); +static inline double Kernel_Barbara(const double r, const double h) +{ + double arg = (1.570796327 * (r + h)) / h; + double hsq = h * h; + //wf = (1.680351548 * (cos(arg) + 1.)) / hsq; + return -2.639490040 * sin(arg) / (hsq * h); } -static inline void spiky_kernel_and_derivative(const double h, const double r, const int dimension, double &wf, double &wfd) { +static inline void spiky_kernel_and_derivative(const double h, const double r, const int dimension, + double &wf, double &wfd) +{ - /* + /* * Spiky kernel */ - if (r > h) { - printf("r=%f > h=%f in Spiky kernel\n", r, h); - wf = wfd = 0.0; - return; - } + if (r > h) { + printf("r=%f > h=%f in Spiky kernel\n", r, h); + wf = wfd = 0.0; + return; + } - double hr = h - r; // [m] - if (dimension == 2) { - double n = 0.3141592654e0 * h * h * h * h * h; // [m^5] - wfd = -3.0e0 * hr * hr / n; // [m*m/m^5] = [1/m^3] ==> correct for dW/dr in 2D - wf = -0.333333333333e0 * hr * wfd; // [m/m^3] ==> [1/m^2] correct for W in 2D - } else { - wfd = -14.0323944878e0 * hr * hr / (h * h * h * h * h * h); // [1/m^4] ==> correct for dW/dr in 3D - wf = -0.333333333333e0 * hr * wfd; // [m/m^4] ==> [1/m^3] correct for W in 3D - } - - // alternative formulation -// double hr = h - r; -// -// /* -// * Spiky kernel -// */ -// -// if (domain->dimension == 2) { -// double h5 = h * h * h * h * h; -// wf = 3.183098861e0 * hr * hr * hr / h5; -// wfd = -9.549296583 * hr * hr / h5; -// -// } else { -// double h6 = h * h * h * h * h * h; -// wf = 4.774648292 * hr * hr * hr / h6; -// wfd = -14.32394487 * hr * hr / h6; -// } -// } + double hr = h - r; // [m] + if (dimension == 2) { + double n = 0.3141592654e0 * h * h * h * h * h; // [m^5] + wfd = -3.0e0 * hr * hr / n; // [m*m/m^5] = [1/m^3] ==> correct for dW/dr in 2D + wf = -0.333333333333e0 * hr * wfd; // [m/m^3] ==> [1/m^2] correct for W in 2D + } else { + wfd = -14.0323944878e0 * hr * hr / + (h * h * h * h * h * h); // [1/m^4] ==> correct for dW/dr in 3D + wf = -0.333333333333e0 * hr * wfd; // [m/m^4] ==> [1/m^3] correct for W in 3D + } + // alternative formulation + // double hr = h - r; + // + // /* + // * Spiky kernel + // */ + // + // if (domain->dimension == 2) { + // double h5 = h * h * h * h * h; + // wf = 3.183098861e0 * hr * hr * hr / h5; + // wfd = -9.549296583 * hr * hr / h5; + // + // } else { + // double h6 = h * h * h * h * h * h; + // wf = 4.774648292 * hr * hr * hr / h6; + // wfd = -14.32394487 * hr * hr / h6; + // } + // } } -static inline void barbara_kernel_and_derivative(const double h, const double r, const int dimension, double &wf, double &wfd) { +static inline void barbara_kernel_and_derivative(const double h, const double r, + const int dimension, double &wf, double &wfd) +{ - /* + /* * Barbara kernel */ - double arg = (1.570796327 * (r + h)) / h; - double hsq = h * h; + double arg = (1.570796327 * (r + h)) / h; + double hsq = h * h; - if (r > h) { - printf("r = %f > h = %f in barbara kernel function\n", r, h); - exit(1); - //wf = wfd = 0.0; - //return; - } + if (r > h) { + printf("r = %f > h = %f in barbara kernel function\n", r, h); + exit(1); + //wf = wfd = 0.0; + //return; + } - if (dimension == 2) { - wf = (1.680351548 * (cos(arg) + 1.)) / hsq; - wfd = -2.639490040 * sin(arg) / (hsq * h); - } else { - wf = 2.051578323 * (cos(arg) + 1.) / (hsq * h); - wfd = -3.222611694 * sin(arg) / (hsq * hsq); - } + if (dimension == 2) { + wf = (1.680351548 * (cos(arg) + 1.)) / hsq; + wfd = -2.639490040 * sin(arg) / (hsq * h); + } else { + wf = 2.051578323 * (cos(arg) + 1.) / (hsq * h); + wfd = -3.222611694 * sin(arg) / (hsq * hsq); + } } /* * compute a normalized smoothing kernel only */ -static inline void Poly6Kernel(const double hsq, const double h, const double rsq, const int dimension, double &wf) { +static inline void Poly6Kernel(const double hsq, const double h, const double rsq, + const int dimension, double &wf) +{ - double tmp = hsq - rsq; - if (dimension == 2) { - wf = tmp * tmp * tmp / (0.7853981635e0 * hsq * hsq * hsq * hsq); - } else { - wf = tmp * tmp * tmp / (0.6382918409e0 * hsq * hsq * hsq * hsq * h); - } + double tmp = hsq - rsq; + if (dimension == 2) { + wf = tmp * tmp * tmp / (0.7853981635e0 * hsq * hsq * hsq * hsq); + } else { + wf = tmp * tmp * tmp / (0.6382918409e0 * hsq * hsq * hsq * hsq * h); + } } /* * M4 Prime Kernel */ -static inline void M4PrimeKernel(const double s, double &wf) { - if (s < 1.0) { - //wf = 1.0 - 2.5 * s * s + (3./2.) * s * s * s; - wf = 1.0 - s * s *(2.5 -1.5 *s); - } else if (s < 2.0) { - //wf = 0.5 * (1.0 - s) * ((2.0 - s) * (2.0 - s)); - wf = 2.0 + (-4.0 + (2.5 - 0.5 * s)*s)*s; - } else { - wf = 0.0; - } +static inline void M4PrimeKernel(const double s, double &wf) +{ + if (s < 1.0) { + //wf = 1.0 - 2.5 * s * s + (3./2.) * s * s * s; + wf = 1.0 - s * s * (2.5 - 1.5 * s); + } else if (s < 2.0) { + //wf = 0.5 * (1.0 - s) * ((2.0 - s) * (2.0 - s)); + wf = 2.0 + (-4.0 + (2.5 - 0.5 * s) * s) * s; + } else { + wf = 0.0; + } } -} - - +} // namespace SMD_Kernels #endif /* SMD_KERNEL_FUNCTIONS_H_ */ diff --git a/src/USER-SMD/smd_material_models.h b/src/USER-SMD/smd_material_models.h index 761ac4ec8a..1f86605ac8 100644 --- a/src/USER-SMD/smd_material_models.h +++ b/src/USER-SMD/smd_material_models.h @@ -31,25 +31,33 @@ * EOS models */ void LinearEOS(double lambda, double pInitial, double d, double dt, double &pFinal, double &p_rate); -void ShockEOS(double rho, double rho0, double e, double e0, double c0, double S, double Gamma, double pInitial, double dt, - double &pFinal, double &p_rate); -void polynomialEOS(double rho, double rho0, double e, double C0, double C1, double C2, double C3, double C4, double C5, double C6, - double pInitial, double dt, double &pFinal, double &p_rate); -void TaitEOS_density(const double exponent, const double c0_reference, const double rho_reference, const double rho_current, - double &pressure, double &sound_speed); -void PerfectGasEOS(const double gamma, const double vol, const double mass, const double energy, double &pFinal__, double &c0); +void ShockEOS(double rho, double rho0, double e, double e0, double c0, double S, double Gamma, + double pInitial, double dt, double &pFinal, double &p_rate); +void polynomialEOS(double rho, double rho0, double e, double C0, double C1, double C2, double C3, + double C4, double C5, double C6, double pInitial, double dt, double &pFinal, + double &p_rate); +void TaitEOS_density(const double exponent, const double c0_reference, const double rho_reference, + const double rho_current, double &pressure, double &sound_speed); +void PerfectGasEOS(const double gamma, const double vol, const double mass, const double energy, + double &pFinal__, double &c0); /* * Material strength models */ -void LinearStrength(const double mu, const Eigen::Matrix3d sigmaInitial_dev, const Eigen::Matrix3d d_dev, const double dt, - Eigen::Matrix3d &sigmaFinal_dev__, Eigen::Matrix3d &sigma_dev_rate__); -void LinearPlasticStrength(const double G, const double yieldStress, const Eigen::Matrix3d sigmaInitial_dev, const Eigen::Matrix3d d_dev, - const double dt, Eigen::Matrix3d &sigmaFinal_dev__, Eigen::Matrix3d &sigma_dev_rate__, double &plastic_strain_increment); -void JohnsonCookStrength(const double G, const double cp, const double espec, const double A, const double B, const double a, - const double C, const double epdot0, const double T0, const double Tmelt, const double M, const double dt, const double ep, - const double epdot, const Eigen::Matrix3d sigmaInitial_dev, const Eigen::Matrix3d d_dev, Eigen::Matrix3d &sigmaFinal_dev__, - Eigen::Matrix3d &sigma_dev_rate__, double &plastic_strain_increment); +void LinearStrength(const double mu, const Eigen::Matrix3d sigmaInitial_dev, + const Eigen::Matrix3d d_dev, const double dt, Eigen::Matrix3d &sigmaFinal_dev__, + Eigen::Matrix3d &sigma_dev_rate__); +void LinearPlasticStrength(const double G, const double yieldStress, + const Eigen::Matrix3d sigmaInitial_dev, const Eigen::Matrix3d d_dev, + const double dt, Eigen::Matrix3d &sigmaFinal_dev__, + Eigen::Matrix3d &sigma_dev_rate__, double &plastic_strain_increment); +void JohnsonCookStrength(const double G, const double cp, const double espec, const double A, + const double B, const double a, const double C, const double epdot0, + const double T0, const double Tmelt, const double M, const double dt, + const double ep, const double epdot, + const Eigen::Matrix3d sigmaInitial_dev, const Eigen::Matrix3d d_dev, + Eigen::Matrix3d &sigmaFinal_dev__, Eigen::Matrix3d &sigma_dev_rate__, + double &plastic_strain_increment); /* * Damage models @@ -57,9 +65,8 @@ void JohnsonCookStrength(const double G, const double cp, const double espec, co bool IsotropicMaxStrainDamage(const Eigen::Matrix3d E, const double maxStrain); bool IsotropicMaxStressDamage(const Eigen::Matrix3d E, const double maxStrain); -double JohnsonCookFailureStrain(const double p, const Eigen::Matrix3d Sdev, const double d1, const double d2, const double d3, - const double d4, const double epdot0, const double epdot); - - +double JohnsonCookFailureStrain(const double p, const Eigen::Matrix3d Sdev, const double d1, + const double d2, const double d3, const double d4, + const double epdot0, const double epdot); #endif /* SMD_MATERIAL_MODELS_H_ */ diff --git a/src/USER-SMD/smd_math.h b/src/USER-SMD/smd_math.h index 52e7c983d5..de8658b59c 100644 --- a/src/USER-SMD/smd_math.h +++ b/src/USER-SMD/smd_math.h @@ -16,23 +16,25 @@ #include namespace SMD_Math { -static inline void LimitDoubleMagnitude(double &x, const double limit) { - /* +static inline void LimitDoubleMagnitude(double &x, const double limit) +{ + /* * if |x| exceeds limit, set x to limit with the sign of x */ - if (fabs(x) > limit) { // limit delVdotDelR to a fraction of speed of sound - x = limit * copysign(1.0, x); - } + if (fabs(x) > limit) { // limit delVdotDelR to a fraction of speed of sound + x = limit * copysign(1.0, x); + } } /* * deviator of a tensor */ -static inline Eigen::Matrix3d Deviator(const Eigen::Matrix3d M) { - Eigen::Matrix3d eye; - eye.setIdentity(); - eye *= M.trace() / 3.0; - return M - eye; +static inline Eigen::Matrix3d Deviator(const Eigen::Matrix3d M) +{ + Eigen::Matrix3d eye; + eye.setIdentity(); + eye *= M.trace() / 3.0; + return M - eye; } /* @@ -50,211 +52,230 @@ static inline Eigen::Matrix3d Deviator(const Eigen::Matrix3d M) { * obtained again from an SVD. The rotation should proper now, i.e., det(R) = +1. */ -static inline bool PolDec(Eigen::Matrix3d M, Eigen::Matrix3d &R, Eigen::Matrix3d &T, bool scaleF) { +static inline bool PolDec(Eigen::Matrix3d M, Eigen::Matrix3d &R, Eigen::Matrix3d &T, bool scaleF) +{ - Eigen::JacobiSVD svd(M, Eigen::ComputeFullU | Eigen::ComputeFullV); // SVD(A) = U S V* - Eigen::Vector3d S_eigenvalues = svd.singularValues(); - Eigen::Matrix3d S = svd.singularValues().asDiagonal(); - Eigen::Matrix3d U = svd.matrixU(); - Eigen::Matrix3d V = svd.matrixV(); - Eigen::Matrix3d eye; - eye.setIdentity(); + Eigen::JacobiSVD svd( + M, Eigen::ComputeFullU | Eigen::ComputeFullV); // SVD(A) = U S V* + Eigen::Vector3d S_eigenvalues = svd.singularValues(); + Eigen::Matrix3d S = svd.singularValues().asDiagonal(); + Eigen::Matrix3d U = svd.matrixU(); + Eigen::Matrix3d V = svd.matrixV(); + Eigen::Matrix3d eye; + eye.setIdentity(); - // now do polar decomposition into M = R * T, where R is rotation - // and T is translation matrix - R = U * V.transpose(); - T = V * S * V.transpose(); + // now do polar decomposition into M = R * T, where R is rotation + // and T is translation matrix + R = U * V.transpose(); + T = V * S * V.transpose(); - if (R.determinant() < 0.0) { // this is an improper rotation - // identify the smallest entry in S and flip its sign - int imin; - S_eigenvalues.minCoeff(&imin); - S(imin, imin) *= -1.0; + if (R.determinant() < 0.0) { // this is an improper rotation + // identify the smallest entry in S and flip its sign + int imin; + S_eigenvalues.minCoeff(&imin); + S(imin, imin) *= -1.0; - R = M * V * S.inverse() * V.transpose(); // recompute R using flipped stretch eigenvalues - } + R = M * V * S.inverse() * V.transpose(); // recompute R using flipped stretch eigenvalues + } - /* + /* * scale S to avoid small principal strains */ - if (scaleF) { - double min = 0.3; // 0.3^2 = 0.09, should suffice for most problems - double max = 2.0; - for (int i = 0; i < 3; i++) { - if (S(i, i) < min) { - S(i, i) = min; - } else if (S(i, i) > max) { - S(i, i) = max; - } - } - T = V * S * V.transpose(); - } + if (scaleF) { + double min = 0.3; // 0.3^2 = 0.09, should suffice for most problems + double max = 2.0; + for (int i = 0; i < 3; i++) { + if (S(i, i) < min) { + S(i, i) = min; + } else if (S(i, i) > max) { + S(i, i) = max; + } + } + T = V * S * V.transpose(); + } - if (R.determinant() > 0.0) { - return true; - } else { - return false; - } + if (R.determinant() > 0.0) { + return true; + } else { + return false; + } } /* * Pseudo-inverse via SVD */ -static inline void pseudo_inverse_SVD(Eigen::Matrix3d &M) { +static inline void pseudo_inverse_SVD(Eigen::Matrix3d &M) +{ - Eigen::JacobiSVD svd(M, Eigen::ComputeFullU); // one Eigevector base is sufficient because matrix is square and symmetric + Eigen::JacobiSVD svd( + M, + Eigen:: + ComputeFullU); // one Eigevector base is sufficient because matrix is square and symmetric - Eigen::Vector3d singularValuesInv; - Eigen::Vector3d singularValues = svd.singularValues(); + Eigen::Vector3d singularValuesInv; + Eigen::Vector3d singularValues = svd.singularValues(); - double pinvtoler = 1.0e-16; // 2d machining example goes unstable if this value is increased (1.0e-16). - for (int row = 0; row < 3; row++) { - if (singularValues(row) > pinvtoler) { - singularValuesInv(row) = 1.0 / singularValues(row); - } else { - singularValuesInv(row) = 0.0; - } - } + double pinvtoler = + 1.0e-16; // 2d machining example goes unstable if this value is increased (1.0e-16). + for (int row = 0; row < 3; row++) { + if (singularValues(row) > pinvtoler) { + singularValuesInv(row) = 1.0 / singularValues(row); + } else { + singularValuesInv(row) = 0.0; + } + } - M = svd.matrixU() * singularValuesInv.asDiagonal() * svd.matrixU().transpose(); + M = svd.matrixU() * singularValuesInv.asDiagonal() * svd.matrixU().transpose(); } /* * test if two matrices are equal */ -static inline double TestMatricesEqual(Eigen::Matrix3d A, Eigen::Matrix3d B, double eps) { - Eigen::Matrix3d diff; - diff = A - B; - double norm = diff.norm(); - if (norm > eps) { - std::cout << "Matrices A and B are not equal! The L2-norm difference is: " << norm << "\n" - << "Here is matrix A:\n" << A << "\n" - << "Here is matrix B:\n" << B << std::endl; - } - return norm; +static inline double TestMatricesEqual(Eigen::Matrix3d A, Eigen::Matrix3d B, double eps) +{ + Eigen::Matrix3d diff; + diff = A - B; + double norm = diff.norm(); + if (norm > eps) { + std::cout << "Matrices A and B are not equal! The L2-norm difference is: " << norm << "\n" + << "Here is matrix A:\n" + << A << "\n" + << "Here is matrix B:\n" + << B << std::endl; + } + return norm; } /* ---------------------------------------------------------------------- Limit eigenvalues of a matrix to upper and lower bounds. ------------------------------------------------------------------------- */ -static inline Eigen::Matrix3d LimitEigenvalues(Eigen::Matrix3d S, double limitEigenvalue) { +static inline Eigen::Matrix3d LimitEigenvalues(Eigen::Matrix3d S, double limitEigenvalue) +{ - /* + /* * compute Eigenvalues of matrix S */ - Eigen::SelfAdjointEigenSolver < Eigen::Matrix3d > es; - es.compute(S); + Eigen::SelfAdjointEigenSolver es; + es.compute(S); - double max_eigenvalue = es.eigenvalues().maxCoeff(); - double min_eigenvalue = es.eigenvalues().minCoeff(); - double amax_eigenvalue = fabs(max_eigenvalue); - double amin_eigenvalue = fabs(min_eigenvalue); + double max_eigenvalue = es.eigenvalues().maxCoeff(); + double min_eigenvalue = es.eigenvalues().minCoeff(); + double amax_eigenvalue = fabs(max_eigenvalue); + double amin_eigenvalue = fabs(min_eigenvalue); - if ((amax_eigenvalue > limitEigenvalue) || (amin_eigenvalue > limitEigenvalue)) { - if (amax_eigenvalue > amin_eigenvalue) { // need to scale with max_eigenvalue - double scale = amax_eigenvalue / limitEigenvalue; - Eigen::Matrix3d V = es.eigenvectors(); - Eigen::Matrix3d S_diag = V.inverse() * S * V; // diagonalized input matrix - S_diag /= scale; - Eigen::Matrix3d S_scaled = V * S_diag * V.inverse(); // undiagonalize matrix - return S_scaled; - } else { // need to scale using min_eigenvalue - double scale = amin_eigenvalue / limitEigenvalue; - Eigen::Matrix3d V = es.eigenvectors(); - Eigen::Matrix3d S_diag = V.inverse() * S * V; // diagonalized input matrix - S_diag /= scale; - Eigen::Matrix3d S_scaled = V * S_diag * V.inverse(); // undiagonalize matrix - return S_scaled; - } - } else { // limiting does not apply - return S; - } + if ((amax_eigenvalue > limitEigenvalue) || (amin_eigenvalue > limitEigenvalue)) { + if (amax_eigenvalue > amin_eigenvalue) { // need to scale with max_eigenvalue + double scale = amax_eigenvalue / limitEigenvalue; + Eigen::Matrix3d V = es.eigenvectors(); + Eigen::Matrix3d S_diag = V.inverse() * S * V; // diagonalized input matrix + S_diag /= scale; + Eigen::Matrix3d S_scaled = V * S_diag * V.inverse(); // undiagonalize matrix + return S_scaled; + } else { // need to scale using min_eigenvalue + double scale = amin_eigenvalue / limitEigenvalue; + Eigen::Matrix3d V = es.eigenvectors(); + Eigen::Matrix3d S_diag = V.inverse() * S * V; // diagonalized input matrix + S_diag /= scale; + Eigen::Matrix3d S_scaled = V * S_diag * V.inverse(); // undiagonalize matrix + return S_scaled; + } + } else { // limiting does not apply + return S; + } } -static inline bool LimitMinMaxEigenvalues(Eigen::Matrix3d &S, double min, double max) { +static inline bool LimitMinMaxEigenvalues(Eigen::Matrix3d &S, double min, double max) +{ - /* + /* * compute Eigenvalues of matrix S */ - Eigen::SelfAdjointEigenSolver < Eigen::Matrix3d > es; - es.compute(S); + Eigen::SelfAdjointEigenSolver es; + es.compute(S); - if ((es.eigenvalues().maxCoeff() > max) || (es.eigenvalues().minCoeff() < min)) { - Eigen::Matrix3d S_diag = es.eigenvalues().asDiagonal(); - Eigen::Matrix3d V = es.eigenvectors(); - for (int i = 0; i < 3; i++) { - if (S_diag(i, i) < min) { - //printf("limiting eigenvalue %f --> %f\n", S_diag(i, i), min); - //printf("these are the eigenvalues of U: %f %f %f\n", es.eigenvalues()(0), es.eigenvalues()(1), es.eigenvalues()(2)); - S_diag(i, i) = min; - } else if (S_diag(i, i) > max) { - //printf("limiting eigenvalue %f --> %f\n", S_diag(i, i), max); - S_diag(i, i) = max; - } - } - S = V * S_diag * V.inverse(); // undiagonalize matrix - return true; - } else { - return false; - } + if ((es.eigenvalues().maxCoeff() > max) || (es.eigenvalues().minCoeff() < min)) { + Eigen::Matrix3d S_diag = es.eigenvalues().asDiagonal(); + Eigen::Matrix3d V = es.eigenvectors(); + for (int i = 0; i < 3; i++) { + if (S_diag(i, i) < min) { + //printf("limiting eigenvalue %f --> %f\n", S_diag(i, i), min); + //printf("these are the eigenvalues of U: %f %f %f\n", es.eigenvalues()(0), es.eigenvalues()(1), es.eigenvalues()(2)); + S_diag(i, i) = min; + } else if (S_diag(i, i) > max) { + //printf("limiting eigenvalue %f --> %f\n", S_diag(i, i), max); + S_diag(i, i) = max; + } + } + S = V * S_diag * V.inverse(); // undiagonalize matrix + return true; + } else { + return false; + } } -static inline void reconstruct_rank_deficient_shape_matrix(Eigen::Matrix3d &K) { +static inline void reconstruct_rank_deficient_shape_matrix(Eigen::Matrix3d &K) +{ - Eigen::JacobiSVD svd(K, Eigen::ComputeFullU | Eigen::ComputeFullV); - Eigen::Vector3d singularValues = svd.singularValues(); + Eigen::JacobiSVD svd(K, Eigen::ComputeFullU | Eigen::ComputeFullV); + Eigen::Vector3d singularValues = svd.singularValues(); - for (int i = 0; i < 3; i++) { - if (singularValues(i) < 1.0e-8) { - singularValues(i) = 1.0; - } - } + for (int i = 0; i < 3; i++) { + if (singularValues(i) < 1.0e-8) { singularValues(i) = 1.0; } + } -// int imin; -// double minev = singularValues.minCoeff(&imin); -// -// printf("min eigenvalue=%f has index %d\n", minev, imin); -// Vector3d singularVec = U.col(0).cross(U.col(1)); -// cout << "the eigenvalues are " << endl << singularValues << endl; -// cout << "the singular vector is " << endl << singularVec << endl; -// -// // reconstruct original K -// -// singularValues(2) = 1.0; + // int imin; + // double minev = singularValues.minCoeff(&imin); + // + // printf("min eigenvalue=%f has index %d\n", minev, imin); + // Vector3d singularVec = U.col(0).cross(U.col(1)); + // cout << "the eigenvalues are " << endl << singularValues << endl; + // cout << "the singular vector is " << endl << singularVec << endl; + // + // // reconstruct original K + // + // singularValues(2) = 1.0; - K = svd.matrixU() * singularValues.asDiagonal() * svd.matrixV().transpose(); - //cout << "the reconstructed K is " << endl << K << endl; - //exit(1); + K = svd.matrixU() * singularValues.asDiagonal() * svd.matrixV().transpose(); + //cout << "the reconstructed K is " << endl << K << endl; + //exit(1); } /* ---------------------------------------------------------------------- helper functions for crack_exclude ------------------------------------------------------------------------- */ -static inline bool IsOnSegment(double xi, double yi, double xj, double yj, double xk, double yk) { - return (xi <= xk || xj <= xk) && (xk <= xi || xk <= xj) && (yi <= yk || yj <= yk) && (yk <= yi || yk <= yj); +static inline bool IsOnSegment(double xi, double yi, double xj, double yj, double xk, double yk) +{ + return (xi <= xk || xj <= xk) && (xk <= xi || xk <= xj) && (yi <= yk || yj <= yk) && + (yk <= yi || yk <= yj); } -static inline char ComputeDirection(double xi, double yi, double xj, double yj, double xk, double yk) { - double a = (xk - xi) * (yj - yi); - double b = (xj - xi) * (yk - yi); - return a < b ? -1.0 : a > b ? 1.0 : 0; +static inline char ComputeDirection(double xi, double yi, double xj, double yj, double xk, + double yk) +{ + double a = (xk - xi) * (yj - yi); + double b = (xj - xi) * (yk - yi); + return a < b ? -1.0 : a > b ? 1.0 : 0; } /** Do line segments (x1, y1)--(x2, y2) and (x3, y3)--(x4, y4) intersect? */ -static inline bool DoLineSegmentsIntersect(double x1, double y1, double x2, double y2, double x3, double y3, double x4, double y4) { - char d1 = ComputeDirection(x3, y3, x4, y4, x1, y1); - char d2 = ComputeDirection(x3, y3, x4, y4, x2, y2); - char d3 = ComputeDirection(x1, y1, x2, y2, x3, y3); - char d4 = ComputeDirection(x1, y1, x2, y2, x4, y4); - return (((d1 > 0 && d2 < 0) || (d1 < 0 && d2 > 0)) && ((d3 > 0 && d4 < 0) || (d3 < 0 && d4 > 0))) - || (d1 == 0 && IsOnSegment(x3, y3, x4, y4, x1, y1)) || (d2 == 0 && IsOnSegment(x3, y3, x4, y4, x2, y2)) - || (d3 == 0 && IsOnSegment(x1, y1, x2, y2, x3, y3)) || (d4 == 0 && IsOnSegment(x1, y1, x2, y2, x4, y4)); +static inline bool DoLineSegmentsIntersect(double x1, double y1, double x2, double y2, double x3, + double y3, double x4, double y4) +{ + char d1 = ComputeDirection(x3, y3, x4, y4, x1, y1); + char d2 = ComputeDirection(x3, y3, x4, y4, x2, y2); + char d3 = ComputeDirection(x1, y1, x2, y2, x3, y3); + char d4 = ComputeDirection(x1, y1, x2, y2, x4, y4); + return (((d1 > 0 && d2 < 0) || (d1 < 0 && d2 > 0)) && + ((d3 > 0 && d4 < 0) || (d3 < 0 && d4 > 0))) || + (d1 == 0 && IsOnSegment(x3, y3, x4, y4, x1, y1)) || + (d2 == 0 && IsOnSegment(x3, y3, x4, y4, x2, y2)) || + (d3 == 0 && IsOnSegment(x1, y1, x2, y2, x3, y3)) || + (d4 == 0 && IsOnSegment(x1, y1, x2, y2, x4, y4)); } -} +} // namespace SMD_Math #endif /* SMD_MATH_H_ */ - diff --git a/src/USER-SMTBQ/pair_smtbq.h b/src/USER-SMTBQ/pair_smtbq.h index 5ec9e80a95..c72608d128 100644 --- a/src/USER-SMTBQ/pair_smtbq.h +++ b/src/USER-SMTBQ/pair_smtbq.h @@ -36,151 +36,150 @@ class PairSMTBQ : public Pair { double init_one(int, int); double memory_usage(); - -protected: + protected: struct Param { - double sto,n0,ne,chi,dj; - double R,dzeta; //Rayon slater + double sto, n0, ne, chi, dj; + double R, dzeta; //Rayon slater double cutsq; - double qform, masse; // Charge formelle + double qform, masse; // Charge formelle char *nom; }; struct Intparam { - double a,p,ksi,q,r0,dc1,dc2; - double abuck,rhobuck,neig_cut,aOO,bOO,r1OO,r2OO; - char *typepot,*mode; + double a, p, ksi, q, r0, dc1, dc2; + double abuck, rhobuck, neig_cut, aOO, bOO, r1OO, r2OO; + char *typepot, *mode; int intsm; }; - double rmin,dr,ds; // table parameter + double rmin, dr, ds; // table parameter int kmax; - bigint Qstep; // Frequency of charge resolution - double precision; // accuracy of convergence - int loopmax; // max of iteration + bigint Qstep; // Frequency of charge resolution + double precision; // accuracy of convergence + int loopmax; // max of iteration - double cutmax; // max cutoff for all elements - char *QEqMode; // name of QEqMode - char *Bavard; // Verbose parameter - char *writepot; // write or not the electronegativity component - char *writeenerg; // write or not the energy component - char *QInitMode; // mode of initialization of charges - double zlim1QEq; // z limit for QEq equilibration - double zlim2QEq; // z limit for QEq equilibration - double QOxInit; // Initial charge for oxygen atoms (if the charge is not specified) - int maxintparam; // max # of interaction sets - int maxintsm; // max # of interaction SM - double r1Coord,r2Coord; - Param *params; // parameter set for an I atom - Intparam *intparams; // parameter set for an I interaction + double cutmax; // max cutoff for all elements + char *QEqMode; // name of QEqMode + char *Bavard; // Verbose parameter + char *writepot; // write or not the electronegativity component + char *writeenerg; // write or not the energy component + char *QInitMode; // mode of initialization of charges + double zlim1QEq; // z limit for QEq equilibration + double zlim2QEq; // z limit for QEq equilibration + double QOxInit; // Initial charge for oxygen atoms (if the charge is not specified) + int maxintparam; // max # of interaction sets + int maxintsm; // max # of interaction SM + double r1Coord, r2Coord; + Param *params; // parameter set for an I atom + Intparam *intparams; // parameter set for an I interaction - int nmax,*nQEqall,*nQEqaall,*nQEqcall; - double *qf,*q1,*q2,Nevery,Neverypot; + int nmax, *nQEqall, *nQEqaall, *nQEqcall; + double *qf, *q1, *q2, Nevery, Neverypot; -// Coulombian interaction - double *esm, **fafb, **dfafb, *fafbOxOxSurf, *dfafbOxOxSurf, *fafbTiOxSurf,*dfafbTiOxSurf; - double *potqn, *dpotqn, Vself, *Zsm,*coord, *fafbOxOxBB, *dfafbOxOxBB,*fafbTiOxBB, *dfafbTiOxBB ; - int **intype, **coultype; - int *NCo; - double coordOxBulk,coordOxSurf,ROxSurf,coordOxBB,ROxBB; + // Coulombian interaction + double *esm, **fafb, **dfafb, *fafbOxOxSurf, *dfafbOxOxSurf, *fafbTiOxSurf, *dfafbTiOxSurf; + double *potqn, *dpotqn, Vself, *Zsm, *coord, *fafbOxOxBB, *dfafbOxOxBB, *fafbTiOxBB, *dfafbTiOxBB; + int **intype, **coultype; + int *NCo; + double coordOxBulk, coordOxSurf, ROxSurf, coordOxBB, ROxBB; -// Covalent interaction - double *ecov, *potmad, *potself, *potcov; //, *chimet; - double **tabsmb,**dtabsmb, **tabsmr, **dtabsmr, *sbcov, *sbmet; - double ncov; + // Covalent interaction + double *ecov, *potmad, *potself, *potcov; //, *chimet; + double **tabsmb, **dtabsmb, **tabsmr, **dtabsmr, *sbcov, *sbmet; + double ncov; -// Neighbor Table - int nteam,cluster,*hybrid; - int *nvsm, **vsm, *flag_QEq; + // Neighbor Table + int nteam, cluster, *hybrid; + int *nvsm, **vsm, *flag_QEq; -// Parallelisation - int me, nproc; - double *tab_comm; + // Parallelisation + int me, nproc; + double *tab_comm; -// GAMMAS function - double *fct; + // GAMMAS function + double *fct; -// HERE its routines -// ===================================== - void allocate(); - virtual void read_file(char *); + // HERE its routines + // ===================================== + void allocate(); + virtual void read_file(char *); - void tabsm(); - void tabqeq(); + void tabsm(); + void tabqeq(); - void potqeq(int, int, double, double, double, - double &, int, double &); - void pot_ES (int, int, double, double &); - void pot_ES2 (int, int, double, double &); + void potqeq(int, int, double, double, double, double &, int, double &); + void pot_ES(int, int, double, double &); + void pot_ES2(int, int, double, double &); - double self(Param *, double); - double qfo_self(Param *, double); + double self(Param *, double); + double qfo_self(Param *, double); - virtual void repulsive(Intparam *, double, int, int, double &, int, double &); - virtual void rep_OO (Intparam *, double, double &, int, double &); - virtual void Attr_OO (Intparam *, double, double &, int, double &); - virtual void attractive(Intparam *, double, int, int, double, int, double ); - void f_att(Intparam *, int, int, double, double &) ; - void pot_COV(Param *, int, double &); - double potmet(Intparam *, double, int, double, int, double); + virtual void repulsive(Intparam *, double, int, int, double &, int, double &); + virtual void rep_OO(Intparam *, double, double &, int, double &); + virtual void Attr_OO(Intparam *, double, double &, int, double &); + virtual void attractive(Intparam *, double, int, int, double, int, double); + void f_att(Intparam *, int, int, double, double &); + void pot_COV(Param *, int, double &); + double potmet(Intparam *, double, int, double, int, double); - double fcoupure(double, double, double); - double fcoupured(double, double, double); + double fcoupure(double, double, double); + double fcoupured(double, double, double); - double fcoup2(double, double, double); - double Intfcoup2(double, double, double); - double Primfcoup2(double, double, double); + double fcoup2(double, double, double); + double Intfcoup2(double, double, double); + double Primfcoup2(double, double, double); - void groupBulkFromSlab_QEq(); - void groupQEqAllParallel_QEq(); - void groupQEqAll_QEq(); - void groupSurface_QEq(); - void QForce_charge(int); - void Charge(); - void Init_charge(int*, int*, int*); - void CheckEnergyVSForce(); + void groupBulkFromSlab_QEq(); + void groupQEqAllParallel_QEq(); + void groupQEqAll_QEq(); + void groupSurface_QEq(); + void QForce_charge(int); + void Charge(); + void Init_charge(int *, int *, int *); + void CheckEnergyVSForce(); -// =========================================== -// Communication pack - int pack_forward_comm (int, int*, double*, int, int*); - void unpack_forward_comm (int, int, double*); - int pack_reverse_comm (int, int, double*); - void unpack_reverse_comm (int, int*, double*); - void forward (double*); void reverse (double*); - void forward_int (int*); void reverse_int (int*); + // =========================================== + // Communication pack + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + void forward(double *); + void reverse(double *); + void forward_int(int *); + void reverse_int(int *); - int Tokenize( char* , char*** ); + int Tokenize(char *, char ***); - template const T& min ( const T& a, const T& b ) { - return !(b const T &min(const T &a, const T &b) + { + return !(b < a) ? a : b; // or: return !comp(b,a)?a:b; for the comp version + } -// ============================================= -// Gammas function - void gammas(double &, double &, double &, double &, double &, double &, - double &, double &, double &, double &, double &, double &, - double &, double &, double &); + // ============================================= + // Gammas function + void gammas(double &, double &, double &, double &, double &, double &, double &, double &, + double &, double &, double &, double &, double &, double &, double &); - void css(double &, double, double, double, double, double, - double &, double &, double &, double &,double &, - double &, double &, double &, double &); + void css(double &, double, double, double, double, double, double &, double &, double &, double &, + double &, double &, double &, double &, double &); - double coeffs(int, int, int); + double coeffs(int, int, int); - double binm(int, int); - void caintgs (double, int, double *); - void cbintgs( double, int, double *); + double binm(int, int); + void caintgs(double, int, double *); + void cbintgs(double, int, double *); -// ===================================== -// short range neighbor list + // ===================================== + // short range neighbor list void add_pages(int howmany = 1); -// void Short_neigh(); + // void Short_neigh(); int maxpage, pgsize, oneatom, **pages; double cutmin; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/atom_vec_sph.h b/src/USER-SPH/atom_vec_sph.h index 503b5f9f47..97f256abcb 100644 --- a/src/USER-SPH/atom_vec_sph.h +++ b/src/USER-SPH/atom_vec_sph.h @@ -36,11 +36,11 @@ class AtomVecSPH : public AtomVec { void pack_property_atom(int, double *, int, int); private: - double *rho,*drho,*esph,*desph,*cv; + double *rho, *drho, *esph, *desph, *cv; double **vest; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/compute_sph_e_atom.h b/src/USER-SPH/compute_sph_e_atom.h index f4b090726d..b0405e887c 100644 --- a/src/USER-SPH/compute_sph_e_atom.h +++ b/src/USER-SPH/compute_sph_e_atom.h @@ -37,7 +37,7 @@ class ComputeSPHEAtom : public Compute { double *evector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/compute_sph_rho_atom.h b/src/USER-SPH/compute_sph_rho_atom.h index f94bc2d240..fdfbbb26df 100644 --- a/src/USER-SPH/compute_sph_rho_atom.h +++ b/src/USER-SPH/compute_sph_rho_atom.h @@ -37,7 +37,7 @@ class ComputeSPHRhoAtom : public Compute { double *rhoVector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/compute_sph_t_atom.h b/src/USER-SPH/compute_sph_t_atom.h index e0f0030d38..bab8de5cb4 100644 --- a/src/USER-SPH/compute_sph_t_atom.h +++ b/src/USER-SPH/compute_sph_t_atom.h @@ -37,7 +37,7 @@ class ComputeSPHTAtom : public Compute { double *tvector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/fix_sph.h b/src/USER-SPH/fix_sph.h index 9f160258aa..127bfa85ad 100644 --- a/src/USER-SPH/fix_sph.h +++ b/src/USER-SPH/fix_sph.h @@ -36,15 +36,16 @@ class FixSPH : public Fix { private: class NeighList *list; + protected: - double dtv,dtf; + double dtv, dtf; double *step_respa; int mass_require; class Pair *pair; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/fix_sph_stationary.h b/src/USER-SPH/fix_sph_stationary.h index 6ecc0323c1..75d8dc5ece 100644 --- a/src/USER-SPH/fix_sph_stationary.h +++ b/src/USER-SPH/fix_sph_stationary.h @@ -35,15 +35,16 @@ class FixSPHStationary : public Fix { private: class NeighList *list; + protected: - double dtv,dtf; + double dtv, dtf; double *step_respa; int mass_require; class Pair *pair; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/pair_sph_heatconduction.h b/src/USER-SPH/pair_sph_heatconduction.h index 8ce641a949..0e5662c7be 100644 --- a/src/USER-SPH/pair_sph_heatconduction.h +++ b/src/USER-SPH/pair_sph_heatconduction.h @@ -39,7 +39,7 @@ class PairSPHHeatConduction : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/pair_sph_idealgas.h b/src/USER-SPH/pair_sph_idealgas.h index 335f2e03b5..b6a003c9e0 100644 --- a/src/USER-SPH/pair_sph_idealgas.h +++ b/src/USER-SPH/pair_sph_idealgas.h @@ -35,12 +35,12 @@ class PairSPHIdealGas : public Pair { virtual double single(int, int, int, int, double, double, double, double &); protected: - double **cut,**viscosity; + double **cut, **viscosity; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/pair_sph_lj.h b/src/USER-SPH/pair_sph_lj.h index aba0bf732f..f48645245c 100644 --- a/src/USER-SPH/pair_sph_lj.h +++ b/src/USER-SPH/pair_sph_lj.h @@ -37,12 +37,12 @@ class PairSPHLJ : public Pair { void LJEOS2(double, double, double, double *, double *); protected: - double **cut,**viscosity; + double **cut, **viscosity; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/pair_sph_rhosum.h b/src/USER-SPH/pair_sph_rhosum.h index 640e0e905e..cad8706b00 100644 --- a/src/USER-SPH/pair_sph_rhosum.h +++ b/src/USER-SPH/pair_sph_rhosum.h @@ -44,7 +44,7 @@ class PairSPHRhoSum : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/pair_sph_taitwater.h b/src/USER-SPH/pair_sph_taitwater.h index bf59c18bdb..78e8b8ba8c 100644 --- a/src/USER-SPH/pair_sph_taitwater.h +++ b/src/USER-SPH/pair_sph_taitwater.h @@ -35,13 +35,13 @@ class PairSPHTaitwater : public Pair { protected: double *rho0, *soundspeed, *B; - double **cut,**viscosity; + double **cut, **viscosity; int first; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-SPH/pair_sph_taitwater_morris.h b/src/USER-SPH/pair_sph_taitwater_morris.h index e04a96a6ea..d789d6ae89 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.h +++ b/src/USER-SPH/pair_sph_taitwater_morris.h @@ -35,13 +35,13 @@ class PairSPHTaitwaterMorris : public Pair { protected: double *rho0, *soundspeed, *B; - double **cut,**viscosity; + double **cut, **viscosity; int first; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-TALLY/compute_force_tally.h b/src/USER-TALLY/compute_force_tally.h index f112e23dd9..49dfdc3ced 100644 --- a/src/USER-TALLY/compute_force_tally.h +++ b/src/USER-TALLY/compute_force_tally.h @@ -40,17 +40,16 @@ class ComputeForceTally : public Compute { double memory_usage(); void pair_setup_callback(int, int); - void pair_tally_callback(int, int, int, int, - double, double, double, - double, double, double); + void pair_tally_callback(int, int, int, int, double, double, double, double, double, double); + private: bigint did_setup; - int nmax,igroup2,groupbit2; + int nmax, igroup2, groupbit2; double **fatom; double ftotal[3]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-TALLY/compute_heat_flux_tally.h b/src/USER-TALLY/compute_heat_flux_tally.h index 09d5cdeb1d..670c7d0ed8 100644 --- a/src/USER-TALLY/compute_heat_flux_tally.h +++ b/src/USER-TALLY/compute_heat_flux_tally.h @@ -39,18 +39,16 @@ class ComputeHeatFluxTally : public Compute { double memory_usage(); void pair_setup_callback(int, int); - void pair_tally_callback(int, int, int, int, - double, double, double, - double, double, double); + void pair_tally_callback(int, int, int, int, double, double, double, double, double, double); private: bigint did_setup; - int nmax,igroup2,groupbit2; - double **stress,*eatom; + int nmax, igroup2, groupbit2; + double **stress, *eatom; double *heatj; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-TALLY/compute_pe_mol_tally.h b/src/USER-TALLY/compute_pe_mol_tally.h index d53f70b94f..bee22acb0b 100644 --- a/src/USER-TALLY/compute_pe_mol_tally.h +++ b/src/USER-TALLY/compute_pe_mol_tally.h @@ -34,17 +34,15 @@ class ComputePEMolTally : public Compute { void compute_vector(); void pair_setup_callback(int, int); - void pair_tally_callback(int, int, int, int, - double, double, double, - double, double, double); + void pair_tally_callback(int, int, int, int, double, double, double, double, double, double); private: bigint did_setup; - int igroup2,groupbit2; + int igroup2, groupbit2; double etotal[4]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-TALLY/compute_pe_tally.h b/src/USER-TALLY/compute_pe_tally.h index 05ca46c1f9..ba9909b138 100644 --- a/src/USER-TALLY/compute_pe_tally.h +++ b/src/USER-TALLY/compute_pe_tally.h @@ -40,18 +40,16 @@ class ComputePETally : public Compute { double memory_usage(); void pair_setup_callback(int, int); - void pair_tally_callback(int, int, int, int, - double, double, double, - double, double, double); + void pair_tally_callback(int, int, int, int, double, double, double, double, double, double); private: bigint did_setup; - int nmax,igroup2,groupbit2; + int nmax, igroup2, groupbit2; double **eatom; double etotal[2]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-TALLY/compute_stress_tally.h b/src/USER-TALLY/compute_stress_tally.h index e73a1a05e2..5cd3320a12 100644 --- a/src/USER-TALLY/compute_stress_tally.h +++ b/src/USER-TALLY/compute_stress_tally.h @@ -40,18 +40,16 @@ class ComputeStressTally : public Compute { double memory_usage(); void pair_setup_callback(int, int); - void pair_tally_callback(int, int, int, int, - double, double, double, - double, double, double); + void pair_tally_callback(int, int, int, int, double, double, double, double, double, double); private: bigint did_setup; - int nmax,igroup2,groupbit2; + int nmax, igroup2, groupbit2; double **stress; double *virial; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-UEF/compute_pressure_uef.h b/src/USER-UEF/compute_pressure_uef.h index b52217ee4f..bfb664a451 100644 --- a/src/USER-UEF/compute_pressure_uef.h +++ b/src/USER-UEF/compute_pressure_uef.h @@ -34,18 +34,16 @@ class ComputePressureUef : public ComputePressure { virtual void compute_vector(); virtual double compute_scalar(); void update_rot(); - bool in_fix; //true if this compute is used in fix/nvt/npt - + bool in_fix; //true if this compute is used in fix/nvt/npt protected: - bool ext_flags[3]; // true if used in average output pressure - void virial_rot(double*,const double[3][3]); + bool ext_flags[3]; // true if used in average output pressure + void virial_rot(double *, const double[3][3]); int ifix_uef; double rot[3][3]; }; - -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-UEF/compute_temp_uef.h b/src/USER-UEF/compute_temp_uef.h index cb6b40d9a2..c41e6d0713 100644 --- a/src/USER-UEF/compute_temp_uef.h +++ b/src/USER-UEF/compute_temp_uef.h @@ -35,15 +35,13 @@ class ComputeTempUef : public ComputeTemp { void yes_rot(); void no_rot(); - protected: bool rot_flag; - void virial_rot(double*,const double[3][3]); + void virial_rot(double *, const double[3][3]); int ifix_uef; }; - -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-UEF/dump_cfg_uef.h b/src/USER-UEF/dump_cfg_uef.h index 1e9e5762a0..f3fcdd55c2 100644 --- a/src/USER-UEF/dump_cfg_uef.h +++ b/src/USER-UEF/dump_cfg_uef.h @@ -28,8 +28,7 @@ namespace LAMMPS_NS { class DumpCFGUef : public DumpCFG { public: - DumpCFGUef(LAMMPS *lmp, int narg, char **arg) : - DumpCFG(lmp, narg, arg) {} + DumpCFGUef(LAMMPS *lmp, int narg, char **arg) : DumpCFG(lmp, narg, arg) {} void init_style(); void write_header(bigint); @@ -37,7 +36,7 @@ class DumpCFGUef : public DumpCFG { int ifix_uef; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-UEF/fix_nh_uef.h b/src/USER-UEF/fix_nh_uef.h index 0629db5aa1..b8fb776366 100644 --- a/src/USER-UEF/fix_nh_uef.h +++ b/src/USER-UEF/fix_nh_uef.h @@ -13,17 +13,16 @@ Contributing Author: David Nicholson (MIT) ------------------------------------------------------------------------- */ - #ifndef LMP_FIX_NH_UEF_H #define LMP_FIX_NH_UEF_H #include "fix_nh.h" namespace LAMMPS_NS { - // forward declaration - namespace UEF_utils { - class UEFBox; - } +// forward declaration +namespace UEF_utils { + class UEFBox; +} class FixNHUef : public FixNH { public: @@ -33,7 +32,7 @@ class FixNHUef : public FixNH { virtual void init(); virtual void setup(int); virtual void pre_exchange(); - virtual int pack_restart_data(double*); + virtual int pack_restart_data(double *); virtual void restart(char *); virtual void end_of_step(); virtual void initial_integrate(int); @@ -42,7 +41,7 @@ class FixNHUef : public FixNH { virtual void final_integrate_respa(int, int); virtual void post_run(); void get_rot(double[3][3]); - void get_ext_flags(bool*); + void get_ext_flags(bool *); void get_box(double[3][3]); protected: @@ -50,26 +49,26 @@ class FixNHUef : public FixNH { virtual int size_restart_global(); virtual void nve_x(); virtual void nve_v(); - void rotate_x(double [3][3]); + void rotate_x(double[3][3]); void inv_rotate_x(double[3][3]); void rotate_v(double[3][3]); void inv_rotate_v(double[3][3]); void rotate_f(double[3][3]); void inv_rotate_f(double[3][3]); - double strain[2],erate[2]; // strain/strain rate : [e_x, e_y] - // always assume traceless e_z = -e_x-e_y + double strain[2], erate[2]; // strain/strain rate : [e_x, e_y] + // always assume traceless e_z = -e_x-e_y - int rem; //this is for the narg kluge + int rem; //this is for the narg kluge - UEF_utils::UEFBox *uefbox; // interface for the special simulation box + UEF_utils::UEFBox *uefbox; // interface for the special simulation box - double rot[3][3]; // rotation matrix - bool ext_flags[3]; // flags for external "free surfaces" - bool nearly_equal(double,double,double); + double rot[3][3]; // rotation matrix + bool ext_flags[3]; // flags for external "free surfaces" + bool nearly_equal(double, double, double); //bool rotate_output; // experimental feature. Too many issues for now }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/USER-UEF/fix_npt_uef.h b/src/USER-UEF/fix_npt_uef.h index 675e3fccde..59589c7bbe 100644 --- a/src/USER-UEF/fix_npt_uef.h +++ b/src/USER-UEF/fix_npt_uef.h @@ -32,7 +32,7 @@ class FixNPTUef : public FixNHUef { ~FixNPTUef() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-UEF/fix_nvt_uef.h b/src/USER-UEF/fix_nvt_uef.h index d373fd6040..9c653929ab 100644 --- a/src/USER-UEF/fix_nvt_uef.h +++ b/src/USER-UEF/fix_nvt_uef.h @@ -32,7 +32,7 @@ class FixNVTUef : public FixNHUef { ~FixNVTUef() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-UEF/uef_utils.h b/src/USER-UEF/uef_utils.h index 13ee0dfa5a..e22f9fda0d 100644 --- a/src/USER-UEF/uef_utils.h +++ b/src/USER-UEF/uef_utils.h @@ -16,127 +16,116 @@ #ifndef LMP_UEF_UTILS_H #define LMP_UEF_UTILS_H -namespace LAMMPS_NS{ namespace UEF_utils { +namespace LAMMPS_NS { +namespace UEF_utils { -class UEFBox -{ - public: + class UEFBox { + public: UEFBox(); void set_strain(const double, const double); - void step_deform(const double,const double); + void step_deform(const double, const double); bool reduce(); void get_box(double[3][3], double); void get_rot(double[3][3]); void get_inverse_cob(int[3][3]); - private: - double l0[3][3]; // initial basis - double w1[3],w2[3],winv[3][3];//omega1 and omega2 (spectra of automorphisms) + + private: + double l0[3][3]; // initial basis + double w1[3], w2[3], winv[3][3]; //omega1 and omega2 (spectra of automorphisms) double theta[2]; double l[3][3], rot[3][3], lrot[3][3]; - int r[3][3],ri[3][3],a1[3][3],a2[3][3],a1i[3][3],a2i[3][3]; -}; + int r[3][3], ri[3][3], a1[3][3], a2[3][3], a1i[3][3], a2i[3][3]; + }; -// lattice reduction routines + // lattice reduction routines -void greedy(double[3][3],int[3][3],int[3][3]); -void col_sort(double[3][3],int[3][3],int[3][3]); -void red12(double[3][3],int[3][3],int[3][3]); -void greedy_recurse(double[3][3],int[3][3],int[3][3]); -void red3(double [3][3],int r[3][3],int[3][3]); -void make_unique(double[3][3],int[3][3],int[3][3]); -void rotation_matrix(double[3][3],double[3][3],const double [3][3]); + void greedy(double[3][3], int[3][3], int[3][3]); + void col_sort(double[3][3], int[3][3], int[3][3]); + void red12(double[3][3], int[3][3], int[3][3]); + void greedy_recurse(double[3][3], int[3][3], int[3][3]); + void red3(double[3][3], int r[3][3], int[3][3]); + void make_unique(double[3][3], int[3][3], int[3][3]); + void rotation_matrix(double[3][3], double[3][3], const double[3][3]); -// A few utility functions for 3x3 arrays + // A few utility functions for 3x3 arrays -template -T col_prod(T x[3][3], int c1, int c2) -{ - return x[0][c1]*x[0][c2]+x[1][c1]*x[1][c2]+x[2][c1]*x[2][c2]; -} - -template -void col_swap(T x[3][3], int c1, int c2) -{ - for (int k=0;k<3;k++) { - T t = x[k][c2]; - x[k][c2]=x[k][c1]; - x[k][c1]=t; + template T col_prod(T x[3][3], int c1, int c2) + { + return x[0][c1] * x[0][c2] + x[1][c1] * x[1][c2] + x[2][c1] * x[2][c2]; } -} -template -void neg_col(T x[3][3], int c1) -{ - x[0][c1] = -x[0][c1]; - x[1][c1] = -x[1][c1]; - x[2][c1] = -x[2][c1]; -} - -template -void neg_row(T x[3][3], int c1) -{ - x[c1][0] = -x[c1][0]; - x[c1][1] = -x[c1][1]; - x[c1][2] = -x[c1][2]; -} - -template -T det(T x[3][3]) -{ - double val; - val = x[0][0]*(x[1][1]*x[2][2] - x[1][2]*x[2][1]); - val -= x[0][1]*(x[1][0]*x[2][2] - x[1][2]*x[2][0]); - val += x[0][2]*(x[1][0]*x[2][1] - x[1][1]*x[2][0]); - return val; -} - -template -bool mat_same(T x1[3][3], T x2[3][3]) -{ - bool v = true; - for (int k=0;k<3;k++) - for (int j=0;j<3;j++) - v &= (x1[k][j]==x2[k][j]); - return v; -} - -template -void transpose(T m[3][3]) -{ - for (int k=0;k<3;k++) - for (int j=k+1;j<3;j++) { - T x = m[k][j]; - m[k][j] = m[j][k]; - m[j][k] = x; + template void col_swap(T x[3][3], int c1, int c2) + { + for (int k = 0; k < 3; k++) { + T t = x[k][c2]; + x[k][c2] = x[k][c1]; + x[k][c1] = t; } -} + } -template -void mul_m1(T1 m1[3][3], const T2 m2[3][3]) -{ - T1 t[3][3]; - for (int k=0;k<3;k++) - for (int j=0;j<3;j++) - t[k][j]=m1[k][j]; + template void neg_col(T x[3][3], int c1) + { + x[0][c1] = -x[0][c1]; + x[1][c1] = -x[1][c1]; + x[2][c1] = -x[2][c1]; + } - for (int k=0;k<3;k++) - for (int j=0;j<3;j++) - m1[k][j] = t[k][0]*m2[0][j] + t[k][1]*m2[1][j] + t[k][2]*m2[2][j]; -} + template void neg_row(T x[3][3], int c1) + { + x[c1][0] = -x[c1][0]; + x[c1][1] = -x[c1][1]; + x[c1][2] = -x[c1][2]; + } -template -void mul_m2(const T1 m1[3][3], T2 m2[3][3]) -{ - T2 t[3][3]; - for (int k=0;k<3;k++) - for (int j=0;j<3;j++) - t[k][j]=m2[k][j]; + template T det(T x[3][3]) + { + double val; + val = x[0][0] * (x[1][1] * x[2][2] - x[1][2] * x[2][1]); + val -= x[0][1] * (x[1][0] * x[2][2] - x[1][2] * x[2][0]); + val += x[0][2] * (x[1][0] * x[2][1] - x[1][1] * x[2][0]); + return val; + } - for (int k=0;k<3;k++) - for (int j=0;j<3;j++) - m2[k][j] = m1[k][0]*t[0][j] + m1[k][1]*t[1][j] + m1[k][2]*t[2][j]; -} + template bool mat_same(T x1[3][3], T x2[3][3]) + { + bool v = true; + for (int k = 0; k < 3; k++) + for (int j = 0; j < 3; j++) v &= (x1[k][j] == x2[k][j]); + return v; + } -} -} + template void transpose(T m[3][3]) + { + for (int k = 0; k < 3; k++) + for (int j = k + 1; j < 3; j++) { + T x = m[k][j]; + m[k][j] = m[j][k]; + m[j][k] = x; + } + } + + template void mul_m1(T1 m1[3][3], const T2 m2[3][3]) + { + T1 t[3][3]; + for (int k = 0; k < 3; k++) + for (int j = 0; j < 3; j++) t[k][j] = m1[k][j]; + + for (int k = 0; k < 3; k++) + for (int j = 0; j < 3; j++) + m1[k][j] = t[k][0] * m2[0][j] + t[k][1] * m2[1][j] + t[k][2] * m2[2][j]; + } + + template void mul_m2(const T1 m1[3][3], T2 m2[3][3]) + { + T2 t[3][3]; + for (int k = 0; k < 3; k++) + for (int j = 0; j < 3; j++) t[k][j] = m2[k][j]; + + for (int k = 0; k < 3; k++) + for (int j = 0; j < 3; j++) + m2[k][j] = m1[k][0] * t[0][j] + m1[k][1] * t[1][j] + m1[k][2] * t[2][j]; + } + +} // namespace UEF_utils +} // namespace LAMMPS_NS #endif diff --git a/src/USER-VTK/dump_vtk.h b/src/USER-VTK/dump_vtk.h index 21fc6f1c3d..d4fd53b5c2 100644 --- a/src/USER-VTK/dump_vtk.h +++ b/src/USER-VTK/dump_vtk.h @@ -28,10 +28,9 @@ DumpStyle(vtk,DumpVTK); #include #include - -#include -#include #include +#include +#include class vtkAbstractArray; class vtkRectilinearGrid; @@ -61,14 +60,15 @@ class DumpVTK : public DumpCustom { virtual ~DumpVTK(); virtual void write(); + protected: - char *label; // string for dump file header + char *label; // string for dump file header - int vtk_file_format; // which vtk file format to write (vtk, vtp, vtu ...) + int vtk_file_format; // which vtk file format to write (vtk, vtp, vtu ...) - std::map field2index; // which compute,fix,variable calcs this field - std::map argindex; // index into compute,fix scalar_atom,vector_atom - // 0 for scalar_atom, 1-N for vector_atom values + std::map field2index; // which compute,fix,variable calcs this field + std::map argindex; // index into compute,fix scalar_atom,vector_atom + // 0 for scalar_atom, 1-N for vector_atom values // private methods @@ -88,11 +88,11 @@ class DumpVTK : public DumpCustom { virtual int modify_param(int, char **); typedef void (DumpVTK::*FnPtrHeader)(bigint); - FnPtrHeader header_choice; // ptr to write header functions + FnPtrHeader header_choice; // ptr to write header functions void header_vtk(bigint); typedef void (DumpVTK::*FnPtrWrite)(int, double *); - FnPtrWrite write_choice; // ptr to write data functions + FnPtrWrite write_choice; // ptr to write data functions void write_vtk(int, double *); void write_vtp(int, double *); void write_vtu(int, double *); @@ -105,26 +105,26 @@ class DumpVTK : public DumpCustom { void write_domain_vtu_triclinic(); typedef void (DumpVTK::*FnPtrPack)(int); - std::map pack_choice; // ptrs to pack functions - std::map vtype; // data type - std::map name; // attribute labels - std::set vector_set; // set of vector attributes + std::map pack_choice; // ptrs to pack functions + std::map vtype; // data type + std::map name; // attribute labels + std::set vector_set; // set of vector attributes int current_pack_choice_key; // vtk data containers vtkSmartPointer points; vtkSmartPointer pointsCells; - std::map > myarrays; + std::map> myarrays; int n_calls_; - double (*boxcorners)[3]; // corners of triclinic domain box + double (*boxcorners)[3]; // corners of triclinic domain box char *filecurrent; char *domainfilecurrent; char *parallelfilecurrent; char *multiname_ex; void setFileCurrent(); - void buf2arrays(int, double *); // transfer data from buf array to vtk arrays + void buf2arrays(int, double *); // transfer data from buf array to vtk arrays void reset_vtk_data_containers(); // customize by adding a method prototype @@ -134,7 +134,7 @@ class DumpVTK : public DumpCustom { void pack_custom(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-YAFF/angle_cross.h b/src/USER-YAFF/angle_cross.h index e8ac17f75e..4fe8f5a1ad 100644 --- a/src/USER-YAFF/angle_cross.h +++ b/src/USER-YAFF/angle_cross.h @@ -37,12 +37,12 @@ class AngleCross : public Angle { double single(int, int, int, int); protected: - double *kss,*kbs0,*kbs1,*r00,*r01,*theta0; + double *kss, *kbs0, *kbs1, *r00, *r01, *theta0; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-YAFF/angle_mm3.h b/src/USER-YAFF/angle_mm3.h index ce83ed43ae..574e626649 100644 --- a/src/USER-YAFF/angle_mm3.h +++ b/src/USER-YAFF/angle_mm3.h @@ -37,12 +37,12 @@ class AngleMM3 : public Angle { double single(int, int, int, int); protected: - double *theta0,*k2; + double *theta0, *k2; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-YAFF/bond_mm3.h b/src/USER-YAFF/bond_mm3.h index 52b63f93bc..7e8f0589f1 100644 --- a/src/USER-YAFF/bond_mm3.h +++ b/src/USER-YAFF/bond_mm3.h @@ -37,12 +37,12 @@ class BondMM3 : public Bond { double single(int, double, int, int, double &); protected: - double *r0,*k2; + double *r0, *k2; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-YAFF/improper_distharm.h b/src/USER-YAFF/improper_distharm.h index 85597f6878..d72a1c2681 100644 --- a/src/USER-YAFF/improper_distharm.h +++ b/src/USER-YAFF/improper_distharm.h @@ -34,13 +34,12 @@ class ImproperDistHarm : public Improper { void read_restart(FILE *); private: - double *k,*chi; + double *k, *chi; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-YAFF/improper_sqdistharm.h b/src/USER-YAFF/improper_sqdistharm.h index 20ee793425..f2fc04dfdc 100644 --- a/src/USER-YAFF/improper_sqdistharm.h +++ b/src/USER-YAFF/improper_sqdistharm.h @@ -34,13 +34,12 @@ class ImproperSQDistHarm : public Improper { void read_restart(FILE *); private: - double *k,*chi; + double *k, *chi; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h index 7b7568ff33..f8cfdea91f 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h @@ -47,18 +47,18 @@ class PairLJSwitch3CoulGaussLong : public Pair { protected: double cut_lj_global; double truncw, truncwi; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **epsilon,**sigma,**gamma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **epsilon, **sigma, **gamma; + double **lj1, **lj2, **lj3, **lj4, **offset; double *cut_respa; - double qdist; // TIP4P distance from O site to negative charge + double qdist; // TIP4P distance from O site to negative charge double g_ewald; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h index e247460944..3dd95be4ac 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h @@ -47,18 +47,18 @@ class PairMM3Switch3CoulGaussLong : public Pair { protected: double cut_lj_global; double truncw, truncwi; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **epsilon,**sigma,**gamma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **epsilon, **sigma, **gamma; + double **lj1, **lj2, **lj3, **lj4, **offset; double *cut_respa; - double qdist; // TIP4P distance from O site to negative charge + double qdist; // TIP4P distance from O site to negative charge double g_ewald; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h index 3665f3c6f9..742e29f39e 100644 --- a/src/VORONOI/compute_voronoi_atom.h +++ b/src/VORONOI/compute_voronoi_atom.h @@ -23,10 +23,10 @@ ComputeStyle(voronoi/atom,ComputeVoronoi); #include "compute.h" namespace voro { - class container; - class container_poly; - class voronoicell_neighbor; -} +class container; +class container_poly; +class voronoicell_neighbor; +} // namespace voro namespace LAMMPS_NS { @@ -50,7 +50,7 @@ class ComputeVoronoi : public Compute { void buildCells(); void checkOccupation(); void loopCells(); - void processCell(voro::voronoicell_neighbor&, int); + void processCell(voro::voronoicell_neighbor &, int); int nmax, rmax, maxedge, sgroupbit; char *radstr; @@ -66,7 +66,7 @@ class ComputeVoronoi : public Compute { double **faces; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h index 5a510c77c3..eedffb6689 100644 --- a/src/accelerator_kokkos.h +++ b/src/accelerator_kokkos.h @@ -19,14 +19,14 @@ #ifdef LMP_KOKKOS -#include "kokkos.h" // IWYU pragma: export -#include "atom_kokkos.h" // IWYU pragma: export -#include "comm_kokkos.h" // IWYU pragma: export -#include "comm_tiled_kokkos.h" // IWYU pragma: export -#include "domain_kokkos.h" // IWYU pragma: export -#include "neighbor_kokkos.h" // IWYU pragma: export -#include "memory_kokkos.h" // IWYU pragma: export -#include "modify_kokkos.h" // IWYU pragma: export +#include "atom_kokkos.h" // IWYU pragma: export +#include "comm_kokkos.h" // IWYU pragma: export +#include "comm_tiled_kokkos.h" // IWYU pragma: export +#include "domain_kokkos.h" // IWYU pragma: export +#include "kokkos.h" // IWYU pragma: export +#include "memory_kokkos.h" // IWYU pragma: export +#include "modify_kokkos.h" // IWYU pragma: export +#include "neighbor_kokkos.h" // IWYU pragma: export #define LAMMPS_INLINE KOKKOS_INLINE_FUNCTION @@ -39,9 +39,9 @@ #include "comm_brick.h" #include "comm_tiled.h" #include "domain.h" -#include "neighbor.h" #include "memory.h" #include "modify.h" +#include "neighbor.h" #define LAMMPS_INLINE inline @@ -54,11 +54,11 @@ class KokkosLMP { int ngpus; int numa; - KokkosLMP(class LAMMPS *, int, char **) {kokkos_exists = 0;} + KokkosLMP(class LAMMPS *, int, char **) { kokkos_exists = 0; } ~KokkosLMP() {} void accelerator(int, char **) {} - int neigh_list_kokkos(int) {return 0;} - int neigh_count(int) {return 0;} + int neigh_list_kokkos(int) { return 0; } + int neigh_count(int) { return 0; } }; class Kokkos { @@ -84,7 +84,7 @@ class CommKokkos : public CommBrick { class CommTiledKokkos : public CommTiled { public: CommTiledKokkos(class LAMMPS *lmp) : CommTiled(lmp) {} - CommTiledKokkos(class LAMMPS *lmp, Comm *oldcomm) : CommTiled(lmp,oldcomm) {} + CommTiledKokkos(class LAMMPS *lmp, Comm *oldcomm) : CommTiled(lmp, oldcomm) {} ~CommTiledKokkos() {} }; @@ -104,7 +104,7 @@ class MemoryKokkos : public Memory { public: MemoryKokkos(class LAMMPS *lmp) : Memory(lmp) {} ~MemoryKokkos() {} - void grow_kokkos(tagint **, tagint **, int, int, const char*) {} + void grow_kokkos(tagint **, tagint **, int, int, const char *) {} }; class ModifyKokkos : public Modify { @@ -121,7 +121,7 @@ class DAT { typedef int tdual_int_2d; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/accelerator_omp.h b/src/accelerator_omp.h index 498f3dc417..52d46f29cf 100644 --- a/src/accelerator_omp.h +++ b/src/accelerator_omp.h @@ -33,11 +33,11 @@ class DomainOMP : public Domain { // multi-threaded versions virtual void pbc(); virtual void lamda2x(int); - virtual void lamda2x(double *lamda, double *x) {Domain::lamda2x(lamda,x);} + virtual void lamda2x(double *lamda, double *x) { Domain::lamda2x(lamda, x); } virtual void x2lamda(int); - virtual void x2lamda(double *x, double *lamda) {Domain::x2lamda(x,lamda);} + virtual void x2lamda(double *x, double *lamda) { Domain::x2lamda(x, lamda); } }; -} +} // namespace LAMMPS_NS #endif /* LMP_DOMAIN_OMP_H */ diff --git a/src/angle.h b/src/angle.h index bd48a9ee83..d74b5f9a7d 100644 --- a/src/angle.h +++ b/src/angle.h @@ -14,31 +14,32 @@ #ifndef LMP_ANGLE_H #define LMP_ANGLE_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class Angle : protected Pointers { friend class ThrOMP; friend class FixOMP; + public: int allocated; int *setflag; - int writedata; // 1 if writes coeffs to data file - double energy; // accumulated energies - double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz - double *eatom,**vatom; // accumulated per-atom energy/virial - double **cvatom; // accumulated per-atom centroid virial + int writedata; // 1 if writes coeffs to data file + double energy; // accumulated energies + double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz + double *eatom, **vatom; // accumulated per-atom energy/virial + double **cvatom; // accumulated per-atom centroid virial - int centroidstressflag; // centroid stress compared to two-body stress - // CENTROID_SAME = same as two-body stress - // CENTROID_AVAIL = different and implemented - // CENTROID_NOTAVAIL = different, not yet implemented + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented // KOKKOS host/device flag and data masks ExecutionSpace execution_space; - unsigned int datamask_read,datamask_modify; + unsigned int datamask_read, datamask_modify; int copymode; Angle(class LAMMPS *); @@ -47,34 +48,38 @@ class Angle : protected Pointers { virtual void compute(int, int) = 0; virtual void settings(int, char **) {} virtual void coeff(int, char **) = 0; - virtual void init_style() {}; + virtual void init_style(){}; virtual double equilibrium_angle(int) = 0; virtual void write_restart(FILE *) = 0; virtual void read_restart(FILE *) = 0; - virtual void write_restart_settings(FILE *) {}; - virtual void read_restart_settings(FILE *) {}; + virtual void write_restart_settings(FILE *){}; + virtual void read_restart_settings(FILE *){}; virtual void write_data(FILE *) {} virtual double single(int, int, int, int) = 0; virtual double memory_usage(); protected: - int suffix_flag; // suffix compatibility flag + int suffix_flag; // suffix compatibility flag int evflag; - int eflag_either,eflag_global,eflag_atom; - int vflag_either,vflag_global,vflag_atom,cvflag_atom; - int maxeatom,maxvatom,maxcvatom; + int eflag_either, eflag_global, eflag_atom; + int vflag_either, vflag_global, vflag_atom, cvflag_atom; + int maxeatom, maxvatom, maxcvatom; - void ev_init(int eflag, int vflag, int alloc = 1) { - if (eflag||vflag) ev_setup(eflag, vflag, alloc); - else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = cvflag_atom = 0; + void ev_init(int eflag, int vflag, int alloc = 1) + { + if (eflag || vflag) + ev_setup(eflag, vflag, alloc); + else + evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = + cvflag_atom = 0; } void ev_setup(int, int, int alloc = 1); - void ev_tally(int, int, int, int, int, double, double *, double *, - double, double, double, double, double, double); + void ev_tally(int, int, int, int, int, double, double *, double *, double, double, double, double, + double, double); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/angle_deprecated.h b/src/angle_deprecated.h index a742bcd99d..df42c34d48 100644 --- a/src/angle_deprecated.h +++ b/src/angle_deprecated.h @@ -38,7 +38,7 @@ class AngleDeprecated : public Angle { virtual double single(int, int, int, int) { return 0.0; } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h index a942353c2c..ca357bb505 100644 --- a/src/angle_hybrid.h +++ b/src/angle_hybrid.h @@ -26,9 +26,9 @@ namespace LAMMPS_NS { class AngleHybrid : public Angle { public: - int nstyles; // # of different angle styles - Angle **styles; // class list for each Angle style - char **keywords; // keyword for each Angle style + int nstyles; // # of different angle styles + Angle **styles; // class list for each Angle style + char **keywords; // keyword for each Angle style AngleHybrid(class LAMMPS *); ~AngleHybrid(); @@ -43,16 +43,16 @@ class AngleHybrid : public Angle { double memory_usage(); private: - int *map; // which style each angle type points to + int *map; // which style each angle type points to - int *nanglelist; // # of angles in sub-style anglelists - int *maxangle; // max # of angles sub-style lists can store - int ***anglelist; // anglelist for each sub-style + int *nanglelist; // # of angles in sub-style anglelists + int *maxangle; // max # of angles sub-style lists can store + int ***anglelist; // anglelist for each sub-style void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/angle_zero.h b/src/angle_zero.h index ad51886d8b..2f58378efa 100644 --- a/src/angle_zero.h +++ b/src/angle_zero.h @@ -46,7 +46,7 @@ class AngleZero : public Angle { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/arg_info.h b/src/arg_info.h index 7b8865a1f7..e629778b45 100644 --- a/src/arg_info.h +++ b/src/arg_info.h @@ -19,40 +19,41 @@ #include namespace LAMMPS_NS { - class ArgInfo { - public: - /*! constants for argument types */ - enum ArgTypes { - ERROR =-2, - UNKNOWN =-1, - NONE = 0, - X = 1<<0, - V = 1<<1, - F = 1<<2, - COMPUTE = 1<<3, - FIX = 1<<4, - VARIABLE = 1<<5, - KEYWORD = 1<<6, - TYPE = 1<<7, - MOLECULE = 1<<8, - DNAME = 1<<9, - INAME = 1<<10, - DENSITY_NUMBER = 1<<11, - DENSITY_MASS = 1<<12, - MASS = 1<<13, - TEMPERATURE = 1<<14, - BIN1D = 1<<15, - BIN2D = 1<<16, - BIN3D = 1<<17, - BINSPHERE = 1<<18, - BINCYLINDER = 1<<19 - }; +class ArgInfo { + public: + // clang-format off + /*! constants for argument types */ + enum ArgTypes { + ERROR =-2, + UNKNOWN =-1, + NONE = 0, + X = 1<<0, + V = 1<<1, + F = 1<<2, + COMPUTE = 1<<3, + FIX = 1<<4, + VARIABLE = 1<<5, + KEYWORD = 1<<6, + TYPE = 1<<7, + MOLECULE = 1<<8, + DNAME = 1<<9, + INAME = 1<<10, + DENSITY_NUMBER = 1<<11, + DENSITY_MASS = 1<<12, + MASS = 1<<13, + TEMPERATURE = 1<<14, + BIN1D = 1<<15, + BIN2D = 1<<16, + BIN3D = 1<<17, + BINSPHERE = 1<<18, + BINCYLINDER = 1<<19 + }; + // clang-format on + ArgInfo(const std::string &arg, int allowed = COMPUTE | FIX | VARIABLE); + virtual ~ArgInfo() {} - ArgInfo(const std::string &arg, int allowed=COMPUTE|FIX|VARIABLE); - virtual ~ArgInfo() {} - - public: - /*! get type of reference + public: + /*! get type of reference * * Return a type constant for the reference. This may be either * COMPUTE, FIX, VARIABLE (if not restricted to a subset of those @@ -62,33 +63,33 @@ namespace LAMMPS_NS { * * \return integer with a constant from ArgTypes enumerator */ - int get_type() const { return type; } + int get_type() const { return type; } - /*! get dimension of reference + /*! get dimension of reference * * This will return either 0, 1, 2 depending on whether the * reference has no, one or two "[{number}]" postfixes. * * \return integer with the dimensionality of the reference */ - int get_dim() const { return dim; } + int get_dim() const { return dim; } - /*! get index of first dimension + /*! get index of first dimension * * This will return the number in the first "[{number}]" * postfix or 0 if there is no postfix. * * \return integer with index or the postfix or 0 */ - int get_index1() const { return index1; } + int get_index1() const { return index1; } - /*! get index of second dimension + /*! get index of second dimension * * This will return the number in the second "[{number}]" * postfix or -1 if there is no second postfix. * * \return integer with index of the postfix or -1 */ - int get_index2() const { return index2; } + int get_index2() const { return index2; } - /*! return reference to the ID or name of the reference + /*! return reference to the ID or name of the reference * * This string is pointing to an internal storage element and * is only valid to use while the ArgInfo class instance is @@ -96,18 +97,18 @@ namespace LAMMPS_NS { * with copy_name(). * * \return C-style char * string */ - const char *get_name() const { return name.c_str(); } + const char *get_name() const { return name.c_str(); } - char *copy_name(); + char *copy_name(); - private: - std::string name; - int type, dim, index1, index2; + private: + std::string name; + int type, dim, index1, index2; - // disabled standard methods - ArgInfo() {} - ArgInfo(const ArgInfo &) {} - void operator=(const ArgInfo &) {} - }; -} + // disabled standard methods + ArgInfo() {} + ArgInfo(const ArgInfo &) {} + void operator=(const ArgInfo &) {} +}; +} // namespace LAMMPS_NS #endif diff --git a/src/atom.h b/src/atom.h index a8166bde65..6818b1a962 100644 --- a/src/atom.h +++ b/src/atom.h @@ -21,73 +21,73 @@ namespace LAMMPS_NS { - // forward declaration +// forward declaration - class AtomVec; +class AtomVec; class Atom : protected Pointers { public: char *atom_style; AtomVec *avec; - enum{DOUBLE,INT,BIGINT}; - enum{GROW=0,RESTART=1,BORDER=2}; - enum{ATOMIC=0,MOLECULAR=1,TEMPLATE=2}; - enum{MAP_NONE=0,MAP_ARRAY=1,MAP_HASH=2,MAP_YES=3}; + enum { DOUBLE, INT, BIGINT }; + enum { GROW = 0, RESTART = 1, BORDER = 2 }; + enum { ATOMIC = 0, MOLECULAR = 1, TEMPLATE = 2 }; + enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 }; // atom counts - bigint natoms; // total # of atoms in system, could be 0 - // natoms may not be current if atoms lost - int nlocal,nghost; // # of owned and ghost atoms on this proc - int nmax; // max # of owned+ghost in arrays on this proc - int tag_enable; // 0/1 if atom ID tags are defined - int molecular; // 0 = atomic, 1 = standard molecular system, - // 2 = molecule template system - bigint nellipsoids; // number of ellipsoids - bigint nlines; // number of lines - bigint ntris; // number of triangles - bigint nbodies; // number of bodies + bigint natoms; // total # of atoms in system, could be 0 + // natoms may not be current if atoms lost + int nlocal, nghost; // # of owned and ghost atoms on this proc + int nmax; // max # of owned+ghost in arrays on this proc + int tag_enable; // 0/1 if atom ID tags are defined + int molecular; // 0 = atomic, 1 = standard molecular system, + // 2 = molecule template system + bigint nellipsoids; // number of ellipsoids + bigint nlines; // number of lines + bigint ntris; // number of triangles + bigint nbodies; // number of bodies // system properties - bigint nbonds,nangles,ndihedrals,nimpropers; - int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; - int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; - int extra_bond_per_atom,extra_angle_per_atom; - int extra_dihedral_per_atom,extra_improper_per_atom; + bigint nbonds, nangles, ndihedrals, nimpropers; + int ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes; + int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; + int extra_bond_per_atom, extra_angle_per_atom; + int extra_dihedral_per_atom, extra_improper_per_atom; - int firstgroup; // store atoms in this group first, -1 if unset - int nfirst; // # of atoms in first group on this proc - char *firstgroupname; // group-ID to store first, null pointer if unset + int firstgroup; // store atoms in this group first, -1 if unset + int nfirst; // # of atoms in first group on this proc + char *firstgroupname; // group-ID to store first, null pointer if unset // -------------------------------------------------------------------- // 1st customization section: customize by adding new per-atom variable // per-atom vectors and arrays tagint *tag; - int *type,*mask; + int *type, *mask; imageint *image; - double **x,**v,**f; + double **x, **v, **f; // charged and dipolar particles double *rmass; - double *q,**mu; + double *q, **mu; // finite-size particles double *radius; - double **omega,**angmom,**torque; - int *ellipsoid,*line,*tri,*body; + double **omega, **angmom, **torque; + int *ellipsoid, *line, *tri, *body; // molecular systems tagint *molecule; - int *molindex,*molatom; + int *molindex, *molatom; - int **nspecial; // 0,1,2 = cumulative # of 1-2,1-3,1-4 neighs - tagint **special; // IDs of 1-2,1-3,1-4 neighs of each atom - int maxspecial; // special[nlocal][maxspecial] + int **nspecial; // 0,1,2 = cumulative # of 1-2,1-3,1-4 neighs + tagint **special; // IDs of 1-2,1-3,1-4 neighs of each atom + int maxspecial; // special[nlocal][maxspecial] int *num_bond; int **bond_type; @@ -95,46 +95,46 @@ class Atom : protected Pointers { int *num_angle; int **angle_type; - tagint **angle_atom1,**angle_atom2,**angle_atom3; + tagint **angle_atom1, **angle_atom2, **angle_atom3; int *num_dihedral; int **dihedral_type; - tagint **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4; + tagint **dihedral_atom1, **dihedral_atom2, **dihedral_atom3, **dihedral_atom4; int *num_improper; int **improper_type; - tagint **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4; + tagint **improper_atom1, **improper_atom2, **improper_atom3, **improper_atom4; // PERI package - double *vfrac,*s0; + double *vfrac, *s0; double **x0; // SPIN package - double **sp,**fm,**fm_long; + double **sp, **fm, **fm_long; // USER_EFF and USER-AWPMD packages int *spin; - double *eradius,*ervel,*erforce; + double *eradius, *ervel, *erforce; double *ervelforce; - double **cs,**csforce,**vforce; + double **cs, **csforce, **vforce; int *etag; // USER-DPD package - double *uCond,*uMech,*uChem,*uCGnew,*uCG; + double *uCond, *uMech, *uChem, *uCGnew, *uCG; double *duChem; double *dpdTheta; int nspecies_dpd; // USER-MESO package - double **cc,**cc_flux; // cc = chemical concentration - double *edpd_temp,*edpd_flux; // temperature and heat flux + double **cc, **cc_flux; // cc = chemical concentration + double *edpd_temp, *edpd_flux; // temperature and heat flux double *vest_temp; - double *edpd_cv; // heat capacity + double *edpd_cv; // heat capacity int cc_species; // USER-MESONT package @@ -154,7 +154,7 @@ class Atom : protected Pointers { // USER-SPH package - double *rho,*drho,*esph,*desph,*cv; + double *rho, *drho, *esph, *desph, *cv; double **vest; // end of customization section @@ -166,17 +166,17 @@ class Atom : protected Pointers { // most are existence flags for per-atom vectors and arrays // 1 if variable is used, 0 if not - int sphere_flag,ellipsoid_flag,line_flag,tri_flag,body_flag; - int peri_flag,electron_flag; - int wavepacket_flag,sph_flag; + int sphere_flag, ellipsoid_flag, line_flag, tri_flag, body_flag; + int peri_flag, electron_flag; + int wavepacket_flag, sph_flag; - int molecule_flag,molindex_flag,molatom_flag; - int q_flag,mu_flag; - int rmass_flag,radius_flag,omega_flag,torque_flag,angmom_flag; - int vfrac_flag,spin_flag,eradius_flag,ervel_flag,erforce_flag; - int cs_flag,csforce_flag,vforce_flag,ervelforce_flag,etag_flag; - int rho_flag,esph_flag,cv_flag,vest_flag; - int dpd_flag,edpd_flag,tdpd_flag; + int molecule_flag, molindex_flag, molatom_flag; + int q_flag, mu_flag; + int rmass_flag, radius_flag, omega_flag, torque_flag, angmom_flag; + int vfrac_flag, spin_flag, eradius_flag, ervel_flag, erforce_flag; + int cs_flag, csforce_flag, vforce_flag, ervelforce_flag, etag_flag; + int rho_flag, esph_flag, cv_flag, vest_flag; + int dpd_flag, edpd_flag, tdpd_flag; int mesont_flag; // SPIN package @@ -186,9 +186,9 @@ class Atom : protected Pointers { // USER-SMD package int x0_flag; - int smd_flag,damage_flag; - int contact_radius_flag,smd_data_9_flag,smd_stress_flag; - int eff_plastic_strain_flag,eff_plastic_strain_rate_flag; + int smd_flag, damage_flag; + int contact_radius_flag, smd_data_9_flag, smd_stress_flag; + int eff_plastic_strain_flag, eff_plastic_strain_rate_flag; // Peridynamics scale factor, used by dump cfg @@ -211,14 +211,14 @@ class Atom : protected Pointers { }; PerAtom *peratom; - int nperatom,maxperatom; + int nperatom, maxperatom; // custom arrays used by fix property/atom int **ivector; double **dvector; - char **iname,**dname; - int nivector,ndvector; + char **iname, **dname; + int nivector, ndvector; // molecule templates // each template can be a set of consecutive molecules @@ -239,32 +239,32 @@ class Atom : protected Pointers { // callback ptrs for atom arrays managed by fix classes - int nextra_grow,nextra_restart,nextra_border; // # of callbacks of each type - int *extra_grow,*extra_restart,*extra_border; // index of fix to callback to - int nextra_grow_max,nextra_restart_max; // size of callback lists + int nextra_grow, nextra_restart, nextra_border; // # of callbacks of each type + int *extra_grow, *extra_restart, *extra_border; // index of fix to callback to + int nextra_grow_max, nextra_restart_max; // size of callback lists int nextra_border_max; int nextra_store; - int map_style; // style of atom map: 0=none, 1=array, 2=hash - int map_user; // user requested map style: - // 0 = no request, 1=array, 2=hash, 3=yes - tagint map_tag_max; // max atom ID that map() is setup for - std::set *unique_tags; // set to ensure that bodies have unique tags + int map_style; // style of atom map: 0=none, 1=array, 2=hash + int map_user; // user requested map style: + // 0 = no request, 1=array, 2=hash, 3=yes + tagint map_tag_max; // max atom ID that map() is setup for + std::set *unique_tags; // set to ensure that bodies have unique tags // spatial sorting of atoms - int sortfreq; // sort atoms every this many steps, 0 = off - bigint nextsort; // next timestep to sort on - double userbinsize; // requested sort bin size + int sortfreq; // sort atoms every this many steps, 0 = off + bigint nextsort; // next timestep to sort on + double userbinsize; // requested sort bin size // indices of atoms with same ID - int *sametag; // sametag[I] = next atom with same ID, -1 if no more + int *sametag; // sametag[I] = next atom with same ID, -1 if no more // AtomVec factory types and map typedef AtomVec *(*AtomVecCreator)(LAMMPS *); - typedef std::map AtomVecCreatorMap; + typedef std::map AtomVecCreatorMap; AtomVecCreatorMap *avec_map; // -------------------------------------------------------------------- @@ -275,10 +275,9 @@ class Atom : protected Pointers { void settings(class Atom *); void peratom_create(); - void add_peratom(const char *, void *, int, int, int threadflag=0); + void add_peratom(const char *, void *, int, int, int threadflag = 0); void add_peratom_change_columns(const char *, int); - void add_peratom_vary(const char *, void *, int, int *, - void *, int collength=0); + void add_peratom_vary(const char *, void *, int, int *, void *, int collength = 0); void create_avec(const std::string &, int, char **, int); virtual AtomVec *new_avec(const std::string &, int, int &); @@ -337,13 +336,13 @@ class Atom : protected Pointers { void *extract(const char *); int extract_datatype(const char *); - inline int* get_map_array() {return map_array;}; - inline int get_map_size() {return map_tag_max+1;}; - inline int get_max_same() {return max_same;}; - inline int get_map_maxarray() {return map_maxarray+1;}; + inline int *get_map_array() { return map_array; }; + inline int get_map_size() { return map_tag_max + 1; }; + inline int get_max_same() { return max_same; }; + inline int get_map_maxarray() { return map_maxarray + 1; }; // NOTE: placeholder method until KOKKOS/AtomVec is refactored - int memcheck(const char *) {return 1;} + int memcheck(const char *) { return 1; } double memory_usage(); @@ -351,10 +350,14 @@ class Atom : protected Pointers { // map lookup function inlined for efficiency // return -1 if no map defined - inline int map(tagint global) { - if (map_style == 1) return map_array[global]; - else if (map_style == 2) return map_find_hash(global); - else return -1; + inline int map(tagint global) + { + if (map_style == 1) + return map_array[global]; + else if (map_style == 2) + return map_find_hash(global); + else + return -1; }; void map_init(int check = 1); @@ -366,37 +369,36 @@ class Atom : protected Pointers { int map_find_hash(tagint); protected: - // global to local ID mapping - int *map_array; // direct map via array that holds map_tag_max - int map_maxarray; // allocated size of map_array (1 larger than this) + int *map_array; // direct map via array that holds map_tag_max + int map_maxarray; // allocated size of map_array (1 larger than this) - struct HashElem { // hashed map - tagint global; // key to search on = global ID - int local; // value associated with key = local index - int next; // next entry in this bucket, -1 if last + struct HashElem { // hashed map + tagint global; // key to search on = global ID + int local; // value associated with key = local index + int next; // next entry in this bucket, -1 if last }; - int map_nhash; // # of entries hash table can hold - int map_nused; // # of actual entries in hash table - int map_free; // ptr to 1st unused entry in hash table - int map_nbucket; // # of hash buckets - int *map_bucket; // ptr to 1st entry in each bucket - HashElem *map_hash; // hash table + int map_nhash; // # of entries hash table can hold + int map_nused; // # of actual entries in hash table + int map_free; // ptr to 1st unused entry in hash table + int map_nbucket; // # of hash buckets + int *map_bucket; // ptr to 1st entry in each bucket + HashElem *map_hash; // hash table - int max_same; // allocated size of sametag + int max_same; // allocated size of sametag // spatial sorting of atoms - int nbins; // # of sorting bins - int nbinx,nbiny,nbinz; // bins in each dimension - int maxbin; // max # of bins - int maxnext; // max size of next,permute - int *binhead; // 1st atom in each bin - int *next; // next atom in bin - int *permute; // permutation vector - double bininvx,bininvy,bininvz; // inverse actual bin sizes - double bboxlo[3],bboxhi[3]; // bounding box of my sub-domain + int nbins; // # of sorting bins + int nbinx, nbiny, nbinz; // bins in each dimension + int maxbin; // max # of bins + int maxnext; // max size of next,permute + int *binhead; // 1st atom in each bin + int *next; // next atom in bin + int *permute; // permutation vector + double bininvx, bininvy, bininvz; // inverse actual bin sizes + double bboxlo[3], bboxhi[3]; // bounding box of my sub-domain void set_atomflag_defaults(); void setup_sort_bins(); @@ -406,7 +408,7 @@ class Atom : protected Pointers { template static AtomVec *avec_creator(LAMMPS *); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/atom_masks.h b/src/atom_masks.h index 84faa492fb..9fb4e8bdf0 100644 --- a/src/atom_masks.h +++ b/src/atom_masks.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/atom_vec.h b/src/atom_vec.h index a1bd8fd812..210ec720a7 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -14,56 +14,56 @@ #ifndef LMP_ATOM_VEC_H #define LMP_ATOM_VEC_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export #include namespace LAMMPS_NS { class AtomVec : protected Pointers { public: - enum {PER_ATOM=0,PER_TYPE=1}; - int molecular; // 0 = atomic, 1 = molecular system, 2 = molecular template system - int bonds_allow,angles_allow; // 1 if bonds, angles are used - int dihedrals_allow,impropers_allow; // 1 if dihedrals, impropers used - int mass_type; // 1 if per-type masses - int dipole_type; // 1 if per-type dipole moments - int forceclearflag; // 1 if has forceclear() method + enum { PER_ATOM = 0, PER_TYPE = 1 }; + int molecular; // 0 = atomic, 1 = molecular system, 2 = molecular template system + int bonds_allow, angles_allow; // 1 if bonds, angles are used + int dihedrals_allow, impropers_allow; // 1 if dihedrals, impropers used + int mass_type; // 1 if per-type masses + int dipole_type; // 1 if per-type dipole moments + int forceclearflag; // 1 if has forceclear() method - int comm_x_only; // 1 if only exchange x in forward comm - int comm_f_only; // 1 if only exchange f in reverse comm + int comm_x_only; // 1 if only exchange x in forward comm + int comm_f_only; // 1 if only exchange f in reverse comm - int size_forward; // # of values per atom in comm - int size_reverse; // # in reverse comm - int size_border; // # in border comm - int size_velocity; // # of velocity based quantities - int size_data_atom; // number of values in Atom line - int size_data_vel; // number of values in Velocity line - int xcol_data; // column (1-N) where x is in Atom line - int maxexchange; // max size of exchanged atom - // only needs to be set if size > BUFEXTRA + int size_forward; // # of values per atom in comm + int size_reverse; // # in reverse comm + int size_border; // # in border comm + int size_velocity; // # of velocity based quantities + int size_data_atom; // number of values in Atom line + int size_data_vel; // number of values in Velocity line + int xcol_data; // column (1-N) where x is in Atom line + int maxexchange; // max size of exchanged atom + // only needs to be set if size > BUFEXTRA - int bonus_flag; // 1 if stores bonus data - int size_forward_bonus; // # in forward bonus comm - int size_border_bonus; // # in border bonus comm - int size_restart_bonus_one; // # in restart bonus comm - int size_data_bonus; // number of values in Bonus line + int bonus_flag; // 1 if stores bonus data + int size_forward_bonus; // # in forward bonus comm + int size_border_bonus; // # in border bonus comm + int size_restart_bonus_one; // # in restart bonus comm + int size_data_bonus; // number of values in Bonus line - class Molecule **onemols; // list of molecules for style template - int nset; // # of molecules in list + class Molecule **onemols; // list of molecules for style template + int nset; // # of molecules in list - int kokkosable; // 1 if atom style is KOKKOS-enabled + int kokkosable; // 1 if atom style is KOKKOS-enabled - int nargcopy; // copy of command-line args for atom_style command - char **argcopy; // used when AtomVec is realloced (restart,replicate) + int nargcopy; // copy of command-line args for atom_style command + char **argcopy; // used when AtomVec is realloced (restart,replicate) // additional list of peratom fields operated on by different methods // set or created by child styles - char *fields_grow,*fields_copy; - char *fields_comm,*fields_comm_vel,*fields_reverse; - char *fields_border,*fields_border_vel; - char *fields_exchange,*fields_restart; - char *fields_create,*fields_data_atom,*fields_data_vel; + char *fields_grow, *fields_copy; + char *fields_comm, *fields_comm_vel, *fields_reverse; + char *fields_border, *fields_border_vel; + char *fields_exchange, *fields_restart; + char *fields_create, *fields_data_atom, *fields_data_vel; // methods @@ -89,7 +89,7 @@ class AtomVec : protected Pointers { virtual void unpack_comm(int, int, double *); virtual void unpack_comm_vel(int, int, double *); - virtual int pack_comm_bonus(int, int *, double *) {return 0;} + virtual int pack_comm_bonus(int, int *, double *) { return 0; } virtual void unpack_comm_bonus(int, int, double *) {} virtual int pack_reverse(int, int, double *); @@ -100,14 +100,14 @@ class AtomVec : protected Pointers { virtual void unpack_border(int, int, double *); virtual void unpack_border_vel(int, int, double *); - virtual int pack_border_bonus(int, int *, double *) {return 0;} - virtual int unpack_border_bonus(int, int, double *) {return 0;} + virtual int pack_border_bonus(int, int *, double *) { return 0; } + virtual int unpack_border_bonus(int, int, double *) { return 0; } virtual int pack_exchange(int, double *); virtual int unpack_exchange(double *); - virtual int pack_exchange_bonus(int, double *) {return 0;} - virtual int unpack_exchange_bonus(int, double *) {return 0;} + virtual int pack_exchange_bonus(int, double *) { return 0; } + virtual int unpack_exchange_bonus(int, double *) { return 0; } virtual int size_restart(); virtual int pack_restart(int, double *); @@ -117,9 +117,9 @@ class AtomVec : protected Pointers { virtual void pack_restart_post(int) {} virtual void unpack_restart_init(int) {} - virtual int size_restart_bonus() {return 0;} - virtual int pack_restart_bonus(int, double *) {return 0;} - virtual int unpack_restart_bonus(int, double *) {return 0;} + virtual int size_restart_bonus() { return 0; } + virtual int pack_restart_bonus(int, double *) { return 0; } + virtual int unpack_restart_bonus(int, double *) { return 0; } virtual void create_atom(int, double *); virtual void create_atom_post(int) {} @@ -147,55 +147,55 @@ class AtomVec : protected Pointers { virtual int pack_improper(tagint **); virtual void write_improper(FILE *, int, tagint **, int); - virtual int pack_data_bonus(double *, int) {return 0;} + virtual int pack_data_bonus(double *, int) { return 0; } virtual void write_data_bonus(FILE *, int, double *, int) {} - virtual int property_atom(char *) {return -1;} + virtual int property_atom(char *) { return -1; } virtual void pack_property_atom(int, double *, int, int) {} virtual double memory_usage(); - virtual double memory_usage_bonus() {return 0;} + virtual double memory_usage_bonus() { return 0; } // old hybrid functions, needed by Kokkos package - virtual int pack_comm_hybrid(int, int *, double *) {return 0;} - virtual int unpack_comm_hybrid(int, int, double *) {return 0;} - virtual int pack_reverse_hybrid(int, int, double *) {return 0;} - virtual int unpack_reverse_hybrid(int, int *, double *) {return 0;} - virtual int pack_border_hybrid(int, int *, double *) {return 0;} - virtual int unpack_border_hybrid(int, int, double *) {return 0;} - virtual int data_atom_hybrid(int, char **) {return 0;} - virtual int data_vel_hybrid(int, char **) {return 0;} - virtual int pack_data_hybrid(int, double *) {return 0;} - virtual int write_data_hybrid(FILE *, double *) {return 0;} - virtual int pack_vel_hybrid(int, double *) {return 0;} - virtual int write_vel_hybrid(FILE *, double *) {return 0;} + virtual int pack_comm_hybrid(int, int *, double *) { return 0; } + virtual int unpack_comm_hybrid(int, int, double *) { return 0; } + virtual int pack_reverse_hybrid(int, int, double *) { return 0; } + virtual int unpack_reverse_hybrid(int, int *, double *) { return 0; } + virtual int pack_border_hybrid(int, int *, double *) { return 0; } + virtual int unpack_border_hybrid(int, int, double *) { return 0; } + virtual int data_atom_hybrid(int, char **) { return 0; } + virtual int data_vel_hybrid(int, char **) { return 0; } + virtual int pack_data_hybrid(int, double *) { return 0; } + virtual int write_data_hybrid(FILE *, double *) { return 0; } + virtual int pack_vel_hybrid(int, double *) { return 0; } + virtual int write_vel_hybrid(FILE *, double *) { return 0; } protected: - int nmax; // local copy of atom->nmax - int deform_vremap; // local copy of domain properties + int nmax; // local copy of atom->nmax + int deform_vremap; // local copy of domain properties int deform_groupbit; double *h_rate; - tagint *tag; // peratom fields common to all styles - int *type,*mask; + tagint *tag; // peratom fields common to all styles + int *type, *mask; imageint *image; - double **x,**v,**f; + double **x, **v, **f; // standard list of peratom fields always operated on by different methods // common to all styles, so not listed in field strings - const char *default_grow,*default_copy; - const char *default_comm,*default_comm_vel,*default_reverse; - const char *default_border,*default_border_vel; - const char *default_exchange,*default_restart; - const char *default_create,*default_data_atom,*default_data_vel; + const char *default_grow, *default_copy; + const char *default_comm, *default_comm_vel, *default_reverse; + const char *default_border, *default_border_vel; + const char *default_exchange, *default_restart; + const char *default_create, *default_data_atom, *default_data_vel; struct Method { std::vector pdata; std::vector datatype; std::vector cols; - std::vector maxcols; + std::vector maxcols; std::vector collength; std::vector plength; std::vector index; @@ -203,13 +203,13 @@ class AtomVec : protected Pointers { void resize(int nfield); }; - Method mgrow,mcopy; - Method mcomm,mcomm_vel,mreverse,mborder,mborder_vel,mexchange,mrestart; - Method mcreate,mdata_atom,mdata_vel; + Method mgrow, mcopy; + Method mcomm, mcomm_vel, mreverse, mborder, mborder_vel, mexchange, mrestart; + Method mcreate, mdata_atom, mdata_vel; - int ngrow,ncopy; - int ncomm,ncomm_vel,nreverse,nborder,nborder_vel,nexchange,nrestart; - int ncreate,ndata_atom,ndata_vel; + int ngrow, ncopy; + int ncomm, ncomm_vel, nreverse, nborder, nborder_vel, nexchange, nrestart; + int ncreate, ndata_atom, ndata_vel; // thread info for fields that are duplicated over threads // used by fields in grow() and memory_usage() @@ -225,7 +225,7 @@ class AtomVec : protected Pointers { void init_method(int, Method *); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index 4ec0ff2c10..00af1ce5ca 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -30,7 +30,7 @@ class AtomVecAtomic : public AtomVec { ~AtomVecAtomic() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index 32af2838eb..3b2195b366 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -31,8 +31,8 @@ class AtomVecBody : public AtomVec { struct Bonus { double quat[4]; double inertia[3]; - int ninteger,ndouble; - int iindex,dindex; + int ninteger, ndouble; + int iindex, dindex; int *ivalue; double *dvalue; int ilocal; @@ -75,11 +75,11 @@ class AtomVecBody : public AtomVec { private: int *body; - double *rmass,*radius; + double *rmass, *radius; double **angmom; - int nghost_bonus,nmax_bonus; - int intdoubleratio; // sizeof(double) / sizeof(int) + int nghost_bonus, nmax_bonus; + int intdoubleratio; // sizeof(double) / sizeof(int) int body_flag; MyPoolChunk *icp; @@ -90,7 +90,7 @@ class AtomVecBody : public AtomVec { // check(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index 4c5f2c2e81..8239ba6bb1 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -29,7 +29,7 @@ class AtomVecCharge : public AtomVec { AtomVecCharge(class LAMMPS *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index 6b1636d7da..d014980e4f 100644 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -70,7 +70,7 @@ class AtomVecEllipsoid : public AtomVec { double *rmass; double **angmom; - int nghost_bonus,nmax_bonus; + int nghost_bonus, nmax_bonus; int ellipsoid_flag; double rmass_one; @@ -78,7 +78,7 @@ class AtomVecEllipsoid : public AtomVec { void copy_bonus_all(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index 203219861a..c9b52d2723 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -82,7 +82,7 @@ class AtomVecHybrid : public AtomVec { int known_style(char *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index d07d16e4bb..34da38bc1b 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class AtomVecLine : public AtomVec { public: struct Bonus { - double length,theta; + double length, theta; int ilocal; }; struct Bonus *bonus; @@ -67,10 +67,10 @@ class AtomVecLine : public AtomVec { private: int *line; - double *radius,*rmass; + double *radius, *rmass; double **omega; - int nghost_bonus,nmax_bonus; + int nghost_bonus, nmax_bonus; int line_flag; double rmass_one; @@ -79,7 +79,7 @@ class AtomVecLine : public AtomVec { // void consistency_check(int, char *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index 0fdf908f1c..ef93a39fbc 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -37,14 +37,14 @@ class AtomVecSphere : public AtomVec { void pack_data_post(int); private: - double *radius,*rmass; + double *radius, *rmass; double **omega; int radvary; - double radius_one,rmass_one; + double radius_one, rmass_one; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index 8f873fa412..b29c9b94a8 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -28,7 +28,7 @@ class AtomVecTri : public AtomVec { public: struct Bonus { double quat[4]; - double c1[3],c2[3],c3[3]; + double c1[3], c2[3], c3[3]; double inertia[3]; int ilocal; }; @@ -69,10 +69,10 @@ class AtomVecTri : public AtomVec { private: int *tri; - double *radius,*rmass; - double **omega,**angmom; + double *radius, *rmass; + double **omega, **angmom; - int nghost_bonus,nmax_bonus; + int nghost_bonus, nmax_bonus; int tri_flag; double rmass_one; @@ -80,7 +80,7 @@ class AtomVecTri : public AtomVec { void copy_bonus_all(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/balance.h b/src/balance.h index 56551f65fe..930edba26c 100644 --- a/src/balance.h +++ b/src/balance.h @@ -27,10 +27,10 @@ namespace LAMMPS_NS { class Balance : public Command { public: class RCB *rcb; - class FixStore *fixstore; // per-atom weights stored in FixStore - int wtflag; // 1 if particle weighting is used - int varflag; // 1 if weight style var(iable) is used - int outflag; // 1 for output of balance results to file + class FixStore *fixstore; // per-atom weights stored in FixStore + int wtflag; // 1 if particle weighting is used + int varflag; // 1 if weight style var(iable) is used + int outflag; // 1 for output of balance results to file Balance(class LAMMPS *); ~Balance(); @@ -46,38 +46,38 @@ class Balance : public Command { void dumpout(bigint); private: - int me,nprocs; + int me, nprocs; - double thresh; // threshold to perform LB - int style; // style of LB - int xflag,yflag,zflag; // xyz LB flags - double *user_xsplit,*user_ysplit,*user_zsplit; // params for xyz LB - int oldrcb; // use old-style RCB compute + double thresh; // threshold to perform LB + int style; // style of LB + int xflag, yflag, zflag; // xyz LB flags + double *user_xsplit, *user_ysplit, *user_zsplit; // params for xyz LB + int oldrcb; // use old-style RCB compute - int nitermax; // params for shift LB + int nitermax; // params for shift LB double stopthresh; char bstr[4]; - int shift_allocate; // 1 if SHIFT vectors have been allocated - int ndim; // length of balance string bstr - int *bdim; // XYZ for each character in bstr - double *onecost; // work vector of counts in one dim - double *allcost; // counts for slices in one dim - double *sum; // cumulative count for slices in one dim - double *target; // target sum for slices in one dim - double *lo,*hi; // lo/hi split coords that bound each target - double *losum,*hisum; // cumulative counts at lo/hi coords - int rho; // 0 for geometric recursion - // 1 for density weighted recursion + int shift_allocate; // 1 if SHIFT vectors have been allocated + int ndim; // length of balance string bstr + int *bdim; // XYZ for each character in bstr + double *onecost; // work vector of counts in one dim + double *allcost; // counts for slices in one dim + double *sum; // cumulative count for slices in one dim + double *target; // target sum for slices in one dim + double *lo, *hi; // lo/hi split coords that bound each target + double *losum, *hisum; // cumulative counts at lo/hi coords + int rho; // 0 for geometric recursion + // 1 for density weighted recursion - double *proccost; // particle cost per processor - double *allproccost; // proccost summed across procs + double *proccost; // particle cost per processor + double *allproccost; // proccost summed across procs - int nimbalance; // number of user-specified weight styles - class Imbalance **imbalances; // list of Imb classes, one per weight style - double *weight; // ptr to FixStore weight vector + int nimbalance; // number of user-specified weight styles + class Imbalance **imbalances; // list of Imb classes, one per weight style + double *weight; // ptr to FixStore weight vector - FILE *fp; // balance output file + FILE *fp; // balance output file int firststep; double imbalance_splits(); @@ -90,7 +90,7 @@ class Balance : public Command { #endif }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/body.h b/src/body.h index 72e66a3a15..b278d67199 100644 --- a/src/body.h +++ b/src/body.h @@ -14,8 +14,8 @@ #ifndef LMP_BODY_H #define LMP_BODY_H +#include "atom_vec_body.h" // IWYU pragma: keep #include "pointers.h" -#include "atom_vec_body.h" // IWYU pragma: keep namespace LAMMPS_NS { @@ -25,24 +25,23 @@ class Body : protected Pointers { MyPoolChunk *dcp; char *style; - int size_forward; // max extra values packed for comm - int size_border; // max extra values packed for border comm - int maxexchange; // max size of exchanged atom + int size_forward; // max extra values packed for comm + int size_border; // max extra values packed for border comm + int maxexchange; // max size of exchanged atom - AtomVecBody *avec; // ptr to class that stores body bonus info + AtomVecBody *avec; // ptr to class that stores body bonus info Body(class LAMMPS *, int, char **); virtual ~Body(); // methods implemented by child classes - virtual int pack_comm_body(struct AtomVecBody::Bonus *, double *) {return 0;} - virtual int unpack_comm_body(struct AtomVecBody::Bonus *, double *) {return 0;} - virtual int pack_border_body(struct AtomVecBody::Bonus *, double *) {return 0;} - virtual int unpack_border_body(struct AtomVecBody::Bonus *, - double *) {return 0;} + virtual int pack_comm_body(struct AtomVecBody::Bonus *, double *) { return 0; } + virtual int unpack_comm_body(struct AtomVecBody::Bonus *, double *) { return 0; } + virtual int pack_border_body(struct AtomVecBody::Bonus *, double *) { return 0; } + virtual int unpack_border_body(struct AtomVecBody::Bonus *, double *) { return 0; } - virtual void data_body(int, int, int, int*, double *) = 0; + virtual void data_body(int, int, int, int *, double *) = 0; virtual int pack_data_body(tagint, int, double *) = 0; virtual int write_data_body(FILE *, double *) = 0; @@ -51,10 +50,10 @@ class Body : protected Pointers { virtual void output(int, int, double *) = 0; virtual int image(int, double, double, int *&, double **&) = 0; - virtual double radius_body(int, int, int *, double *) {return 0.0;} + virtual double radius_body(int, int, int *, double *) { return 0.0; } }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/bond.h b/src/bond.h index e148113ea9..f5d7d95901 100644 --- a/src/bond.h +++ b/src/bond.h @@ -14,27 +14,28 @@ #ifndef LMP_BOND_H #define LMP_BOND_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class Bond : protected Pointers { friend class ThrOMP; friend class FixOMP; + public: int allocated; int *setflag; - int writedata; // 1 if writes coeffs to data file - double energy; // accumulated energies - double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz - double *eatom,**vatom; // accumulated per-atom energy/virial + int writedata; // 1 if writes coeffs to data file + double energy; // accumulated energies + double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz + double *eatom, **vatom; // accumulated per-atom energy/virial - int reinitflag; // 1 if compatible with fix adapt and alike + int reinitflag; // 1 if compatible with fix adapt and alike // KOKKOS host/device flag and data masks ExecutionSpace execution_space; - unsigned int datamask_read,datamask_modify; + unsigned int datamask_read, datamask_modify; int copymode; Bond(class LAMMPS *); @@ -47,33 +48,37 @@ class Bond : protected Pointers { virtual double equilibrium_distance(int) = 0; virtual void write_restart(FILE *) = 0; virtual void read_restart(FILE *) = 0; - virtual void write_restart_settings(FILE *) {}; - virtual void read_restart_settings(FILE *) {}; + virtual void write_restart_settings(FILE *){}; + virtual void read_restart_settings(FILE *){}; virtual void write_data(FILE *) {} virtual double single(int, double, int, int, double &) = 0; virtual double memory_usage(); - virtual void *extract(const char *, int &) {return nullptr;} + virtual void *extract(const char *, int &) { return nullptr; } virtual void reinit(); - void write_file(int, char**); + void write_file(int, char **); protected: - int suffix_flag; // suffix compatibility flag + int suffix_flag; // suffix compatibility flag int evflag; - int eflag_either,eflag_global,eflag_atom; - int vflag_either,vflag_global,vflag_atom; - int maxeatom,maxvatom; + int eflag_either, eflag_global, eflag_atom; + int vflag_either, vflag_global, vflag_atom; + int maxeatom, maxvatom; - void ev_init(int eflag, int vflag, int alloc = 1) { - if (eflag||vflag) ev_setup(eflag, vflag, alloc); - else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = 0; + void ev_init(int eflag, int vflag, int alloc = 1) + { + if (eflag || vflag) + ev_setup(eflag, vflag, alloc); + else + evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = + 0; } void ev_setup(int, int, int alloc = 1); void ev_tally(int, int, int, int, double, double, double, double, double); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/bond_deprecated.h b/src/bond_deprecated.h index 3595e51da8..932c90349c 100644 --- a/src/bond_deprecated.h +++ b/src/bond_deprecated.h @@ -38,7 +38,7 @@ class BondDeprecated : public Bond { virtual double single(int, double, int, int, double &) { return 0.0; } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index 81514850e2..ba5da1a57f 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -28,9 +28,9 @@ class BondHybrid : public Bond { friend class Force; public: - int nstyles; // # of different bond styles - Bond **styles; // class list for each Bond style - char **keywords; // keyword for each Bond style + int nstyles; // # of different bond styles + Bond **styles; // class list for each Bond style + char **keywords; // keyword for each Bond style BondHybrid(class LAMMPS *); ~BondHybrid(); @@ -45,16 +45,16 @@ class BondHybrid : public Bond { double memory_usage(); private: - int *map; // which style each bond type points to - int has_quartic; // which style, if any is a quartic bond style - int *nbondlist; // # of bonds in sub-style bondlists - int *maxbond; // max # of bonds sub-style lists can store - int ***bondlist; // bondlist for each sub-style + int *map; // which style each bond type points to + int has_quartic; // which style, if any is a quartic bond style + int *nbondlist; // # of bonds in sub-style bondlists + int *maxbond; // max # of bonds sub-style lists can store + int ***bondlist; // bondlist for each sub-style void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/bond_zero.h b/src/bond_zero.h index 5480b011e0..ce28cfe97e 100644 --- a/src/bond_zero.h +++ b/src/bond_zero.h @@ -47,7 +47,7 @@ class BondZero : public Bond { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/change_box.h b/src/change_box.h index c98afede3a..5b7e8e2988 100644 --- a/src/change_box.h +++ b/src/change_box.h @@ -34,25 +34,25 @@ class ChangeBox : public Command { double scale[3]; struct Operation { - int style,flavor; - int dim,boundindex; - int vdim1,vdim2; - double flo,fhi,ftilt; - double dlo,dhi,dtilt; + int style, flavor; + int dim, boundindex; + int vdim1, vdim2; + double flo, fhi, ftilt; + double dlo, dhi, dtilt; double scale; }; Operation *ops; int nops; - double boxlo[3],h_inv[6]; + double boxlo[3], h_inv[6]; void options(int, char **); void save_box_state(); void volume_preserve(int, int, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/citeme.h b/src/citeme.h index 4694b5b783..6b259fd418 100644 --- a/src/citeme.h +++ b/src/citeme.h @@ -23,21 +23,21 @@ class CiteMe : protected Pointers { public: CiteMe(class LAMMPS *, int, int, const char *); virtual ~CiteMe(); - void add(const std::string &); // register publication for output - void flush(); // flush buffers to screen and logfile - enum {VERBOSE, TERSE}; + void add(const std::string &); // register publication for output + void flush(); // flush buffers to screen and logfile + enum { VERBOSE, TERSE }; private: - FILE *fp; // explicit citation file pointer or NULL - std::string citefile; // name of the explicit citation file. - int screen_flag; // determine whether verbose or terse output - int logfile_flag; // determine whether verbose or terse output - std::string scrbuffer; // output buffer for screen - std::string logbuffer; // output buffer for logfile + FILE *fp; // explicit citation file pointer or NULL + std::string citefile; // name of the explicit citation file. + int screen_flag; // determine whether verbose or terse output + int logfile_flag; // determine whether verbose or terse output + std::string scrbuffer; // output buffer for screen + std::string logbuffer; // output buffer for logfile typedef std::set citeset; - citeset *cs; // registered set of publications + citeset *cs; // registered set of publications }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/comm.h b/src/comm.h index df016c0b72..1804ac173f 100644 --- a/src/comm.h +++ b/src/comm.h @@ -14,7 +14,7 @@ #ifndef LMP_COMM_H #define LMP_COMM_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { @@ -24,41 +24,41 @@ class Comm : protected Pointers { int layout; // LAYOUT_UNIFORM = equal-sized bricks // LAYOUT_NONUNIFORM = logical bricks, but diff sizes via LB // LAYOUT_TILED = general tiling, due to RCB LB - enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; - int mode; // 0 = single cutoff, 1 = multi-collection cutoff, 2 = multiold-type cutoff - enum{SINGLE,MULTI,MULTIOLD}; + enum { LAYOUT_UNIFORM, LAYOUT_NONUNIFORM, LAYOUT_TILED }; + int mode; // 0 = single cutoff, 1 = multi-collection cutoff, 2 = multiold-type cutoff + enum { SINGLE, MULTI, MULTIOLD }; - int me,nprocs; // proc info - int ghost_velocity; // 1 if ghost atoms have velocity, 0 if not - double cutghost[3]; // cutoffs used for acquiring ghost atoms - double cutghostuser; // user-specified ghost cutoff (mode == SINGLE) - double *cutusermulti; // per collection user ghost cutoff (mode == MULTI) - double *cutusermultiold; // per type user ghost cutoff (mode == MULTIOLD) - int ncollections; // # of collections known by comm, used to test if # has changed - int ncollections_cutoff; // # of collections stored b cutoff/multi - int recv_from_partition; // recv proc layout from this partition - int send_to_partition; // send my proc layout to this partition - // -1 if no recv or send - int other_partition_style; // 0 = recv layout dims must be multiple of - // my layout dims + int me, nprocs; // proc info + int ghost_velocity; // 1 if ghost atoms have velocity, 0 if not + double cutghost[3]; // cutoffs used for acquiring ghost atoms + double cutghostuser; // user-specified ghost cutoff (mode == SINGLE) + double *cutusermulti; // per collection user ghost cutoff (mode == MULTI) + double *cutusermultiold; // per type user ghost cutoff (mode == MULTIOLD) + int ncollections; // # of collections known by comm, used to test if # has changed + int ncollections_cutoff; // # of collections stored b cutoff/multi + int recv_from_partition; // recv proc layout from this partition + int send_to_partition; // send my proc layout to this partition + // -1 if no recv or send + int other_partition_style; // 0 = recv layout dims must be multiple of + // my layout dims - int nthreads; // OpenMP threads per MPI process + int nthreads; // OpenMP threads per MPI process // public settings specific to layout = UNIFORM, NONUNIFORM - int procgrid[3]; // procs assigned in each dim of 3d grid - int user_procgrid[3]; // user request for procs in each dim - int myloc[3]; // which proc I am in each dim - int procneigh[3][2]; // my 6 neighboring procs, 0/1 = left/right - double *xsplit,*ysplit,*zsplit; // fractional (0-1) sub-domain sizes - int ***grid2proc; // which proc owns i,j,k loc in 3d grid + int procgrid[3]; // procs assigned in each dim of 3d grid + int user_procgrid[3]; // user request for procs in each dim + int myloc[3]; // which proc I am in each dim + int procneigh[3][2]; // my 6 neighboring procs, 0/1 = left/right + double *xsplit, *ysplit, *zsplit; // fractional (0-1) sub-domain sizes + int ***grid2proc; // which proc owns i,j,k loc in 3d grid // public settings specific to layout = TILED - int rcbnew; // 1 if just reset by rebalance, else 0 - double mysplit[3][2]; // fractional (0-1) bounds of my sub-domain - double rcbcutfrac; // fractional RCB cut by this proc - int rcbcutdim; // dimension of RCB cut + int rcbnew; // 1 if just reset by rebalance, else 0 + double mysplit[3][2]; // fractional (0-1) bounds of my sub-domain + double rcbcutfrac; // fractional RCB cut by this proc + int rcbcutdim; // dimension of RCB cut // methods @@ -69,23 +69,23 @@ class Comm : protected Pointers { virtual void init(); void modify_params(int, char **); - void set_processors(int, char **); // set 3d processor grid attributes - virtual void set_proc_grid(int outflag = 1); // setup 3d grid of procs + void set_processors(int, char **); // set 3d processor grid attributes + virtual void set_proc_grid(int outflag = 1); // setup 3d grid of procs - double get_comm_cutoff(); // determine communication cutoff + double get_comm_cutoff(); // determine communication cutoff - virtual void setup() = 0; // setup 3d comm pattern - virtual void forward_comm(int dummy = 0) = 0; // forward comm of atom coords - virtual void reverse_comm() = 0; // reverse comm of forces - virtual void exchange() = 0; // move atoms to new procs - virtual void borders() = 0; // setup list of atoms to comm + virtual void setup() = 0; // setup 3d comm pattern + virtual void forward_comm(int dummy = 0) = 0; // forward comm of atom coords + virtual void reverse_comm() = 0; // reverse comm of forces + virtual void exchange() = 0; // move atoms to new procs + virtual void borders() = 0; // setup list of atoms to comm // forward/reverse comm from a Pair, Fix, Compute, Dump virtual void forward_comm_pair(class Pair *) = 0; virtual void reverse_comm_pair(class Pair *) = 0; - virtual void forward_comm_fix(class Fix *, int size=0) = 0; - virtual void reverse_comm_fix(class Fix *, int size=0) = 0; + virtual void forward_comm_fix(class Fix *, int size = 0) = 0; + virtual void reverse_comm_fix(class Fix *, int size = 0) = 0; virtual void reverse_comm_fix_variable(class Fix *) = 0; virtual void forward_comm_compute(class Compute *) = 0; virtual void reverse_comm_compute(class Compute *) = 0; @@ -111,63 +111,61 @@ class Comm : protected Pointers { // non-virtual functions common to all Comm styles - void ring(int, int, void *, int, void (*)(int, char *, void *), - void *, void *, int self = 1); + void ring(int, int, void *, int, void (*)(int, char *, void *), void *, void *, int self = 1); int rendezvous(int, int, char *, int, int, int *, - int (*)(int, char *, int &, int *&, char *&, void *), - int, char *&, int, void *, int statflag=0); + int (*)(int, char *, int &, int *&, char *&, void *), int, char *&, int, void *, + int statflag = 0); // extract data useful to other classes - virtual void *extract(const char *, int &) {return nullptr;} + virtual void *extract(const char *, int &) { return nullptr; } protected: - int bordergroup; // only communicate this group in borders + int bordergroup; // only communicate this group in borders - int triclinic; // 0 if domain is orthog, 1 if triclinic - int map_style; // non-0 if global->local mapping is done - int comm_x_only,comm_f_only; // 1 if only exchange x,f in for/rev comm + int triclinic; // 0 if domain is orthog, 1 if triclinic + int map_style; // non-0 if global->local mapping is done + int comm_x_only, comm_f_only; // 1 if only exchange x,f in for/rev comm - int size_forward; // # of per-atom datums in forward comm - int size_reverse; // # of datums in reverse comm - int size_border; // # of datums in forward border comm + int size_forward; // # of per-atom datums in forward comm + int size_reverse; // # of datums in reverse comm + int size_border; // # of datums in forward border comm - int maxforward,maxreverse; // max # of datums in forward/reverse comm - int maxexchange; // max size of one exchanged atom - int maxexchange_atom; // contribution to maxexchange from AtomVec - int maxexchange_fix; // static contribution to maxexchange from Fixes - int maxexchange_fix_dynamic; // 1 if a fix has a dynamic contribution - int bufextra; // augment send buf size for an exchange atom + int maxforward, maxreverse; // max # of datums in forward/reverse comm + int maxexchange; // max size of one exchanged atom + int maxexchange_atom; // contribution to maxexchange from AtomVec + int maxexchange_fix; // static contribution to maxexchange from Fixes + int maxexchange_fix_dynamic; // 1 if a fix has a dynamic contribution + int bufextra; // augment send buf size for an exchange atom + int gridflag; // option for creating 3d grid + int mapflag; // option for mapping procs to 3d grid + char xyz[4]; // xyz mapping of procs to 3d grid + char *customfile; // file with custom proc map + char *outfile; // proc grid/map output file - int gridflag; // option for creating 3d grid - int mapflag; // option for mapping procs to 3d grid - char xyz[4]; // xyz mapping of procs to 3d grid - char *customfile; // file with custom proc map - char *outfile; // proc grid/map output file - - int otherflag; // 1 if this partition dependent on another - int other_style; // style of dependency - int other_procgrid[3]; // proc layout of another partition - int other_coregrid[3]; // core layout of another partition - int ncores; // # of cores per node - int coregrid[3]; // 3d grid of cores within a node - int user_coregrid[3]; // user request for cores in each dim - int multi_reduce; // 1 if multi cutoff is intra-collection cutoff + int otherflag; // 1 if this partition dependent on another + int other_style; // style of dependency + int other_procgrid[3]; // proc layout of another partition + int other_coregrid[3]; // core layout of another partition + int ncores; // # of cores per node + int coregrid[3]; // 3d grid of cores within a node + int user_coregrid[3]; // user request for cores in each dim + int multi_reduce; // 1 if multi cutoff is intra-collection cutoff void init_exchange(); int rendezvous_irregular(int, char *, int, int, int *, - int (*)(int, char *, int &, int *&, char *&, void *), - int, char *&, int, void *, int); + int (*)(int, char *, int &, int *&, char *&, void *), int, char *&, int, + void *, int); int rendezvous_all2all(int, char *, int, int, int *, - int (*)(int, char *, int &, int *&, char *&, void *), - int, char *&, int, void *, int); + int (*)(int, char *, int &, int *&, char *&, void *), int, char *&, int, + void *, int); void rendezvous_stats(int, int, int, int, int, int, bigint); public: - enum{MULTIPLE}; + enum { MULTIPLE }; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/comm_brick.h b/src/comm_brick.h index aa75966249..069c6797c9 100644 --- a/src/comm_brick.h +++ b/src/comm_brick.h @@ -33,69 +33,69 @@ class CommBrick : public Comm { virtual void forward_comm_pair(class Pair *); // forward comm from a Pair virtual void reverse_comm_pair(class Pair *); // reverse comm from a Pair - virtual void forward_comm_fix(class Fix *, int size=0); - // forward comm from a Fix - virtual void reverse_comm_fix(class Fix *, int size=0); - // reverse comm from a Fix + virtual void forward_comm_fix(class Fix *, int size = 0); + // forward comm from a Fix + virtual void reverse_comm_fix(class Fix *, int size = 0); + // reverse comm from a Fix virtual void reverse_comm_fix_variable(class Fix *); - // variable size reverse comm from a Fix - virtual void forward_comm_compute(class Compute *); // forward from a Compute - virtual void reverse_comm_compute(class Compute *); // reverse from a Compute - virtual void forward_comm_dump(class Dump *); // forward comm from a Dump - virtual void reverse_comm_dump(class Dump *); // reverse comm from a Dump + // variable size reverse comm from a Fix + virtual void forward_comm_compute(class Compute *); // forward from a Compute + virtual void reverse_comm_compute(class Compute *); // reverse from a Compute + virtual void forward_comm_dump(class Dump *); // forward comm from a Dump + virtual void reverse_comm_dump(class Dump *); // reverse comm from a Dump - void forward_comm_array(int, double **); // forward comm of array - int exchange_variable(int, double *, double *&); // exchange on neigh stencil - void *extract(const char *,int &); + void forward_comm_array(int, double **); // forward comm of array + int exchange_variable(int, double *, double *&); // exchange on neigh stencil + void *extract(const char *, int &); virtual double memory_usage(); protected: - int nswap; // # of swaps to perform = sum of maxneed - int recvneed[3][2]; // # of procs away I recv atoms from - int sendneed[3][2]; // # of procs away I send atoms to - int maxneed[3]; // max procs away any proc needs, per dim - int maxswap; // max # of swaps memory is allocated for - int *sendnum,*recvnum; // # of atoms to send/recv in each swap - int *sendproc,*recvproc; // proc to send/recv to/from at each swap - int *size_forward_recv; // # of values to recv in each forward comm - int *size_reverse_send; // # to send in each reverse comm - int *size_reverse_recv; // # to recv in each reverse comm - double *slablo,*slabhi; // bounds of slab to send at each swap - double **multilo,**multihi; // bounds of slabs for multi-collection swap - double **multioldlo,**multioldhi; // bounds of slabs for multi-type swap - double **cutghostmulti; // cutghost on a per-collection basis - double **cutghostmultiold; // cutghost on a per-type basis - int *pbc_flag; // general flag for sending atoms thru PBC - int **pbc; // dimension flags for PBC adjustments + int nswap; // # of swaps to perform = sum of maxneed + int recvneed[3][2]; // # of procs away I recv atoms from + int sendneed[3][2]; // # of procs away I send atoms to + int maxneed[3]; // max procs away any proc needs, per dim + int maxswap; // max # of swaps memory is allocated for + int *sendnum, *recvnum; // # of atoms to send/recv in each swap + int *sendproc, *recvproc; // proc to send/recv to/from at each swap + int *size_forward_recv; // # of values to recv in each forward comm + int *size_reverse_send; // # to send in each reverse comm + int *size_reverse_recv; // # to recv in each reverse comm + double *slablo, *slabhi; // bounds of slab to send at each swap + double **multilo, **multihi; // bounds of slabs for multi-collection swap + double **multioldlo, **multioldhi; // bounds of slabs for multi-type swap + double **cutghostmulti; // cutghost on a per-collection basis + double **cutghostmultiold; // cutghost on a per-type basis + int *pbc_flag; // general flag for sending atoms thru PBC + int **pbc; // dimension flags for PBC adjustments - int *firstrecv; // where to put 1st recv atom in each swap - int **sendlist; // list of atoms to send in each swap - int *localsendlist; // indexed list of local sendlist atoms - int *maxsendlist; // max size of send list for each swap + int *firstrecv; // where to put 1st recv atom in each swap + int **sendlist; // list of atoms to send in each swap + int *localsendlist; // indexed list of local sendlist atoms + int *maxsendlist; // max size of send list for each swap - double *buf_send; // send buffer for all comm - double *buf_recv; // recv buffer for all comm - int maxsend,maxrecv; // current size of send/recv buffer - int smax,rmax; // max size in atoms of single borders send/recv + double *buf_send; // send buffer for all comm + double *buf_recv; // recv buffer for all comm + int maxsend, maxrecv; // current size of send/recv buffer + int smax, rmax; // max size in atoms of single borders send/recv // NOTE: init_buffers is called from a constructor and must not be made virtual void init_buffers(); int updown(int, int, int, double, int, double *); - // compare cutoff to procs - virtual void grow_send(int, int); // reallocate send buffer - virtual void grow_recv(int); // free/allocate recv buffer - virtual void grow_list(int, int); // reallocate one sendlist - virtual void grow_swap(int); // grow swap, multi, and multi/old arrays - virtual void allocate_swap(int); // allocate swap arrays - virtual void allocate_multi(int); // allocate multi arrays - virtual void allocate_multiold(int); // allocate multi/old arrays - virtual void free_swap(); // free swap arrays - virtual void free_multi(); // free multi arrays - virtual void free_multiold(); // free multi/old arrays + // compare cutoff to procs + virtual void grow_send(int, int); // reallocate send buffer + virtual void grow_recv(int); // free/allocate recv buffer + virtual void grow_list(int, int); // reallocate one sendlist + virtual void grow_swap(int); // grow swap, multi, and multi/old arrays + virtual void allocate_swap(int); // allocate swap arrays + virtual void allocate_multi(int); // allocate multi arrays + virtual void allocate_multiold(int); // allocate multi/old arrays + virtual void free_swap(); // free swap arrays + virtual void free_multi(); // free multi arrays + virtual void free_multiold(); // free multi/old arrays }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/comm_tiled.h b/src/comm_tiled.h index ed492f4a45..7337e87973 100644 --- a/src/comm_tiled.h +++ b/src/comm_tiled.h @@ -25,7 +25,7 @@ class CommTiled : public Comm { virtual ~CommTiled(); void init(); - void setup(); // setup comm pattern + void setup(); // setup comm pattern virtual void forward_comm(int dummy = 0); // forward comm of atom coords virtual void reverse_comm(); // reverse comm of forces virtual void exchange(); // move atoms to new procs @@ -33,19 +33,19 @@ class CommTiled : public Comm { virtual void forward_comm_pair(class Pair *); // forward comm from a Pair virtual void reverse_comm_pair(class Pair *); // reverse comm from a Pair - virtual void forward_comm_fix(class Fix *, int size=0); - // forward comm from a Fix - virtual void reverse_comm_fix(class Fix *, int size=0); - // reverse comm from a Fix + virtual void forward_comm_fix(class Fix *, int size = 0); + // forward comm from a Fix + virtual void reverse_comm_fix(class Fix *, int size = 0); + // reverse comm from a Fix virtual void reverse_comm_fix_variable(class Fix *); - // variable size reverse comm from a Fix - virtual void forward_comm_compute(class Compute *); // forward from a Compute - virtual void reverse_comm_compute(class Compute *); // reverse from a Compute - virtual void forward_comm_dump(class Dump *); // forward comm from a Dump - virtual void reverse_comm_dump(class Dump *); // reverse comm from a Dump + // variable size reverse comm from a Fix + virtual void forward_comm_compute(class Compute *); // forward from a Compute + virtual void reverse_comm_compute(class Compute *); // reverse from a Compute + virtual void forward_comm_dump(class Dump *); // forward comm from a Dump + virtual void reverse_comm_dump(class Dump *); // reverse comm from a Dump - virtual void forward_comm_array(int, double **); // forward comm of array - virtual int exchange_variable(int, double *, double *&); // exchange on neigh stencil + virtual void forward_comm_array(int, double **); // forward comm of array + virtual int exchange_variable(int, double *, double *&); // exchange on neigh stencil void coord2proc_setup(); int coord2proc(double *, int &, int &, int &); @@ -53,69 +53,69 @@ class CommTiled : public Comm { double memory_usage(); private: - int nswap; // # of swaps to perform = 2*dim - int maxswap; // largest nswap can be = 6 + int nswap; // # of swaps to perform = 2*dim + int maxswap; // largest nswap can be = 6 // forward/reverse comm info, proc lists include self - int *nsendproc,*nrecvproc; // # of procs to send/recv to/from per swap - int *sendother,*recvother; // 1 if send/recv to/from other proc per swap - int *sendself; // 1 if send to self per swap - int *nprocmax; // current max # of send procs per swap - int **sendproc,**recvproc; // procs to send/recv to/from per swap - int **sendnum,**recvnum; // # of atoms to send/recv per swap/proc - int **size_forward_recv; // # of values to recv in each forward swap/proc - int **firstrecv; // where to put 1st recv atom per swap/proc - int **size_reverse_send; // # of values to send in each reverse swap/proc - int **size_reverse_recv; // # of values to recv in each reverse swap/proc - int **forward_recv_offset; // forward comm offsets in buf_recv per swap/proc - int **reverse_recv_offset; // reverse comm offsets in buf_recv per swap/proc - int ***sendlist; // list of atoms to send per swap/proc - int **maxsendlist; // max size of send list per swap/proc - int **pbc_flag; // general flag for sending atoms thru PBC - int ***pbc; // dimension flags for PBC adjustments + int *nsendproc, *nrecvproc; // # of procs to send/recv to/from per swap + int *sendother, *recvother; // 1 if send/recv to/from other proc per swap + int *sendself; // 1 if send to self per swap + int *nprocmax; // current max # of send procs per swap + int **sendproc, **recvproc; // procs to send/recv to/from per swap + int **sendnum, **recvnum; // # of atoms to send/recv per swap/proc + int **size_forward_recv; // # of values to recv in each forward swap/proc + int **firstrecv; // where to put 1st recv atom per swap/proc + int **size_reverse_send; // # of values to send in each reverse swap/proc + int **size_reverse_recv; // # of values to recv in each reverse swap/proc + int **forward_recv_offset; // forward comm offsets in buf_recv per swap/proc + int **reverse_recv_offset; // reverse comm offsets in buf_recv per swap/proc + int ***sendlist; // list of atoms to send per swap/proc + int **maxsendlist; // max size of send list per swap/proc + int **pbc_flag; // general flag for sending atoms thru PBC + int ***pbc; // dimension flags for PBC adjustments - double ***sendbox; // bounding box of atoms to send per swap/proc + double ***sendbox; // bounding box of atoms to send per swap/proc - double **cutghostmulti; // cutghost on a per-collection basis - double **cutghostmultiold; // cutghost on a per-type basis - double ****sendbox_multi; // bounding box of atoms to send - // per swap/proc for multi comm - double ****sendbox_multiold; // bounding box of atoms to send - // per swap/proc for multi/old comm + double **cutghostmulti; // cutghost on a per-collection basis + double **cutghostmultiold; // cutghost on a per-type basis + double ****sendbox_multi; // bounding box of atoms to send + // per swap/proc for multi comm + double ****sendbox_multiold; // bounding box of atoms to send + // per swap/proc for multi/old comm // exchange comm info, proc lists do not include self - int *nexchproc; // # of procs to send/recv to/from in each dim - int *nexchprocmax; // current max # of exch procs for each dim - int **exchproc; // procs to exchange with per dim - int **exchnum; // # of values received per dim/proc + int *nexchproc; // # of procs to send/recv to/from in each dim + int *nexchprocmax; // current max # of exch procs for each dim + int **exchproc; // procs to exchange with per dim + int **exchnum; // # of values received per dim/proc - double *buf_send; // send buffer for all comm - double *buf_recv; // recv buffer for all comm - int maxsend,maxrecv; // current size of send/recv buffer - int smaxone,rmaxone; // max size in atoms of single borders send/recv - int smaxall,rmaxall; // max size in atoms of any borders send/recv - // for comm to all procs in one swap + double *buf_send; // send buffer for all comm + double *buf_recv; // recv buffer for all comm + int maxsend, maxrecv; // current size of send/recv buffer + int smaxone, rmaxone; // max size in atoms of single borders send/recv + int smaxall, rmaxall; // max size in atoms of any borders send/recv + // for comm to all procs in one swap - int maxrequest; // max size of Request vector + int maxrequest; // max size of Request vector MPI_Request *requests; struct RCBinfo { - double mysplit[3][2]; // fractional RCB bounding box for one proc - double cutfrac; // fractional position of cut this proc owns - int dim; // dimension = 0/1/2 of cut + double mysplit[3][2]; // fractional RCB bounding box for one proc + double cutfrac; // fractional position of cut this proc owns + int dim; // dimension = 0/1/2 of cut }; - RCBinfo *rcbinfo; // list of RCB info for all procs + RCBinfo *rcbinfo; // list of RCB info for all procs - int noverlap; // # of overlapping procs - int maxoverlap; // current max length of overlap - int *overlap; // list of overlapping procs + int noverlap; // # of overlapping procs + int maxoverlap; // current max length of overlap + int *overlap; // list of overlapping procs - double *prd; // local ptrs to Domain attributes - double *boxlo,*boxhi; - double *sublo,*subhi; + double *prd; // local ptrs to Domain attributes + double *boxlo, *boxhi; + double *sublo, *subhi; int dimension; // NOTE: init_buffers is called from a constructor and must not be made virtual @@ -146,18 +146,17 @@ class CommTiled : public Comm { int point_drop_tiled_recurse(double *, int, int); int closer_subbox_edge(int, double *); - void grow_send(int, int); // reallocate send buffer - void grow_recv(int); // free/allocate recv buffer - void grow_list(int, int, int); // reallocate sendlist for one swap/proc - void allocate_swap(int); // allocate swap arrays - void grow_swap_send(int, int, int); // grow swap arrays for send and recv - void grow_swap_send_multi(int, int); // grow multi swap arrays for send and recv + void grow_send(int, int); // reallocate send buffer + void grow_recv(int); // free/allocate recv buffer + void grow_list(int, int, int); // reallocate sendlist for one swap/proc + void allocate_swap(int); // allocate swap arrays + void grow_swap_send(int, int, int); // grow swap arrays for send and recv + void grow_swap_send_multi(int, int); // grow multi swap arrays for send and recv void grow_swap_recv(int, int); - void deallocate_swap(int); // deallocate swap arrays - + void deallocate_swap(int); // deallocate swap arrays }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/command.h b/src/command.h index 169fbc0c92..35334fb46e 100644 --- a/src/command.h +++ b/src/command.h @@ -20,10 +20,10 @@ namespace LAMMPS_NS { class Command : protected Pointers { public: - Command(class LAMMPS *lmp) : Pointers(lmp) {}; + Command(class LAMMPS *lmp) : Pointers(lmp){}; virtual void command(int, char **) = 0; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/compute.h b/src/compute.h index f0af428610..c1d733e50b 100644 --- a/src/compute.h +++ b/src/compute.h @@ -14,12 +14,13 @@ #ifndef LMP_COMPUTE_H #define LMP_COMPUTE_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class Compute : protected Pointers { public: + // clang-format off enum { INVOKED_NONE = 0, INVOKED_SCALAR = 1<<0, @@ -28,78 +29,79 @@ class Compute : protected Pointers { INVOKED_PERATOM = 1<<3, INVOKED_LOCAL = 1<<4, }; - static int instance_total; // # of Compute classes ever instantiated + // clang-format on + static int instance_total; // # of Compute classes ever instantiated - char *id,*style; - int igroup,groupbit; + char *id, *style; + int igroup, groupbit; - double scalar; // computed global scalar - double *vector; // computed global vector - double **array; // computed global array - double *vector_atom; // computed per-atom vector - double **array_atom; // computed per-atom array - double *vector_local; // computed local vector - double **array_local; // computed local array + double scalar; // computed global scalar + double *vector; // computed global vector + double **array; // computed global array + double *vector_atom; // computed per-atom vector + double **array_atom; // computed per-atom array + double *vector_local; // computed local vector + double **array_local; // computed local array - int scalar_flag; // 0/1 if compute_scalar() function exists - int vector_flag; // 0/1 if compute_vector() function exists - int array_flag; // 0/1 if compute_array() function exists - int size_vector; // length of global vector - int size_array_rows; // rows in global array - int size_array_cols; // columns in global array - int size_vector_variable; // 1 if vec length is unknown in advance - int size_array_rows_variable; // 1 if array rows is unknown in advance + int scalar_flag; // 0/1 if compute_scalar() function exists + int vector_flag; // 0/1 if compute_vector() function exists + int array_flag; // 0/1 if compute_array() function exists + int size_vector; // length of global vector + int size_array_rows; // rows in global array + int size_array_cols; // columns in global array + int size_vector_variable; // 1 if vec length is unknown in advance + int size_array_rows_variable; // 1 if array rows is unknown in advance int peratom_flag; // 0/1 if compute_peratom() function exists int size_peratom_cols; // 0 = vector, N = columns in peratom array - int local_flag; // 0/1 if compute_local() function exists - int size_local_rows; // rows in local vector or array - int size_local_cols; // 0 = vector, N = columns in local array + int local_flag; // 0/1 if compute_local() function exists + int size_local_rows; // rows in local vector or array + int size_local_cols; // 0 = vector, N = columns in local array - int extscalar; // 0/1 if global scalar is intensive/extensive - int extvector; // 0/1/-1 if global vector is all int/ext/extlist - int *extlist; // list of 0/1 int/ext for each vec component - int extarray; // 0/1 if global array is all intensive/extensive + int extscalar; // 0/1 if global scalar is intensive/extensive + int extvector; // 0/1/-1 if global vector is all int/ext/extlist + int *extlist; // list of 0/1 int/ext for each vec component + int extarray; // 0/1 if global array is all intensive/extensive - int tempflag; // 1 if Compute can be used as temperature - // must have both compute_scalar, compute_vector - int pressflag; // 1 if Compute can be used as pressure (uses virial) - // must have both compute_scalar, compute_vector - int pressatomflag; // 1 if Compute calculates per-atom virial - // 2 if Compute calculates per-atom centroid virial - // 3 if Compute calculates both - int peflag; // 1 if Compute calculates PE (uses Force energies) - int peatomflag; // 1 if Compute calculates per-atom PE + int tempflag; // 1 if Compute can be used as temperature + // must have both compute_scalar, compute_vector + int pressflag; // 1 if Compute can be used as pressure (uses virial) + // must have both compute_scalar, compute_vector + int pressatomflag; // 1 if Compute calculates per-atom virial + // 2 if Compute calculates per-atom centroid virial + // 3 if Compute calculates both + int peflag; // 1 if Compute calculates PE (uses Force energies) + int peatomflag; // 1 if Compute calculates per-atom PE int create_attribute; // 1 if compute stores attributes that need // setting when a new atom is created - int tempbias; // 0/1 if Compute temp includes self/extra bias + int tempbias; // 0/1 if Compute temp includes self/extra bias - int timeflag; // 1 if Compute stores list of timesteps it's called on - int ntime; // # of entries in time list - int maxtime; // max # of entries time list can hold - bigint *tlist; // list of timesteps the Compute is called on + int timeflag; // 1 if Compute stores list of timesteps it's called on + int ntime; // # of entries in time list + int maxtime; // max # of entries time list can hold + bigint *tlist; // list of timesteps the Compute is called on - int invoked_flag; // non-zero if invoked or accessed this step, 0 if not - bigint invoked_scalar; // last timestep on which compute_scalar() was invoked - bigint invoked_vector; // ditto for compute_vector() - bigint invoked_array; // ditto for compute_array() - bigint invoked_peratom; // ditto for compute_peratom() - bigint invoked_local; // ditto for compute_local() + int invoked_flag; // non-zero if invoked or accessed this step, 0 if not + bigint invoked_scalar; // last timestep on which compute_scalar() was invoked + bigint invoked_vector; // ditto for compute_vector() + bigint invoked_array; // ditto for compute_array() + bigint invoked_peratom; // ditto for compute_peratom() + bigint invoked_local; // ditto for compute_local() - double dof; // degrees-of-freedom for temperature + double dof; // degrees-of-freedom for temperature - int comm_forward; // size of forward communication (0 if none) - int comm_reverse; // size of reverse communication (0 if none) - int dynamic_group_allow; // 1 if can be used with dynamic group, else 0 + int comm_forward; // size of forward communication (0 if none) + int comm_reverse; // size of reverse communication (0 if none) + int dynamic_group_allow; // 1 if can be used with dynamic group, else 0 // KOKKOS host/device flag and data masks ExecutionSpace execution_space; - unsigned int datamask_read,datamask_modify; + unsigned int datamask_read, datamask_modify; - int copymode,kokkosable; + int copymode, kokkosable; Compute(class LAMMPS *, int, char **); virtual ~Compute(); @@ -109,20 +111,20 @@ class Compute : protected Pointers { virtual void init() = 0; virtual void init_list(int, class NeighList *) {} virtual void setup() {} - virtual double compute_scalar() {return 0.0;} + virtual double compute_scalar() { return 0.0; } virtual void compute_vector() {} virtual void compute_array() {} virtual void compute_peratom() {} virtual void compute_local() {} virtual void set_arrays(int) {} - virtual int pack_forward_comm(int, int *, double *, int, int *) {return 0;} + virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; } virtual void unpack_forward_comm(int, int, double *) {} - virtual int pack_reverse_comm(int, int, double *) {return 0;} + virtual int pack_reverse_comm(int, int, double *) { return 0; } virtual void unpack_reverse_comm(int, int *, double *) {} virtual void dof_remove_pre() {} - virtual int dof_remove(int) {return 0;} + virtual int dof_remove(int) { return 0; } virtual void remove_bias(int, double *) {} virtual void remove_bias_thr(int, double *, double *) {} virtual void remove_bias_all() {} @@ -135,7 +137,7 @@ class Compute : protected Pointers { virtual void lock_enable() {} virtual void lock_disable() {} - virtual int lock_length() {return 0;} + virtual int lock_length() { return 0; } virtual void lock(class Fix *, bigint, bigint) {} virtual void unlock(class Fix *) {} @@ -145,36 +147,35 @@ class Compute : protected Pointers { int matchstep(bigint); void clearstep(); - virtual double memory_usage() {return 0.0;} + virtual double memory_usage() { return 0.0; } virtual void pair_setup_callback(int, int) {} - virtual void pair_tally_callback(int, int, int, int, - double, double, double, - double, double, double) {} + virtual void pair_tally_callback(int, int, int, int, double, double, double, double, double, + double) + { + } protected: - int instance_me; // which Compute class instantiation I am + int instance_me; // which Compute class instantiation I am - double natoms_temp; // # of atoms used for temperature calculation - double extra_dof; // extra DOF for temperature computes - int fix_dof; // DOF due to fixes - int dynamic; // recount atoms for temperature computes - int dynamic_user; // user request for temp compute to be dynamic + double natoms_temp; // # of atoms used for temperature calculation + double extra_dof; // extra DOF for temperature computes + int fix_dof; // DOF due to fixes + int dynamic; // recount atoms for temperature computes + int dynamic_user; // user request for temp compute to be dynamic - double vbias[3]; // stored velocity bias for one atom - double **vbiasall; // stored velocity bias for all atoms - int maxbias; // size of vbiasall array + double vbias[3]; // stored velocity bias for one atom + double **vbiasall; // stored velocity bias for all atoms + int maxbias; // size of vbiasall array - inline int sbmask(int j) const { - return j >> SBBITS & 3; - } + inline int sbmask(int j) const { return j >> SBBITS & 3; } // private methods void adjust_dof_fix(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/compute_adf.h b/src/compute_adf.h index f53c1f9fdf..64b78f4506 100644 --- a/src/compute_adf.h +++ b/src/compute_adf.h @@ -33,38 +33,38 @@ class ComputeADF : public Compute { void compute_array(); private: - int nbin; // # of adf bins - int ntriples; // # of adf triples - double deltax,deltaxinv; // bin width and inverse-width - int *ilo,*ihi,*jlo,*jhi,*klo,*khi; - double **hist; // histogram bins - double **histall; // summed histogram bins across all procs + int nbin; // # of adf bins + int ntriples; // # of adf triples + double deltax, deltaxinv; // bin width and inverse-width + int *ilo, *ihi, *jlo, *jhi, *klo, *khi; + double **hist; // histogram bins + double **histall; // summed histogram bins across all procs - double *rcutinnerj, *rcutinnerk; // list of inner cutoffs - double *rcutouterj, *rcutouterk; // list of outer cutoffs + double *rcutinnerj, *rcutinnerk; // list of inner cutoffs + double *rcutouterj, *rcutouterk; // list of outer cutoffs - class NeighList *list; // full neighbor list + class NeighList *list; // full neighbor list - int *iatomcount; // local number of central atoms - int *iatomcountall; // total number of central atoms - int **iatomflag; // 1 if type is central atom in ADF - int *maxjatom, *maxkatom; // allocated size jatom, katom neighlist - int *numjatom, *numkatom; // actual size of jatom, katom neighlist - int **neighjatom, **neighkatom;// list of short neighbor lists - int **jatomflag, **katomflag; // 1 if type is neighbor atom in ADF + int *iatomcount; // local number of central atoms + int *iatomcountall; // total number of central atoms + int **iatomflag; // 1 if type is central atom in ADF + int *maxjatom, *maxkatom; // allocated size jatom, katom neighlist + int *numjatom, *numkatom; // actual size of jatom, katom neighlist + int **neighjatom, **neighkatom; // list of short neighbor lists + int **jatomflag, **katomflag; // 1 if type is neighbor atom in ADF - int *maxjkatom; // allocated size short neighlist - int *numjkatom; // actual size of short neighlist - int **neighjkatom; // list of short neighbor lists - int **bothjkatom; // 1 if atom is in both jatom and katom lists - double ***delrjkatom; // list of 4-vectors: delx, dely, delx, and 1/r + int *maxjkatom; // allocated size short neighlist + int *numjkatom; // actual size of short neighlist + int **neighjkatom; // list of short neighbor lists + int **bothjkatom; // 1 if atom is in both jatom and katom lists + double ***delrjkatom; // list of 4-vectors: delx, dely, delx, and 1/r double rad2deg; // conversion factor from radians to degrees int ordinate_style; // DEGREE, RADIAN, or COSINE - int cutflag; // 1 if at least one outer cutoff specified + int cutflag; // 1 if at least one outer cutoff specified }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h index 898946f8e8..151d8954ea 100644 --- a/src/compute_aggregate_atom.h +++ b/src/compute_aggregate_atom.h @@ -38,13 +38,13 @@ class ComputeAggregateAtom : public Compute { double memory_usage(); private: - int nmax,commflag; + int nmax, commflag; double cutsq; class NeighList *list; double *aggregateID; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_angle.h b/src/compute_angle.h index 7102f44047..9b0b4b1f67 100644 --- a/src/compute_angle.h +++ b/src/compute_angle.h @@ -37,7 +37,7 @@ class ComputeAngle : public Compute { double *emine; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_angle_local.h b/src/compute_angle_local.h index 80b6c8aa4d..1c74f6a8b0 100644 --- a/src/compute_angle_local.h +++ b/src/compute_angle_local.h @@ -33,10 +33,10 @@ class ComputeAngleLocal : public Compute { double memory_usage(); private: - int nvalues,nvar,ncount,setflag,tflag; + int nvalues, nvar, ncount, setflag, tflag; int tvar; - int *bstyle,*vvar; + int *bstyle, *vvar; char *tstr; char **vstr; @@ -48,7 +48,7 @@ class ComputeAngleLocal : public Compute { void reallocate(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_angmom_chunk.h b/src/compute_angmom_chunk.h index 6f931022f2..ca83589526 100644 --- a/src/compute_angmom_chunk.h +++ b/src/compute_angmom_chunk.h @@ -40,18 +40,18 @@ class ComputeAngmomChunk : public Compute { double memory_usage(); private: - int nchunk,maxchunk; + int nchunk, maxchunk; char *idchunk; class ComputeChunkAtom *cchunk; - double *massproc,*masstotal; - double **com,**comall; - double **angmom,**angmomall; + double *massproc, *masstotal; + double **com, **comall; + double **angmom, **angmomall; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_bond.h b/src/compute_bond.h index c00cba651e..c364bbf052 100644 --- a/src/compute_bond.h +++ b/src/compute_bond.h @@ -37,7 +37,7 @@ class ComputeBond : public Compute { double *emine; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_bond_local.h b/src/compute_bond_local.h index 0e7e6a15b0..ec20c4bf98 100644 --- a/src/compute_bond_local.h +++ b/src/compute_bond_local.h @@ -35,11 +35,11 @@ class ComputeBondLocal : public Compute { double memory_usage(); private: - int nvalues,nvar,ncount,setflag; + int nvalues, nvar, ncount, setflag; - int singleflag,velflag,ghostvelflag,initflag; + int singleflag, velflag, ghostvelflag, initflag; int dvar; - int *bstyle,*vvar; + int *bstyle, *vvar; char *dstr; char **vstr; @@ -51,7 +51,7 @@ class ComputeBondLocal : public Compute { void reallocate(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_centro_atom.h b/src/compute_centro_atom.h index bcbf3b26cd..c1bbc3f821 100644 --- a/src/compute_centro_atom.h +++ b/src/compute_centro_atom.h @@ -34,7 +34,7 @@ class ComputeCentroAtom : public Compute { double memory_usage(); private: - int nmax,maxneigh,nnn; + int nmax, maxneigh, nnn; double *distsq; int *nearest; class NeighList *list; @@ -45,7 +45,7 @@ class ComputeCentroAtom : public Compute { void select2(int, int, double *, int *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_centroid_stress_atom.h b/src/compute_centroid_stress_atom.h index 18a3c2c303..d70c8d80f2 100644 --- a/src/compute_centroid_stress_atom.h +++ b/src/compute_centroid_stress_atom.h @@ -35,8 +35,8 @@ class ComputeCentroidStressAtom : public Compute { double memory_usage(); private: - int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag; - int kspaceflag,fixflag,biasflag; + int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag; + int kspaceflag, fixflag, biasflag; Compute *temperature; char *id_temp; @@ -44,7 +44,7 @@ class ComputeCentroidStressAtom : public Compute { double **stress; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h index e6d2a3d34a..2b91cfeca6 100644 --- a/src/compute_chunk_atom.h +++ b/src/compute_chunk_atom.h @@ -27,12 +27,12 @@ namespace LAMMPS_NS { class ComputeChunkAtom : public Compute { public: - int nchunk,ncoord,compress,idsflag,lockcount; + int nchunk, ncoord, compress, idsflag, lockcount; int computeflag; // 1 if this compute invokes other computes double chunk_volume_scalar; double *chunk_volume_vec; double **coord; - int *ichunk,*chunkID; + int *ichunk, *chunkID; ComputeChunkAtom(class LAMMPS *, int, char **); ~ComputeChunkAtom(); @@ -49,39 +49,39 @@ class ComputeChunkAtom : public Compute { void compute_ichunk(); private: - int which,binflag; - int regionflag,nchunksetflag,nchunkflag,discard; - int limit,limitstyle,limitfirst; - int scaleflag,pbcflag; - double xscale,yscale,zscale; + int which, binflag; + int regionflag, nchunksetflag, nchunkflag, discard; + int limit, limitstyle, limitfirst; + int scaleflag, pbcflag; + double xscale, yscale, zscale; int argindex; char *cfvid; // xyz spatial bins int ndim; - int dim[3],originflag[3],nlayers[3]; - int minflag[3],maxflag[3]; - double origin[3],delta[3]; - double offset[3],invdelta[3]; - double minvalue[3],maxvalue[3]; + int dim[3], originflag[3], nlayers[3]; + int minflag[3], maxflag[3]; + double origin[3], delta[3]; + double offset[3], invdelta[3]; + double minvalue[3], maxvalue[3]; // spherical spatial bins double sorigin_user[3]; double sorigin[3]; - double sradmin_user,sradmax_user; - double sradmin,sradmax,sinvrad; + double sradmin_user, sradmax_user; + double sradmin, sradmax, sinvrad; int nsbin; // cylindrical spatial bins double corigin_user[3]; double corigin[3]; - double cradmin_user,cradmax_user; - double cradmin,cradmax,cinvrad; - int cdim1,cdim2; - int ncbin,ncplane; + double cradmin_user, cradmax_user; + double cradmin, cradmax, cinvrad; + int cdim1, cdim2; + int ncbin, ncplane; char *idregion; class Region *region; @@ -95,18 +95,18 @@ class ComputeChunkAtom : public Compute { char *id_fix; class FixStore *fixstore; - class Fix *lockfix; // ptr to FixAveChunk that is locking out setups - // null pointer if no lock currently in place - bigint lockstart,lockstop; // timesteps for start and stop of locking + class Fix *lockfix; // ptr to FixAveChunk that is locking out setups + // null pointer if no lock currently in place + bigint lockstart, lockstop; // timesteps for start and stop of locking - bigint invoked_setup; // last timestep setup_chunks and nchunk calculated - bigint invoked_ichunk; // last timestep ichunk values calculated - int nmax,nmaxint; + bigint invoked_setup; // last timestep setup_chunks and nchunk calculated + bigint invoked_ichunk; // last timestep ichunk values calculated + int nmax, nmaxint; double *chunk; - int molcheck; // one-time check if all molecule atoms in chunk - int *exclude; // 1 if atom is not assigned to any chunk - std::map *hash; // store original chunks IDs before compression + int molcheck; // one-time check if all molecule atoms in chunk + int *exclude; // 1 if atom is not assigned to any chunk + std::map *hash; // store original chunks IDs before compression // callback function for ring communication @@ -127,7 +127,7 @@ class ComputeChunkAtom : public Compute { void readdim(int, char **, int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_chunk_spread_atom.h b/src/compute_chunk_spread_atom.h index 3c91a15da1..316becd8e5 100644 --- a/src/compute_chunk_spread_atom.h +++ b/src/compute_chunk_spread_atom.h @@ -33,10 +33,10 @@ class ComputeChunkSpreadAtom : public Compute { double memory_usage(); protected: - int mode,nvalues; + int mode, nvalues; char *idchunk; char **ids; - int *which,*argindex,*value2index; + int *which, *argindex, *value2index; int nmax; class ComputeChunkAtom *cchunk; @@ -44,7 +44,7 @@ class ComputeChunkSpreadAtom : public Compute { void init_chunk(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h index 0125975e5a..4808b8aaf4 100644 --- a/src/compute_cluster_atom.h +++ b/src/compute_cluster_atom.h @@ -36,13 +36,13 @@ class ComputeClusterAtom : public Compute { double memory_usage(); private: - int nmax,commflag; + int nmax, commflag; double cutsq; class NeighList *list; double *clusterID; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_cna_atom.h b/src/compute_cna_atom.h index 77ba8cca47..f96c0efd12 100644 --- a/src/compute_cna_atom.h +++ b/src/compute_cna_atom.h @@ -42,7 +42,7 @@ class ComputeCNAAtom : public Compute { double *pattern; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_com.h b/src/compute_com.h index de828b133c..8a544a3d8a 100644 --- a/src/compute_com.h +++ b/src/compute_com.h @@ -35,7 +35,7 @@ class ComputeCOM : public Compute { double masstotal; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h index 5de79b8aca..ee3f68c909 100644 --- a/src/compute_com_chunk.h +++ b/src/compute_com_chunk.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class ComputeCOMChunk : public Compute { public: - char *idchunk; // fields accessed by other classes + char *idchunk; // fields accessed by other classes double *masstotal; ComputeCOMChunk(class LAMMPS *, int, char **); @@ -44,17 +44,17 @@ class ComputeCOMChunk : public Compute { double memory_usage(); private: - int nchunk,maxchunk; - int firstflag,massneed; + int nchunk, maxchunk; + int firstflag, massneed; class ComputeChunkAtom *cchunk; double *massproc; - double **com,**comall; + double **com, **comall; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_contact_atom.h b/src/compute_contact_atom.h index 167b7dc479..7fc38d9794 100644 --- a/src/compute_contact_atom.h +++ b/src/compute_contact_atom.h @@ -41,7 +41,7 @@ class ComputeContactAtom : public Compute { double *contact; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h index 0c30349694..4eb5e1ad6b 100644 --- a/src/compute_coord_atom.h +++ b/src/compute_coord_atom.h @@ -34,28 +34,28 @@ class ComputeCoordAtom : public Compute { int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); double memory_usage(); - enum {NONE,CUTOFF,ORIENT}; + enum { NONE, CUTOFF, ORIENT }; protected: - int nmax,ncol; + int nmax, ncol; double cutsq; class NeighList *list; - int *typelo,*typehi; + int *typelo, *typehi; double *cvec; double **carray; char *group2; - int jgroup,jgroupbit; + int jgroup, jgroupbit; class ComputeOrientOrderAtom *c_orientorder; char *id_orientorder; double threshold; double **normv; - int cstyle,nqlist,l; + int cstyle, nqlist, l; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_deprecated.h b/src/compute_deprecated.h index a6d968fe23..4a3e7bb033 100644 --- a/src/compute_deprecated.h +++ b/src/compute_deprecated.h @@ -32,7 +32,7 @@ class ComputeDeprecated : public Compute { void init() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_dihedral.h b/src/compute_dihedral.h index d400f3d989..9875cf6427 100644 --- a/src/compute_dihedral.h +++ b/src/compute_dihedral.h @@ -37,7 +37,7 @@ class ComputeDihedral : public Compute { double *emine; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_dihedral_local.h b/src/compute_dihedral_local.h index 73eb7be280..4d695fdbba 100644 --- a/src/compute_dihedral_local.h +++ b/src/compute_dihedral_local.h @@ -33,10 +33,10 @@ class ComputeDihedralLocal : public Compute { double memory_usage(); private: - int nvalues,nvar,ncount,setflag; + int nvalues, nvar, ncount, setflag; int pvar; - int *bstyle,*vvar; + int *bstyle, *vvar; char *pstr; char **vstr; @@ -48,7 +48,7 @@ class ComputeDihedralLocal : public Compute { void reallocate(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_dipole_chunk.h b/src/compute_dipole_chunk.h index 261e0dc2c5..3bdab111a4 100644 --- a/src/compute_dipole_chunk.h +++ b/src/compute_dipole_chunk.h @@ -40,20 +40,20 @@ class ComputeDipoleChunk : public Compute { double memory_usage(); private: - int nchunk,maxchunk; + int nchunk, maxchunk; char *idchunk; class ComputeChunkAtom *cchunk; - double *massproc,*masstotal; - double *chrgproc,*chrgtotal; - double **com,**comall; - double **dipole,**dipoleall; + double *massproc, *masstotal; + double *chrgproc, *chrgtotal; + double **com, **comall; + double **dipole, **dipoleall; int usecenter; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h index f635b153fd..b4d318c873 100644 --- a/src/compute_displace_atom.h +++ b/src/compute_displace_atom.h @@ -40,12 +40,12 @@ class ComputeDisplaceAtom : public Compute { char *id_fix; class FixStore *fix; - int refreshflag,ivar,nvmax; // refresh option is enabled - char *rvar; // for incremental dumps + int refreshflag, ivar, nvmax; // refresh option is enabled + char *rvar; // for incremental dumps double *varatom; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_erotate_sphere.h b/src/compute_erotate_sphere.h index f6f31daf62..28110e26d8 100644 --- a/src/compute_erotate_sphere.h +++ b/src/compute_erotate_sphere.h @@ -35,7 +35,7 @@ class ComputeERotateSphere : public Compute { double pfactor; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_erotate_sphere_atom.h b/src/compute_erotate_sphere_atom.h index f9a2879832..6f6c798390 100644 --- a/src/compute_erotate_sphere_atom.h +++ b/src/compute_erotate_sphere_atom.h @@ -38,7 +38,7 @@ class ComputeErotateSphereAtom : public Compute { double *erot; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h index f1a1751c79..e4d719f483 100644 --- a/src/compute_fragment_atom.h +++ b/src/compute_fragment_atom.h @@ -35,12 +35,12 @@ class ComputeFragmentAtom : public Compute { double memory_usage(); private: - int nmax,commflag,singleflag; - int *stack,*clist,*markflag; + int nmax, commflag, singleflag; + int *stack, *clist, *markflag; double *fragmentID; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_global_atom.h b/src/compute_global_atom.h index d6da23a693..73661ca178 100644 --- a/src/compute_global_atom.h +++ b/src/compute_global_atom.h @@ -33,20 +33,20 @@ class ComputeGlobalAtom : public Compute { double memory_usage(); protected: - int whichref,indexref,ref2index; + int whichref, indexref, ref2index; char *idref; int nvalues; - int *which,*argindex,*value2index; + int *which, *argindex, *value2index; char **ids; - int nmax,maxvector; + int nmax, maxvector; int *indices; double *varatom; double *vecglobal; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_group_group.h b/src/compute_group_group.h index f54ff87eef..de2e08570b 100644 --- a/src/compute_group_group.h +++ b/src/compute_group_group.h @@ -35,10 +35,10 @@ class ComputeGroupGroup : public Compute { private: char *group2; - int jgroup,jgroupbit,othergroupbit; + int jgroup, jgroupbit, othergroupbit; double **cutsq; - double e_self,e_correction; - int pairflag,kspaceflag,boundaryflag,molflag; + double e_self, e_correction; + int pairflag, kspaceflag, boundaryflag, molflag; class Pair *pair; class NeighList *list; class KSpace *kspace; @@ -48,7 +48,7 @@ class ComputeGroupGroup : public Compute { void kspace_correction(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_gyration.h b/src/compute_gyration.h index 248d365755..a66e0dea5e 100644 --- a/src/compute_gyration.h +++ b/src/compute_gyration.h @@ -36,7 +36,7 @@ class ComputeGyration : public Compute { double masstotal; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h index 7453642da1..b347f60a64 100644 --- a/src/compute_gyration_chunk.h +++ b/src/compute_gyration_chunk.h @@ -41,22 +41,22 @@ class ComputeGyrationChunk : public Compute { double memory_usage(); private: - int nchunk,maxchunk; + int nchunk, maxchunk; char *idchunk; class ComputeChunkAtom *cchunk; int tensor; - double *massproc,*masstotal; - double **com,**comall; - double *rg,*rgall; - double **rgt,**rgtall; + double *massproc, *masstotal; + double **com, **comall; + double *rg, *rgall; + double **rgt, **rgtall; void com_chunk(); void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_heat_flux.h b/src/compute_heat_flux.h index 9c3dbfcf4e..2972e7bf50 100644 --- a/src/compute_heat_flux.h +++ b/src/compute_heat_flux.h @@ -32,11 +32,11 @@ class ComputeHeatFlux : public Compute { void compute_vector(); private: - char *id_ke,*id_pe,*id_stress; - class Compute *c_ke,*c_pe,*c_stress; + char *id_ke, *id_pe, *id_stress; + class Compute *c_ke, *c_pe, *c_stress; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_hexorder_atom.h b/src/compute_hexorder_atom.h index 2fac2b993f..84f983a8f7 100644 --- a/src/compute_hexorder_atom.h +++ b/src/compute_hexorder_atom.h @@ -34,7 +34,7 @@ class ComputeHexOrderAtom : public Compute { double memory_usage(); private: - int nmax,maxneigh,ncol,nnn,ndegree; + int nmax, maxneigh, ncol, nnn, ndegree; double cutsq; class NeighList *list; double *distsq; @@ -42,12 +42,12 @@ class ComputeHexOrderAtom : public Compute { double **qnarray; - void calc_qn_complex(double, double, double&, double&); - void calc_qn_trig(double, double, double&, double&); + void calc_qn_complex(double, double, double &, double &); + void calc_qn_trig(double, double, double &, double &); void select2(int, int, double *, int *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_improper.h b/src/compute_improper.h index dae7ca5ff1..8bc57b92d4 100644 --- a/src/compute_improper.h +++ b/src/compute_improper.h @@ -37,7 +37,7 @@ class ComputeImproper : public Compute { double *emine; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_improper_local.h b/src/compute_improper_local.h index d5fdd2d378..791cd40d18 100644 --- a/src/compute_improper_local.h +++ b/src/compute_improper_local.h @@ -33,7 +33,7 @@ class ComputeImproperLocal : public Compute { double memory_usage(); private: - int nvalues,cflag; + int nvalues, cflag; int ncount; int nmax; @@ -44,7 +44,7 @@ class ComputeImproperLocal : public Compute { void reallocate(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h index c0e0022141..279e9b1898 100644 --- a/src/compute_inertia_chunk.h +++ b/src/compute_inertia_chunk.h @@ -40,18 +40,18 @@ class ComputeInertiaChunk : public Compute { double memory_usage(); private: - int nchunk,maxchunk; + int nchunk, maxchunk; char *idchunk; class ComputeChunkAtom *cchunk; - double *massproc,*masstotal; - double **com,**comall; - double **inertia,**inertiaall; + double *massproc, *masstotal; + double **com, **comall; + double **inertia, **inertiaall; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_ke.h b/src/compute_ke.h index 8576883724..559954f5bd 100644 --- a/src/compute_ke.h +++ b/src/compute_ke.h @@ -34,7 +34,7 @@ class ComputeKE : public Compute { double pfactor; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_ke_atom.h b/src/compute_ke_atom.h index b5b8431e81..4ee65aecce 100644 --- a/src/compute_ke_atom.h +++ b/src/compute_ke_atom.h @@ -37,7 +37,7 @@ class ComputeKEAtom : public Compute { double *ke; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_msd.h b/src/compute_msd.h index 1bf3655c6a..2904d95ec9 100644 --- a/src/compute_msd.h +++ b/src/compute_msd.h @@ -33,16 +33,16 @@ class ComputeMSD : public Compute { void set_arrays(int); protected: - int comflag; // comflag = 1 if reference moves with center of mass - int avflag; // avflag = 1 if using average position as reference - int naverage; // number of samples for average position + int comflag; // comflag = 1 if reference moves with center of mass + int avflag; // avflag = 1 if using average position as reference + int naverage; // number of samples for average position bigint nmsd; double masstotal; char *id_fix; class FixStore *fix; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h index 9eeeb8f0b9..221c65d753 100644 --- a/src/compute_msd_chunk.h +++ b/src/compute_msd_chunk.h @@ -48,14 +48,14 @@ class ComputeMSDChunk : public Compute { class FixStore *fix; int firstflag; - double *massproc,*masstotal; - double **com,**comall; + double *massproc, *masstotal; + double **com, **comall; double **msd; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_omega_chunk.h b/src/compute_omega_chunk.h index 72adb732c6..580a0f52ad 100644 --- a/src/compute_omega_chunk.h +++ b/src/compute_omega_chunk.h @@ -40,20 +40,20 @@ class ComputeOmegaChunk : public Compute { double memory_usage(); private: - int nchunk,maxchunk; + int nchunk, maxchunk; char *idchunk; class ComputeChunkAtom *cchunk; - double *massproc,*masstotal; - double **com,**comall; - double **inertia,**inertiaall; - double **angmom,**angmomall; + double *massproc, *masstotal; + double **com, **comall; + double **inertia, **inertiaall; + double **angmom, **angmomall; double **omega; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index e8d7c86f63..336eaddbce 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -38,7 +38,7 @@ class ComputeOrientOrderAtom : public Compute { int nqlist; protected: - int nmax,maxneigh,ncol,nnn; + int nmax, maxneigh, ncol, nnn; class NeighList *list; double *distsq; int *nearest; @@ -49,20 +49,19 @@ class ComputeOrientOrderAtom : public Compute { double **qnm_i; void select3(int, int, double *, int *, double **); - void calc_boop(double **rlist, int numNeighbors, - double qn[], int nlist[], int nnlist); + void calc_boop(double **rlist, int numNeighbors, double qn[], int nlist[], int nnlist); double dist(const double r[]); double polar_prefactor(int, int, double); double associated_legendre(int, int, double); virtual void init_clebsch_gordan(); - double *cglist; // Clebsch-Gordan coeffs + double *cglist; // Clebsch-Gordan coeffs int idxcg_max; int chunksize; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_pair.h b/src/compute_pair.h index ea385eb99c..63ac5a582a 100644 --- a/src/compute_pair.h +++ b/src/compute_pair.h @@ -33,13 +33,13 @@ class ComputePair : public Compute { void compute_vector(); private: - int evalue,npair,nsub; + int evalue, npair, nsub; char *pstyle; class Pair *pair; double *one; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_pair_local.h b/src/compute_pair_local.h index 66527b208a..9070fe728e 100644 --- a/src/compute_pair_local.h +++ b/src/compute_pair_local.h @@ -34,10 +34,10 @@ class ComputePairLocal : public Compute { double memory_usage(); private: - int nvalues,ncount,cutstyle; + int nvalues, ncount, cutstyle; - int *pstyle; // style of each requested output - int *pindex; // for pI, index of the output (0 to M-1) + int *pstyle; // style of each requested output + int *pindex; // for pI, index of the output (0 to M-1) int singleflag; int nmax; @@ -50,7 +50,7 @@ class ComputePairLocal : public Compute { void reallocate(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_pe.h b/src/compute_pe.h index 1a0ec088d9..8583efad74 100644 --- a/src/compute_pe.h +++ b/src/compute_pe.h @@ -32,10 +32,10 @@ class ComputePE : public Compute { double compute_scalar(); private: - int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag,fixflag; + int pairflag, bondflag, angleflag, dihedralflag, improperflag, kspaceflag, fixflag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h index 6f19d2d68a..718e1339fe 100644 --- a/src/compute_pe_atom.h +++ b/src/compute_pe_atom.h @@ -35,13 +35,13 @@ class ComputePEAtom : public Compute { double memory_usage(); private: - int pairflag,bondflag,angleflag,dihedralflag,improperflag; - int kspaceflag,fixflag; + int pairflag, bondflag, angleflag, dihedralflag, improperflag; + int kspaceflag, fixflag; int nmax; double *energy; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_pressure.h b/src/compute_pressure.h index 19e649d4ee..c4039729bb 100644 --- a/src/compute_pressure.h +++ b/src/compute_pressure.h @@ -34,17 +34,17 @@ class ComputePressure : public Compute { void reset_extra_compute_fix(const char *); protected: - double boltz,nktv2p,inv_volume; - int nvirial,dimension; + double boltz, nktv2p, inv_volume; + int nvirial, dimension; double **vptr; double *kspace_virial; Compute *temperature; char *id_temp; - double virial[6]; // ordering: xx,yy,zz,xy,xz,yz + double virial[6]; // ordering: xx,yy,zz,xy,xz,yz int pairhybridflag; class Pair *pairhybrid; - int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag; - int fixflag,kspaceflag; + int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag; + int fixflag, kspaceflag; void virial_compute(int, int); @@ -53,7 +53,7 @@ class ComputePressure : public Compute { int nsub; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index fd29be8b1b..0981921a92 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -43,7 +43,7 @@ class ComputePropertyAtom : public Compute { class AtomVecBody *avec_body; typedef void (ComputePropertyAtom::*FnPtrPack)(int); - FnPtrPack *pack_choice; // ptrs to pack functions + FnPtrPack *pack_choice; // ptrs to pack functions void pack_id(int); void pack_molecule(int); @@ -135,7 +135,7 @@ class ComputePropertyAtom : public Compute { void pack_property_atom(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h index eef78e1e77..36bac44df0 100644 --- a/src/compute_property_chunk.h +++ b/src/compute_property_chunk.h @@ -41,19 +41,19 @@ class ComputePropertyChunk : public Compute { double memory_usage(); private: - int nchunk,maxchunk; + int nchunk, maxchunk; char *idchunk; class ComputeChunkAtom *cchunk; int *ichunk; - int nvalues,countflag; + int nvalues, countflag; double *buf; - int *count_one,*count_all; + int *count_one, *count_all; void allocate(); typedef void (ComputePropertyChunk::*FnPtrPack)(int); - FnPtrPack *pack_choice; // ptrs to pack functions + FnPtrPack *pack_choice; // ptrs to pack functions void pack_count(int); void pack_id(int); @@ -62,7 +62,7 @@ class ComputePropertyChunk : public Compute { void pack_coord3(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_property_local.h b/src/compute_property_local.h index aeeb4e47af..5dbdea3eca 100644 --- a/src/compute_property_local.h +++ b/src/compute_property_local.h @@ -34,7 +34,7 @@ class ComputePropertyLocal : public Compute { double memory_usage(); private: - int nvalues,kindflag,cutstyle; + int nvalues, kindflag, cutstyle; int nmax; double *vlocal; @@ -54,7 +54,7 @@ class ComputePropertyLocal : public Compute { void reallocate(int); typedef void (ComputePropertyLocal::*FnPtrPack)(int); - FnPtrPack *pack_choice; // ptrs to pack functions + FnPtrPack *pack_choice; // ptrs to pack functions void pack_patom1(int); void pack_patom2(int); @@ -83,7 +83,7 @@ class ComputePropertyLocal : public Compute { void pack_itype(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_rdf.h b/src/compute_rdf.h index 59300e501f..77a8a23c92 100644 --- a/src/compute_rdf.h +++ b/src/compute_rdf.h @@ -33,28 +33,28 @@ class ComputeRDF : public Compute { void compute_array(); private: - int nbin; // # of rdf bins - int cutflag; // user cutoff flag - int npairs; // # of rdf pairs - double delr,delrinv; // bin width and its inverse - double cutoff_user; // user-specified cutoff - double mycutneigh; // user-specified cutoff + neighbor skin - int ***rdfpair; // map 2 type pair to rdf pair for each histo - int **nrdfpair; // # of histograms for each type pair - int *ilo,*ihi,*jlo,*jhi; - double **hist; // histogram bins - double **histall; // summed histogram bins across all procs + int nbin; // # of rdf bins + int cutflag; // user cutoff flag + int npairs; // # of rdf pairs + double delr, delrinv; // bin width and its inverse + double cutoff_user; // user-specified cutoff + double mycutneigh; // user-specified cutoff + neighbor skin + int ***rdfpair; // map 2 type pair to rdf pair for each histo + int **nrdfpair; // # of histograms for each type pair + int *ilo, *ihi, *jlo, *jhi; + double **hist; // histogram bins + double **histall; // summed histogram bins across all procs int *typecount; - int *icount,*jcount; + int *icount, *jcount; int *duplicates; - class NeighList *list; // half neighbor list + class NeighList *list; // half neighbor list void init_norm(); bigint natoms_old; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_reduce.h b/src/compute_reduce.h index b5d8b10126..ec1ad85bfb 100644 --- a/src/compute_reduce.h +++ b/src/compute_reduce.h @@ -20,14 +20,14 @@ ComputeStyle(reduce,ComputeReduce); #ifndef LMP_COMPUTE_REDUCE_H #define LMP_COMPUTE_REDUCE_H -#include "compute.h" // IWYU pragma: export +#include "compute.h" // IWYU pragma: export namespace LAMMPS_NS { class ComputeReduce : public Compute { public: - enum {SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; - enum {PERATOM,LOCAL}; + enum { SUM, SUMSQ, MINN, MAXX, AVE, AVESQ }; + enum { PERATOM, LOCAL }; ComputeReduce(class LAMMPS *, int, char **); virtual ~ComputeReduce(); @@ -38,11 +38,11 @@ class ComputeReduce : public Compute { protected: int me; - int mode,nvalues,iregion; - int *which,*argindex,*flavor,*value2index; + int mode, nvalues, iregion; + int *which, *argindex, *flavor, *value2index; char **ids; double *onevec; - int *replace,*indices,*owner; + int *replace, *indices, *owner; int index; char *idregion; @@ -53,14 +53,14 @@ class ComputeReduce : public Compute { double value; int proc; }; - Pair pairme,pairall; + Pair pairme, pairall; virtual double compute_one(int, int); virtual bigint count(int); void combine(double &, double, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_reduce_chunk.h b/src/compute_reduce_chunk.h index d070f7063d..9b78068e14 100644 --- a/src/compute_reduce_chunk.h +++ b/src/compute_reduce_chunk.h @@ -41,16 +41,16 @@ class ComputeReduceChunk : public Compute { double memory_usage(); private: - int mode,nvalues; - int *which,*argindex,*value2index; + int mode, nvalues; + int *which, *argindex, *value2index; char *idchunk; char **ids; int nchunk; - int maxchunk,maxatom; + int maxchunk, maxatom; double initvalue; - double *vlocal,*vglobal; - double **alocal,**aglobal; + double *vlocal, *vglobal; + double **alocal, **aglobal; double *varatom; class ComputeChunkAtom *cchunk; @@ -61,7 +61,7 @@ class ComputeReduceChunk : public Compute { void combine(double &, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_reduce_region.h b/src/compute_reduce_region.h index 5475c9a109..2f984684ec 100644 --- a/src/compute_reduce_region.h +++ b/src/compute_reduce_region.h @@ -34,7 +34,7 @@ class ComputeReduceRegion : public ComputeReduce { bigint count(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_slice.h b/src/compute_slice.h index dc7404dba4..1fcf2f7683 100644 --- a/src/compute_slice.h +++ b/src/compute_slice.h @@ -34,14 +34,14 @@ class ComputeSlice : public Compute { private: int me; - int nstart,nstop,nskip,nvalues; - int *which,*argindex,*value2index; + int nstart, nstop, nskip, nvalues; + int *which, *argindex, *value2index; char **ids; void extract_one(int, double *, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h index a2d5fc5da9..09e8e8f972 100644 --- a/src/compute_stress_atom.h +++ b/src/compute_stress_atom.h @@ -35,8 +35,8 @@ class ComputeStressAtom : public Compute { double memory_usage(); private: - int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag; - int kspaceflag,fixflag,biasflag; + int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag; + int kspaceflag, fixflag, biasflag; Compute *temperature; char *id_temp; @@ -44,7 +44,7 @@ class ComputeStressAtom : public Compute { double **stress; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_temp.h b/src/compute_temp.h index 3facc7fa1e..31b924d6c2 100644 --- a/src/compute_temp.h +++ b/src/compute_temp.h @@ -39,7 +39,7 @@ class ComputeTemp : public Compute { virtual void dof_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h index 0ecde0394e..1a0a107fba 100644 --- a/src/compute_temp_chunk.h +++ b/src/compute_temp_chunk.h @@ -47,20 +47,20 @@ class ComputeTempChunk : public Compute { double memory_usage(); private: - int nchunk,maxchunk,comflag,biasflag; + int nchunk, maxchunk, comflag, biasflag; int nvalues; int *which; char *idchunk; class ComputeChunkAtom *cchunk; - double adof,cdof; + double adof, cdof; char *id_bias; - class Compute *tbias; // ptr to additional bias compute + class Compute *tbias; // ptr to additional bias compute bigint comstep; - double *sum,*sumall; - int *count,*countall; - double *massproc,*masstotal; - double **vcm,**vcmall; + double *sum, *sumall; + int *count, *countall; + double *massproc, *masstotal; + double **vcm, **vcmall; void vcm_compute(); void temperature(int); @@ -69,7 +69,7 @@ class ComputeTempChunk : public Compute { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_temp_com.h b/src/compute_temp_com.h index 7b12666a2b..7e6e9dfa13 100644 --- a/src/compute_temp_com.h +++ b/src/compute_temp_com.h @@ -41,13 +41,12 @@ class ComputeTempCOM : public Compute { void restore_bias_thr(int, double *, double *); private: - double tfactor,masstotal; + double tfactor, masstotal; void dof_compute(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_temp_deform.h b/src/compute_temp_deform.h index 8faaad250e..5549f11bf2 100644 --- a/src/compute_temp_deform.h +++ b/src/compute_temp_deform.h @@ -47,7 +47,7 @@ class ComputeTempDeform : public Compute { virtual void dof_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h index db5b6d33d8..201a3b8d5b 100644 --- a/src/compute_temp_partial.h +++ b/src/compute_temp_partial.h @@ -44,13 +44,13 @@ class ComputeTempPartial : public Compute { double memory_usage(); protected: - int xflag,yflag,zflag; + int xflag, yflag, zflag; double tfactor; void dof_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h index 4e4b818da2..f2b0398ba5 100644 --- a/src/compute_temp_profile.h +++ b/src/compute_temp_profile.h @@ -43,20 +43,20 @@ class ComputeTempProfile : public Compute { double memory_usage(); private: - int xflag,yflag,zflag,ncount,outflag; - int nbinx,nbiny,nbinz,nbins; - int ivx,ivy,ivz; + int xflag, yflag, zflag, ncount, outflag; + int nbinx, nbiny, nbinz, nbins; + int ivx, ivy, ivz; double tfactor; - int box_change,triclinic; + int box_change, triclinic; int *periodicity; - double *boxlo,*boxhi,*prd; + double *boxlo, *boxhi, *prd; double invdelta[3]; int maxatom; int *bin; - double **vbin,**binave; - double *tbin,*tbinall; + double **vbin, **binave; + double *tbin, *tbinall; void dof_compute(); void bin_average(); @@ -64,7 +64,7 @@ class ComputeTempProfile : public Compute { void bin_assign(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h index bcef4473c1..1cf194d05e 100644 --- a/src/compute_temp_ramp.h +++ b/src/compute_temp_ramp.h @@ -43,16 +43,16 @@ class ComputeTempRamp : public Compute { private: int coord_dim; - double coord_lo,coord_hi; + double coord_lo, coord_hi; int v_dim; - double v_lo,v_hi; + double v_lo, v_hi; int scaleflag; - double tfactor,xscale,yscale,zscale; + double tfactor, xscale, yscale, zscale; void dof_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_temp_region.h b/src/compute_temp_region.h index fcff629715..d1cef3abb7 100644 --- a/src/compute_temp_region.h +++ b/src/compute_temp_region.h @@ -49,7 +49,7 @@ class ComputeTempRegion : public Compute { char *idregion; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_temp_sphere.h b/src/compute_temp_sphere.h index 5aaf551c81..81f3c8f625 100644 --- a/src/compute_temp_sphere.h +++ b/src/compute_temp_sphere.h @@ -42,12 +42,12 @@ class ComputeTempSphere : public Compute { int mode; double tfactor; char *id_bias; - Compute *tbias; // ptr to additional bias compute + Compute *tbias; // ptr to additional bias compute void dof_compute(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h index 39d85cc8c0..fbae1e990d 100644 --- a/src/compute_torque_chunk.h +++ b/src/compute_torque_chunk.h @@ -40,18 +40,18 @@ class ComputeTorqueChunk : public Compute { double memory_usage(); private: - int nchunk,maxchunk; + int nchunk, maxchunk; char *idchunk; class ComputeChunkAtom *cchunk; - double *massproc,*masstotal; - double **com,**comall; - double **torque,**torqueall; + double *massproc, *masstotal; + double **com, **comall; + double **torque, **torqueall; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_vacf.h b/src/compute_vacf.h index c79d508ee6..1956af1190 100644 --- a/src/compute_vacf.h +++ b/src/compute_vacf.h @@ -38,7 +38,7 @@ class ComputeVACF : public Compute { class FixStore *fix; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h index 7acb1d3dd1..f58426f330 100644 --- a/src/compute_vcm_chunk.h +++ b/src/compute_vcm_chunk.h @@ -41,18 +41,18 @@ class ComputeVCMChunk : public Compute { double memory_usage(); private: - int nchunk,maxchunk; - int firstflag,massneed; + int nchunk, maxchunk; + int firstflag, massneed; char *idchunk; class ComputeChunkAtom *cchunk; - double *massproc,*masstotal; - double **vcm,**vcmall; + double *massproc, *masstotal; + double **vcm, **vcmall; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/create_atoms.h b/src/create_atoms.h index a5de8d29fa..a3cf95b08e 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -30,25 +30,25 @@ class CreateAtoms : public Command { void command(int, char **); private: - int me,nprocs; - int ntype,style,mode,nregion,nbasis,nrandom,seed; + int me, nprocs; + int ntype, style, mode, nregion, nbasis, nrandom, seed; int remapflag; int subsetflag; bigint nsubset; double subsetfrac; int *basistype; - double xone[3],quatone[4]; + double xone[3], quatone[4]; - int varflag,vvar,xvar,yvar,zvar; - char *vstr,*xstr,*ystr,*zstr; - char *xstr_copy,*ystr_copy,*zstr_copy; + int varflag, vvar, xvar, yvar, zvar; + char *vstr, *xstr, *ystr, *zstr; + char *xstr_copy, *ystr_copy, *zstr_copy; - int ilo,ihi,jlo,jhi,klo,khi; + int ilo, ihi, jlo, jhi, klo, khi; - int nlatt; // number of owned lattice sites - int nlatt_overflow; // 1 if local nlatt exceeds a 32-bit int + int nlatt; // number of owned lattice sites + int nlatt_overflow; // 1 if local nlatt exceeds a 32-bit int - int *flag; // flag subset of particles to insert on lattice + int *flag; // flag subset of particles to insert on lattice int *next; class Molecule *onemol; @@ -56,17 +56,17 @@ class CreateAtoms : public Command { class RanMars *ranlatt; int triclinic; - double sublo[3],subhi[3]; // epsilon-extended proc sub-box for adding atoms + double sublo[3], subhi[3]; // epsilon-extended proc sub-box for adding atoms void add_single(); void add_random(); void add_lattice(); void loop_lattice(int); void add_molecule(double *, double * = nullptr); - int vartest(double *); // evaluate a variable with new atom position + int vartest(double *); // evaluate a variable with new atom position }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/create_bonds.h b/src/create_bonds.h index 9b4bee920a..1e0d3f3a40 100644 --- a/src/create_bonds.h +++ b/src/create_bonds.h @@ -30,10 +30,10 @@ class CreateBonds : public Command { void command(int, char **); private: - int igroup,group1bit,group2bit; - int btype,atype,dtype; - tagint batom1,batom2,aatom1,aatom2,aatom3,datom1,datom2,datom3,datom4; - double rmin,rmax; + int igroup, group1bit, group2bit; + int btype, atype, dtype; + tagint batom1, batom2, aatom1, aatom2, aatom3, datom1, datom2, datom3, datom4; + double rmin, rmax; void many(); void single_bond(); @@ -42,7 +42,7 @@ class CreateBonds : public Command { void single_improper(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/create_box.h b/src/create_box.h index 524922b90a..4738c82a02 100644 --- a/src/create_box.h +++ b/src/create_box.h @@ -30,7 +30,7 @@ class CreateBox : public Command { void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/delete_atoms.h b/src/delete_atoms.h index b3e6e8be52..5be7bdeeca 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -32,8 +32,8 @@ class DeleteAtoms : public Command { private: int *dlist; - int allflag,compress_flag,bond_flag,mol_flag; - std::map *hash; + int allflag, compress_flag, bond_flag, mol_flag; + std::map *hash; void delete_group(int, char **); void delete_region(int, char **); @@ -45,9 +45,7 @@ class DeleteAtoms : public Command { void recount_topology(); void options(int, char **); - inline int sbmask(int j) const { - return j >> SBBITS & 3; - } + inline int sbmask(int j) const { return j >> SBBITS & 3; } // callback functions for ring communication @@ -55,7 +53,7 @@ class DeleteAtoms : public Command { static void molring(int, char *, void *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/delete_bonds.h b/src/delete_bonds.h index 06453fa0ec..991a962343 100644 --- a/src/delete_bonds.h +++ b/src/delete_bonds.h @@ -30,7 +30,7 @@ class DeleteBonds : public Command { void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/deprecated.h b/src/deprecated.h index f03f5630c4..a96f3cba1a 100644 --- a/src/deprecated.h +++ b/src/deprecated.h @@ -32,11 +32,11 @@ namespace LAMMPS_NS { class Deprecated : public Command { public: - Deprecated(class LAMMPS *lmp) : Command(lmp) {}; + Deprecated(class LAMMPS *lmp) : Command(lmp){}; void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dihedral.h b/src/dihedral.h index 718b7675ee..1df30902aa 100644 --- a/src/dihedral.h +++ b/src/dihedral.h @@ -14,31 +14,32 @@ #ifndef LMP_DIHEDRAL_H #define LMP_DIHEDRAL_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class Dihedral : protected Pointers { friend class ThrOMP; friend class FixOMP; + public: int allocated; int *setflag; - int writedata; // 1 if writes coeffs to data file - double energy; // accumulated energy - double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz - double *eatom,**vatom; // accumulated per-atom energy/virial - double **cvatom; // accumulated per-atom centroid virial + int writedata; // 1 if writes coeffs to data file + double energy; // accumulated energy + double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz + double *eatom, **vatom; // accumulated per-atom energy/virial + double **cvatom; // accumulated per-atom centroid virial - int centroidstressflag; // centroid stress compared to two-body stress - // CENTROID_SAME = same as two-body stress - // CENTROID_AVAIL = different and implemented - // CENTROID_NOTAVAIL = different, not yet implemented + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented // KOKKOS host/device flag and data masks ExecutionSpace execution_space; - unsigned int datamask_read,datamask_modify; + unsigned int datamask_read, datamask_modify; int copymode; Dihedral(class LAMMPS *); @@ -50,32 +51,34 @@ class Dihedral : protected Pointers { virtual void coeff(int, char **) = 0; virtual void write_restart(FILE *) = 0; virtual void read_restart(FILE *) = 0; - virtual void write_restart_settings(FILE *) {}; - virtual void read_restart_settings(FILE *) {}; + virtual void write_restart_settings(FILE *){}; + virtual void read_restart_settings(FILE *){}; virtual void write_data(FILE *) {} virtual double memory_usage(); protected: - int suffix_flag; // suffix compatibility flag + int suffix_flag; // suffix compatibility flag int evflag; - int eflag_either,eflag_global,eflag_atom; - int vflag_either,vflag_global,vflag_atom,cvflag_atom; - int maxeatom,maxvatom,maxcvatom; + int eflag_either, eflag_global, eflag_atom; + int vflag_either, vflag_global, vflag_atom, cvflag_atom; + int maxeatom, maxvatom, maxcvatom; - void ev_init(int eflag, int vflag, int alloc = 1) { - if (eflag||vflag) ev_setup(eflag, vflag, alloc); - else evflag = eflag_either = eflag_global = eflag_atom - = vflag_either = vflag_global = vflag_atom = cvflag_atom = 0; + void ev_init(int eflag, int vflag, int alloc = 1) + { + if (eflag || vflag) + ev_setup(eflag, vflag, alloc); + else + evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = + cvflag_atom = 0; } void ev_setup(int, int, int alloc = 1); - void ev_tally(int, int, int, int, int, int, double, - double *, double *, double *, double, double, double, - double, double, double, double, double, double); + void ev_tally(int, int, int, int, int, int, double, double *, double *, double *, double, double, + double, double, double, double, double, double, double); void problem(const char *, int, int, int, int, int); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/dihedral_deprecated.h b/src/dihedral_deprecated.h index 574541bc7c..0f09b83f18 100644 --- a/src/dihedral_deprecated.h +++ b/src/dihedral_deprecated.h @@ -36,7 +36,7 @@ class DihedralDeprecated : public Dihedral { virtual void read_restart(FILE *) {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dihedral_hybrid.h b/src/dihedral_hybrid.h index 7fb31e52e3..85bbb1bbfd 100644 --- a/src/dihedral_hybrid.h +++ b/src/dihedral_hybrid.h @@ -26,9 +26,9 @@ namespace LAMMPS_NS { class DihedralHybrid : public Dihedral { public: - int nstyles; // # of different dihedral styles - Dihedral **styles; // class list for each Dihedral style - char **keywords; // keyword for each dihedral style + int nstyles; // # of different dihedral styles + Dihedral **styles; // class list for each Dihedral style + char **keywords; // keyword for each dihedral style DihedralHybrid(class LAMMPS *); ~DihedralHybrid(); @@ -41,16 +41,16 @@ class DihedralHybrid : public Dihedral { double memory_usage(); private: - int *map; // which style each dihedral type points to + int *map; // which style each dihedral type points to - int *ndihedrallist; // # of dihedrals in sub-style dihedrallists - int *maxdihedral; // max # of dihedrals sub-style lists can store - int ***dihedrallist; // dihedrallist for each sub-style + int *ndihedrallist; // # of dihedrals in sub-style dihedrallists + int *maxdihedral; // max # of dihedrals sub-style lists can store + int ***dihedrallist; // dihedrallist for each sub-style void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dihedral_zero.h b/src/dihedral_zero.h index cc896167ae..36a4bc1d52 100644 --- a/src/dihedral_zero.h +++ b/src/dihedral_zero.h @@ -46,7 +46,7 @@ class DihedralZero : public Dihedral { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/displace_atoms.h b/src/displace_atoms.h index 8e42ecaecb..fec9f49714 100644 --- a/src/displace_atoms.h +++ b/src/displace_atoms.h @@ -31,7 +31,7 @@ class DisplaceAtoms : public Command { void command(int, char **); private: - int igroup,groupbit; + int igroup, groupbit; int scaleflag; double *mvec; @@ -39,7 +39,7 @@ class DisplaceAtoms : public Command { void options(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/domain.h b/src/domain.h index 89b326f83b..455418ad9d 100644 --- a/src/domain.h +++ b/src/domain.h @@ -20,91 +20,91 @@ #include namespace LAMMPS_NS { - class Region; +class Region; class Domain : protected Pointers { public: - int box_exist; // 0 = not yet created, 1 = exists - int dimension; // 2 = 2d, 3 = 3d - int nonperiodic; // 0 = periodic in all 3 dims - // 1 = periodic or fixed in all 6 - // 2 = shrink-wrap in any of 6 - int xperiodic,yperiodic,zperiodic; // 0 = non-periodic, 1 = periodic - int periodicity[3]; // xyz periodicity as array + int box_exist; // 0 = not yet created, 1 = exists + int dimension; // 2 = 2d, 3 = 3d + int nonperiodic; // 0 = periodic in all 3 dims + // 1 = periodic or fixed in all 6 + // 2 = shrink-wrap in any of 6 + int xperiodic, yperiodic, zperiodic; // 0 = non-periodic, 1 = periodic + int periodicity[3]; // xyz periodicity as array - int boundary[3][2]; // settings for 6 boundaries - // 0 = periodic - // 1 = fixed non-periodic - // 2 = shrink-wrap non-periodic - // 3 = shrink-wrap non-per w/ min + int boundary[3][2]; // settings for 6 boundaries + // 0 = periodic + // 1 = fixed non-periodic + // 2 = shrink-wrap non-periodic + // 3 = shrink-wrap non-per w/ min - int triclinic; // 0 = orthog box, 1 = triclinic - int tiltsmall; // 1 if limit tilt, else 0 + int triclinic; // 0 = orthog box, 1 = triclinic + int tiltsmall; // 1 if limit tilt, else 0 - // orthogonal box - double xprd,yprd,zprd; // global box dimensions - double xprd_half,yprd_half,zprd_half; // half dimensions - double prd[3]; // array form of dimensions - double prd_half[3]; // array form of half dimensions + // orthogonal box + double xprd, yprd, zprd; // global box dimensions + double xprd_half, yprd_half, zprd_half; // half dimensions + double prd[3]; // array form of dimensions + double prd_half[3]; // array form of half dimensions - // triclinic box - // xprd,xprd_half,prd,prd_half = - // same as if untilted - double prd_lamda[3]; // lamda box = (1,1,1) - double prd_half_lamda[3]; // lamda half box = (0.5,0.5,0.5) + // triclinic box + // xprd,xprd_half,prd,prd_half = + // same as if untilted + double prd_lamda[3]; // lamda box = (1,1,1) + double prd_half_lamda[3]; // lamda half box = (0.5,0.5,0.5) - double boxlo[3],boxhi[3]; // orthogonal box global bounds + double boxlo[3], boxhi[3]; // orthogonal box global bounds - // triclinic box - // boxlo/hi = same as if untilted - double boxlo_lamda[3],boxhi_lamda[3]; // lamda box = (0,1) - double boxlo_bound[3],boxhi_bound[3]; // bounding box of tilted domain - double corners[8][3]; // 8 corner points + // triclinic box + // boxlo/hi = same as if untilted + double boxlo_lamda[3], boxhi_lamda[3]; // lamda box = (0,1) + double boxlo_bound[3], boxhi_bound[3]; // bounding box of tilted domain + double corners[8][3]; // 8 corner points - // orthogonal box & triclinic box - double minxlo,minxhi; // minimum size of global box - double minylo,minyhi; // when shrink-wrapping - double minzlo,minzhi; // tri only possible for non-skew dims + // orthogonal box & triclinic box + double minxlo, minxhi; // minimum size of global box + double minylo, minyhi; // when shrink-wrapping + double minzlo, minzhi; // tri only possible for non-skew dims - // orthogonal box - double sublo[3],subhi[3]; // sub-box bounds on this proc + // orthogonal box + double sublo[3], subhi[3]; // sub-box bounds on this proc - // triclinic box - // sublo/hi = undefined - double sublo_lamda[3],subhi_lamda[3]; // bounds of subbox in lamda + // triclinic box + // sublo/hi = undefined + double sublo_lamda[3], subhi_lamda[3]; // bounds of subbox in lamda - // triclinic box - double xy,xz,yz; // 3 tilt factors - double h[6],h_inv[6]; // shape matrix in Voigt ordering - // Voigt = xx,yy,zz,yz,xz,xy - double h_rate[6],h_ratelo[3]; // rate of box size/shape change + // triclinic box + double xy, xz, yz; // 3 tilt factors + double h[6], h_inv[6]; // shape matrix in Voigt ordering + // Voigt = xx,yy,zz,yz,xz,xy + double h_rate[6], h_ratelo[3]; // rate of box size/shape change - int box_change; // 1 if any of next 3 flags are set, else 0 - int box_change_size; // 1 if box size changes, 0 if not - int box_change_shape; // 1 if box shape changes, 0 if not - int box_change_domain; // 1 if proc sub-domains change, 0 if not + int box_change; // 1 if any of next 3 flags are set, else 0 + int box_change_size; // 1 if box size changes, 0 if not + int box_change_shape; // 1 if box shape changes, 0 if not + int box_change_domain; // 1 if proc sub-domains change, 0 if not - int deform_flag; // 1 if fix deform exist, else 0 - int deform_vremap; // 1 if fix deform remaps v, else 0 - int deform_groupbit; // atom group to perform v remap for + int deform_flag; // 1 if fix deform exist, else 0 + int deform_vremap; // 1 if fix deform remaps v, else 0 + int deform_groupbit; // atom group to perform v remap for - class Lattice *lattice; // user-defined lattice + class Lattice *lattice; // user-defined lattice - int nregion; // # of defined Regions - int maxregion; // max # list can hold - Region **regions; // list of defined Regions + int nregion; // # of defined Regions + int maxregion; // max # list can hold + Region **regions; // list of defined Regions int copymode; - enum{NO_REMAP,X_REMAP,V_REMAP}; + enum { NO_REMAP, X_REMAP, V_REMAP }; - typedef Region *(*RegionCreator)(LAMMPS *,int,char**); - typedef std::map RegionCreatorMap; + typedef Region *(*RegionCreator)(LAMMPS *, int, char **); + typedef std::map RegionCreatorMap; RegionCreatorMap *region_map; Domain(class LAMMPS *); virtual ~Domain(); virtual void init(); - void set_initial_box(int expandflag=1); + void set_initial_box(int expandflag = 1); virtual void set_global_box(); virtual void set_lamda_box(); virtual void set_local_box(); @@ -117,8 +117,8 @@ class Domain : protected Pointers { void minimum_image(double *); void minimum_image_once(double *); int closest_image(int, int); - int closest_image(const double * const, int); - void closest_image(const double * const, const double * const, double * const); + int closest_image(const double *const, int); + void closest_image(const double *const, const double *const, double *const); void remap(double *, imageint &); void remap(double *); void remap_near(double *, double *); @@ -156,7 +156,8 @@ class Domain : protected Pointers { // but is a far-away image that should be treated as an unbonded neighbor // inline since called from neighbor build inner loop - inline int minimum_image_check(double dx, double dy, double dz) { + inline int minimum_image_check(double dx, double dy, double dz) + { if (xperiodic && fabs(dx) > xprd_half) return 1; if (yperiodic && fabs(dy) > yprd_half) return 1; if (zperiodic && fabs(dz) > zprd_half) return 1; @@ -164,13 +165,13 @@ class Domain : protected Pointers { } protected: - double small[3]; // fractions of box lengths + double small[3]; // fractions of box lengths private: - template static Region *region_creator(LAMMPS *,int,char**); + template static Region *region_creator(LAMMPS *, int, char **); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/dump.h b/src/dump.h index 351365fa0e..7c4fb218bf 100644 --- a/src/dump.h +++ b/src/dump.h @@ -14,26 +14,26 @@ #ifndef LMP_DUMP_H #define LMP_DUMP_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class Dump : protected Pointers { public: - char *id; // user-defined name of Dump - char *style; // style of Dump - char *filename; // user-specified file - int igroup,groupbit; // group that Dump is performed on + char *id; // user-defined name of Dump + char *style; // style of Dump + char *filename; // user-specified file + int igroup, groupbit; // group that Dump is performed on - int first_flag; // 0 if no initial dump, 1 if yes initial dump - int clearstep; // 1 if dump invokes computes, 0 if not + int first_flag; // 0 if no initial dump, 1 if yes initial dump + int clearstep; // 1 if dump invokes computes, 0 if not - int comm_forward; // size of forward communication (0 if none) - int comm_reverse; // size of reverse communication (0 if none) + int comm_forward; // size of forward communication (0 if none) + int comm_reverse; // size of reverse communication (0 if none) #if defined(LMP_QSORT) // static variable across all Dump objects - static Dump *dumpptr; // holds a ptr to Dump currently being used + static Dump *dumpptr; // holds a ptr to Dump currently being used #endif Dump(class LAMMPS *, int, char **); @@ -41,97 +41,97 @@ class Dump : protected Pointers { void init(); virtual void write(); - virtual int pack_forward_comm(int, int *, double *, int, int *) {return 0;} + virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; } virtual void unpack_forward_comm(int, int, double *) {} - virtual int pack_reverse_comm(int, int, double *) {return 0;} + virtual int pack_reverse_comm(int, int, double *) { return 0; } virtual void unpack_reverse_comm(int, int *, double *) {} void modify_params(int, char **); virtual double memory_usage(); protected: - int me,nprocs; // proc info + int me, nprocs; // proc info - int compressed; // 1 if dump file is written compressed, 0 no - int binary; // 1 if dump file is written binary, 0 no - int multifile; // 0 = one big file, 1 = one file per timestep - int multiproc; // 0 = proc 0 writes for all, - // else # of procs writing files - int nclusterprocs; // # of procs in my cluster that write to one file - int filewriter; // 1 if this proc writes a file, else 0 - int fileproc; // ID of proc in my cluster who writes to file - char *multiname; // filename with % converted to cluster ID - MPI_Comm clustercomm; // MPI communicator within my cluster of procs + int compressed; // 1 if dump file is written compressed, 0 no + int binary; // 1 if dump file is written binary, 0 no + int multifile; // 0 = one big file, 1 = one file per timestep + int multiproc; // 0 = proc 0 writes for all, + // else # of procs writing files + int nclusterprocs; // # of procs in my cluster that write to one file + int filewriter; // 1 if this proc writes a file, else 0 + int fileproc; // ID of proc in my cluster who writes to file + char *multiname; // filename with % converted to cluster ID + MPI_Comm clustercomm; // MPI communicator within my cluster of procs - int header_flag; // 0 = item, 2 = xyz - int flush_flag; // 0 if no flush, 1 if flush every dump - int sort_flag; // 1 if sorted output - int append_flag; // 1 if open file in append mode, 0 if not - int buffer_allow; // 1 if style allows for buffer_flag, 0 if not - int buffer_flag; // 1 if buffer output as one big string, 0 if not - int padflag; // timestep padding in filename - int pbcflag; // 1 if remap dumped atoms via PBC, 0 if not - int singlefile_opened; // 1 = one big file, already opened, else 0 - int sortcol; // 0 to sort on ID, 1-N on columns - int sortcolm1; // sortcol - 1 - int sortorder; // ASCEND or DESCEND - int time_flag; // 1 if output accumulated time - int unit_flag; // 1 if dump should contain unit information - int unit_count; // # of times the unit information was written - int delay_flag; // 1 if delay output until delaystep + int header_flag; // 0 = item, 2 = xyz + int flush_flag; // 0 if no flush, 1 if flush every dump + int sort_flag; // 1 if sorted output + int append_flag; // 1 if open file in append mode, 0 if not + int buffer_allow; // 1 if style allows for buffer_flag, 0 if not + int buffer_flag; // 1 if buffer output as one big string, 0 if not + int padflag; // timestep padding in filename + int pbcflag; // 1 if remap dumped atoms via PBC, 0 if not + int singlefile_opened; // 1 = one big file, already opened, else 0 + int sortcol; // 0 to sort on ID, 1-N on columns + int sortcolm1; // sortcol - 1 + int sortorder; // ASCEND or DESCEND + int time_flag; // 1 if output accumulated time + int unit_flag; // 1 if dump should contain unit information + int unit_count; // # of times the unit information was written + int delay_flag; // 1 if delay output until delaystep bigint delaystep; - int refreshflag; // 1 if dump_modify refresh specified - char *refresh; // compute ID to invoke refresh() on - int irefresh; // index of compute + int refreshflag; // 1 if dump_modify refresh specified + char *refresh; // compute ID to invoke refresh() on + int irefresh; // index of compute - char boundstr[9]; // encoding of boundary flags + char boundstr[9]; // encoding of boundary flags - char *format; // format string for the file write - char *format_default; // default format string + char *format; // format string for the file write + char *format_default; // default format string char *format_line_user; // user-specified format strings char *format_float_user; char *format_int_user; char *format_bigint_user; char **format_column_user; - enum{INT,DOUBLE,STRING,BIGINT}; + enum { INT, DOUBLE, STRING, BIGINT }; - FILE *fp; // file to write dump to - int size_one; // # of quantities for one atom - int nme; // # of atoms in this dump from me - int nsme; // # of chars in string output from me + FILE *fp; // file to write dump to + int size_one; // # of quantities for one atom + int nme; // # of atoms in this dump from me + int nsme; // # of chars in string output from me - double boxxlo,boxxhi; // local copies of domain values - double boxylo,boxyhi; // lo/hi are bounding box for triclinic - double boxzlo,boxzhi; - double boxxy,boxxz,boxyz; + double boxxlo, boxxhi; // local copies of domain values + double boxylo, boxyhi; // lo/hi are bounding box for triclinic + double boxzlo, boxzhi; + double boxxy, boxxz, boxyz; - int maxfiles; // max number of files created, -1 == infinite - int numfiles; // number of files in names list - int fileidx; // index of file in names list - char **nameslist; // list of history file names + int maxfiles; // max number of files created, -1 == infinite + int numfiles; // number of files in names list + int fileidx; // index of file in names list + char **nameslist; // list of history file names - bigint ntotal; // total # of per-atom lines in snapshot - int reorderflag; // 1 if OK to reorder instead of sort - int ntotal_reorder; // # of atoms that must be in snapshot - int nme_reorder; // # of atoms I must own in snapshot - tagint idlo; // lowest ID I own when reordering + bigint ntotal; // total # of per-atom lines in snapshot + int reorderflag; // 1 if OK to reorder instead of sort + int ntotal_reorder; // # of atoms that must be in snapshot + int nme_reorder; // # of atoms I must own in snapshot + tagint idlo; // lowest ID I own when reordering - int maxbuf; // size of buf - double *buf; // memory for atom quantities - int maxsbuf; // size of sbuf - char *sbuf; // memory for atom quantities in string format + int maxbuf; // size of buf + double *buf; // memory for atom quantities + int maxsbuf; // size of sbuf + char *sbuf; // memory for atom quantities in string format - int maxids; // size of ids - int maxsort; // size of bufsort, idsort, index - int maxproc; // size of proclist - tagint *ids; // list of atom IDs, if sorting on IDs + int maxids; // size of ids + int maxsort; // size of bufsort, idsort, index + int maxproc; // size of proclist + tagint *ids; // list of atom IDs, if sorting on IDs double *bufsort; tagint *idsort; - int *index,*proclist; + int *index, *proclist; - double **xpbc,**vpbc; + double **xpbc, **vpbc; imageint *imagepbc; int maxpbc; @@ -139,11 +139,11 @@ class Dump : protected Pointers { virtual void init_style() = 0; virtual void openfile(); - virtual int modify_param(int, char **) {return 0;} + virtual int modify_param(int, char **) { return 0; } virtual void write_header(bigint) = 0; virtual int count(); virtual void pack(tagint *) = 0; - virtual int convert_string(int, double *) {return 0;} + virtual int convert_string(int, double *) { return 0; } virtual void write_data(int, double *) = 0; void pbc_allocate(); double compute_time(); @@ -160,7 +160,7 @@ class Dump : protected Pointers { #endif }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/dump_atom.h b/src/dump_atom.h index 734349f9d2..20b042b23d 100644 --- a/src/dump_atom.h +++ b/src/dump_atom.h @@ -26,17 +26,17 @@ namespace LAMMPS_NS { class DumpAtom : public Dump { public: - DumpAtom(LAMMPS *, int, char**); + DumpAtom(LAMMPS *, int, char **); - const char * MAGIC_STRING = "DUMPATOM"; - const int FORMAT_REVISION = 0x0002; - const int ENDIAN = 0x0001; + const char *MAGIC_STRING = "DUMPATOM"; + const int FORMAT_REVISION = 0x0002; + const int ENDIAN = 0x0001; protected: - int scale_flag; // 1 if atom coords are scaled, 0 if no - int image_flag; // 1 if append box count to atom coords, 0 if no + int scale_flag; // 1 if atom coords are scaled, 0 if no + int image_flag; // 1 if append box count to atom coords, 0 if no - char *columns; // column labels + char *columns; // column labels void init_style(); int modify_param(int, char **); @@ -54,14 +54,14 @@ class DumpAtom : public Dump { void format_revision_binary(); typedef void (DumpAtom::*FnPtrHeader)(bigint); - FnPtrHeader header_choice; // ptr to write header functions + FnPtrHeader header_choice; // ptr to write header functions void header_binary(bigint); void header_binary_triclinic(bigint); void header_item(bigint); void header_item_triclinic(bigint); typedef void (DumpAtom::*FnPtrPack)(tagint *); - FnPtrPack pack_choice; // ptr to pack functions + FnPtrPack pack_choice; // ptr to pack functions void pack_scale_image(tagint *); void pack_scale_noimage(tagint *); void pack_noscale_image(tagint *); @@ -70,19 +70,19 @@ class DumpAtom : public Dump { void pack_scale_noimage_triclinic(tagint *); typedef int (DumpAtom::*FnPtrConvert)(int, double *); - FnPtrConvert convert_choice; // ptr to convert data functions + FnPtrConvert convert_choice; // ptr to convert data functions int convert_image(int, double *); int convert_noimage(int, double *); typedef void (DumpAtom::*FnPtrWrite)(int, double *); - FnPtrWrite write_choice; // ptr to write data functions + FnPtrWrite write_choice; // ptr to write data functions void write_binary(int, double *); void write_string(int, double *); void write_lines_image(int, double *); void write_lines_noimage(int, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dump_cfg.h b/src/dump_cfg.h index 9ae2d9f03b..30ea2259ee 100644 --- a/src/dump_cfg.h +++ b/src/dump_cfg.h @@ -26,14 +26,14 @@ namespace LAMMPS_NS { class DumpCFG : public DumpCustom { public: - int multifile_override; // used by write_dump command + int multifile_override; // used by write_dump command DumpCFG(class LAMMPS *, int, char **); virtual ~DumpCFG(); protected: - char **auxname; // name strings of auxiliary properties - int unwrapflag; // 1 if unwrapped coordinates are requested + char **auxname; // name strings of auxiliary properties + int unwrapflag; // 1 if unwrapped coordinates are requested void init_style(); virtual void write_header(bigint); @@ -41,12 +41,12 @@ class DumpCFG : public DumpCustom { virtual void write_data(int, double *); typedef void (DumpCFG::*FnPtrWrite)(int, double *); - FnPtrWrite write_choice; // ptr to write data functions + FnPtrWrite write_choice; // ptr to write data functions void write_string(int, double *); void write_lines(int, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dump_custom.h b/src/dump_custom.h index 496887a312..d981a18bc2 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -29,70 +29,70 @@ class DumpCustom : public Dump { DumpCustom(class LAMMPS *, int, char **); virtual ~DumpCustom(); - const char * MAGIC_STRING = "DUMPCUSTOM"; - const int FORMAT_REVISION = 0x0002; - const int ENDIAN = 0x0001; + const char *MAGIC_STRING = "DUMPCUSTOM"; + const int FORMAT_REVISION = 0x0002; + const int ENDIAN = 0x0001; protected: - int nevery; // dump frequency for output - int iregion; // -1 if no region, else which region - char *idregion; // region ID + int nevery; // dump frequency for output + int iregion; // -1 if no region, else which region + char *idregion; // region ID - int nthresh; // # of defined thresholds - int nthreshlast; // # of defined thresholds with value = LAST + int nthresh; // # of defined thresholds + int nthreshlast; // # of defined thresholds with value = LAST - int *thresh_array; // array to threshold on for each nthresh - int *thresh_op; // threshold operation for each nthresh - double *thresh_value; // threshold value for each nthresh - int *thresh_last; // for threshold value = LAST, - // index into thresh_fix - // -1 if not LAST, value is numeric + int *thresh_array; // array to threshold on for each nthresh + int *thresh_op; // threshold operation for each nthresh + double *thresh_value; // threshold value for each nthresh + int *thresh_last; // for threshold value = LAST, + // index into thresh_fix + // -1 if not LAST, value is numeric - class FixStore **thresh_fix; // stores values for each threshold LAST - char **thresh_fixID; // IDs of thresh_fixes - int *thresh_first; // 1 the first time a FixStore values accessed + class FixStore **thresh_fix; // stores values for each threshold LAST + char **thresh_fixID; // IDs of thresh_fixes + int *thresh_first; // 1 the first time a FixStore values accessed - int expand; // flag for whether field args were expanded - char **earg; // field names with wildcard expansion - int nargnew; // size of earg + int expand; // flag for whether field args were expanded + char **earg; // field names with wildcard expansion + int nargnew; // size of earg - int *vtype; // type of each vector (INT, DOUBLE) - char **vformat; // format string for each vector element + int *vtype; // type of each vector (INT, DOUBLE) + char **vformat; // format string for each vector element - char *columns; // column labels + char *columns; // column labels - int nchoose; // # of selected atoms - int maxlocal; // size of atom selection and variable arrays - int *choose; // local indices of selected atoms - double *dchoose; // value for each atom to threshold against - int *clist; // compressed list of indices of selected atoms + int nchoose; // # of selected atoms + int maxlocal; // size of atom selection and variable arrays + int *choose; // local indices of selected atoms + double *dchoose; // value for each atom to threshold against + int *clist; // compressed list of indices of selected atoms - int nfield; // # of keywords listed by user - int ioptional; // index of start of optional args + int nfield; // # of keywords listed by user + int ioptional; // index of start of optional args - int *field2index; // which compute,fix,variable calcs this field - int *argindex; // index into compute,fix scalar_atom,vector_atom - // 0 for scalar_atom, 1-N for vector_atom values + int *field2index; // which compute,fix,variable calcs this field + int *argindex; // index into compute,fix scalar_atom,vector_atom + // 0 for scalar_atom, 1-N for vector_atom values - int ncompute; // # of Compute objects used by dump - char **id_compute; // their IDs - class Compute **compute; // list of ptrs to the Compute objects + int ncompute; // # of Compute objects used by dump + char **id_compute; // their IDs + class Compute **compute; // list of ptrs to the Compute objects - int nfix; // # of Fix objects used by dump - char **id_fix; // their IDs - class Fix **fix; // list of ptrs to the Fix objects + int nfix; // # of Fix objects used by dump + char **id_fix; // their IDs + class Fix **fix; // list of ptrs to the Fix objects - int nvariable; // # of Variables used by dump - char **id_variable; // their names - int *variable; // list of indices for the Variables - double **vbuf; // local storage for variable evaluation + int nvariable; // # of Variables used by dump + char **id_variable; // their names + int *variable; // list of indices for the Variables + double **vbuf; // local storage for variable evaluation - int ncustom; // # of custom atom properties - char **id_custom; // their names - int *flag_custom; // their data type + int ncustom; // # of custom atom properties + char **id_custom; // their names + int *flag_custom; // their data type - int ntypes; // # of atom types - char **typenames; // array of element names for each type + int ntypes; // # of atom types + char **typenames; // array of element names for each type // private methods @@ -120,19 +120,19 @@ class DumpCustom : public Dump { void format_revision_binary(); typedef void (DumpCustom::*FnPtrHeader)(bigint); - FnPtrHeader header_choice; // ptr to write header functions + FnPtrHeader header_choice; // ptr to write header functions void header_binary(bigint); void header_binary_triclinic(bigint); void header_item(bigint); void header_item_triclinic(bigint); typedef int (DumpCustom::*FnPtrConvert)(int, double *); - FnPtrConvert convert_choice; // ptr to convert data functions + FnPtrConvert convert_choice; // ptr to convert data functions int convert_image(int, double *); int convert_noimage(int, double *); typedef void (DumpCustom::*FnPtrWrite)(int, double *); - FnPtrWrite write_choice; // ptr to write data functions + FnPtrWrite write_choice; // ptr to write data functions void write_binary(int, double *); void write_string(int, double *); void write_lines(int, double *); @@ -140,7 +140,7 @@ class DumpCustom : public Dump { // customize by adding a method prototype typedef void (DumpCustom::*FnPtrPack)(int); - FnPtrPack *pack_choice; // ptrs to pack functions + FnPtrPack *pack_choice; // ptrs to pack functions void pack_compute(int); void pack_fix(int); @@ -204,7 +204,7 @@ class DumpCustom : public Dump { void pack_tqz(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dump_dcd.h b/src/dump_dcd.h index 3d602f2d9d..80e08c2394 100644 --- a/src/dump_dcd.h +++ b/src/dump_dcd.h @@ -26,15 +26,15 @@ namespace LAMMPS_NS { class DumpDCD : public Dump { public: - DumpDCD(LAMMPS *, int, char**); + DumpDCD(LAMMPS *, int, char **); virtual ~DumpDCD(); private: - int natoms,ntotal; - int headerflag,nevery_save,nframes; + int natoms, ntotal; + int headerflag, nevery_save, nframes; - float *coords,*xf,*yf,*zf; - int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no + float *coords, *xf, *yf, *zf; + int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no void init_style(); void openfile(); @@ -48,7 +48,7 @@ class DumpDCD : public Dump { void write_dcd_header(const char *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dump_deprecated.h b/src/dump_deprecated.h index cd5e1fc325..2fdb297312 100644 --- a/src/dump_deprecated.h +++ b/src/dump_deprecated.h @@ -33,9 +33,9 @@ class DumpDeprecated : public Dump { virtual void write_header(bigint) {} virtual void pack(tagint *) {} virtual void write_data(int, double *) {} - }; +}; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dump_image.h b/src/dump_image.h index f4e6f51b5f..a65815db90 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -26,69 +26,69 @@ namespace LAMMPS_NS { class DumpImage : public DumpCustom { public: - int multifile_override; // used by write_dump command + int multifile_override; // used by write_dump command - DumpImage(class LAMMPS *, int, char**); + DumpImage(class LAMMPS *, int, char **); virtual ~DumpImage(); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); protected: int filetype; - enum{PPM,JPG,PNG}; + enum { PPM, JPG, PNG }; - int atomflag; // 0/1 for draw atoms - int acolor,adiam; // what determines color/diam of atoms - double adiamvalue; // atom diameter value + int atomflag; // 0/1 for draw atoms + int acolor, adiam; // what determines color/diam of atoms + double adiamvalue; // atom diameter value - int lineflag; // 0/1 for draw atoms as lines - int lcolor,ldiam; // what determines color/diam of lines - double ldiamvalue; // line diameter value - int triflag; // 0/1 for draw atoms as triangles - int tcolor,tstyle; // what determines color/style of tris - double tdiamvalue; // tri edge diameter value - int bodyflag; // 0/1 for draw atoms as bodies - int bodycolor; // what determines color of bodies - double bodyflag1,bodyflag2; // user-specified params for drawing bodies - int fixflag; // 0/1 to draw what fix provides - int fixcolor; // what determines color of fix objects - double fixflag1,fixflag2; // user-specified params for fix objects + int lineflag; // 0/1 for draw atoms as lines + int lcolor, ldiam; // what determines color/diam of lines + double ldiamvalue; // line diameter value + int triflag; // 0/1 for draw atoms as triangles + int tcolor, tstyle; // what determines color/style of tris + double tdiamvalue; // tri edge diameter value + int bodyflag; // 0/1 for draw atoms as bodies + int bodycolor; // what determines color of bodies + double bodyflag1, bodyflag2; // user-specified params for drawing bodies + int fixflag; // 0/1 to draw what fix provides + int fixcolor; // what determines color of fix objects + double fixflag1, fixflag2; // user-specified params for fix objects - int bondflag; // 0/1 for draw bonds - int bcolor,bdiam; // what determines color/diam of bonds - double bdiamvalue; // bond diameter value + int bondflag; // 0/1 for draw bonds + int bcolor, bdiam; // what determines color/diam of bonds + double bdiamvalue; // bond diameter value - int extraflag; // 0/1 for any of line/tri/body flag set - char *thetastr,*phistr; // variables for view theta,phi - int thetavar,phivar; // index to theta,phi vars - int cflag; // static/dynamic box center - double cx,cy,cz; // fractional box center - char *cxstr,*cystr,*czstr; // variables for box center - int cxvar,cyvar,czvar; // index to box center vars - char *upxstr,*upystr,*upzstr; // view up vector variables - int upxvar,upyvar,upzvar; // index to up vector vars - char *zoomstr; // view zoom variable name - int zoomvar; // index to zoom variable - int boxflag,axesflag; // 0/1 for draw box and axes - double boxdiam,axeslen,axesdiam; // params for drawing box and axes + int extraflag; // 0/1 for any of line/tri/body flag set + char *thetastr, *phistr; // variables for view theta,phi + int thetavar, phivar; // index to theta,phi vars + int cflag; // static/dynamic box center + double cx, cy, cz; // fractional box center + char *cxstr, *cystr, *czstr; // variables for box center + int cxvar, cyvar, czvar; // index to box center vars + char *upxstr, *upystr, *upzstr; // view up vector variables + int upxvar, upyvar, upzvar; // index to up vector vars + char *zoomstr; // view zoom variable name + int zoomvar; // index to zoom variable + int boxflag, axesflag; // 0/1 for draw box and axes + double boxdiam, axeslen, axesdiam; // params for drawing box and axes int subboxflag; double subboxdiam; - int viewflag; // overall view is static or dynamic + int viewflag; // overall view is static or dynamic - double *diamtype,*diamelement,*bdiamtype; // per-type diameters - double **colortype,**colorelement,**bcolortype; // per-type colors + double *diamtype, *diamelement, *bdiamtype; // per-type diameters + double **colortype, **colorelement, **bcolortype; // per-type colors class AtomVecLine *avec_line; // ptrs to atom style (sub)classes class AtomVecTri *avec_tri; class AtomVecBody *avec_body; - class Fix *fixptr; // ptr to Fix that provides image data + class Fix *fixptr; // ptr to Fix that provides image data - class Image *image; // class that renders each image + class Image *image; // class that renders each image - int *chooseghost; // extended choose array for comm - double **bufcopy; // buffer for communicating bond/atom info + int *chooseghost; // extended choose array for comm + double **bufcopy; // buffer for communicating bond/atom info int maxbufcopy; virtual void init_style(); @@ -102,7 +102,7 @@ class DumpImage : public DumpCustom { void create_image(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dump_local.h b/src/dump_local.h index 8b413b765a..80dde7e300 100644 --- a/src/dump_local.h +++ b/src/dump_local.h @@ -30,28 +30,28 @@ class DumpLocal : public Dump { virtual ~DumpLocal(); protected: - int nevery; // dump frequency to check Fix against - char *label; // string for dump file header + int nevery; // dump frequency to check Fix against + char *label; // string for dump file header - int nmine; // # of lines I am dumping - int *vtype; // type of each vector (INT, DOUBLE) - char **vformat; // format string for each vector element + int nmine; // # of lines I am dumping + int *vtype; // type of each vector (INT, DOUBLE) + char **vformat; // format string for each vector element - char *columns; // column labels + char *columns; // column labels - int nfield; // # of keywords listed by user + int nfield; // # of keywords listed by user - int *field2index; // which compute,fix,variable calcs this field - int *argindex; // index into compute,fix scalar_atom,vector_atom - // 0 for scalar_atom, 1-N for vector_atom values + int *field2index; // which compute,fix,variable calcs this field + int *argindex; // index into compute,fix scalar_atom,vector_atom + // 0 for scalar_atom, 1-N for vector_atom values - int ncompute; // # of Compute objects used by dump - char **id_compute; // their IDs - class Compute **compute; // list of ptrs to the Compute objects + int ncompute; // # of Compute objects used by dump + char **id_compute; // their IDs + class Compute **compute; // list of ptrs to the Compute objects - int nfix; // # of Fix objects used by dump - char **id_fix; // their IDs - class Fix **fix; // list of ptrs to the Fix objects + int nfix; // # of Fix objects used by dump + char **id_fix; // their IDs + class Fix **fix; // list of ptrs to the Fix objects void init_style(); int modify_param(int, char **); @@ -66,21 +66,21 @@ class DumpLocal : public Dump { int add_fix(const char *); typedef void (DumpLocal::*FnPtrWrite)(int, double *); - FnPtrWrite write_choice; // ptr to write data functions + FnPtrWrite write_choice; // ptr to write data functions void write_string(int, double *); void write_lines(int, double *); // customize by adding a method prototype typedef void (DumpLocal::*FnPtrPack)(int); - FnPtrPack *pack_choice; // ptrs to pack functions + FnPtrPack *pack_choice; // ptrs to pack functions void pack_index(int); void pack_compute(int); void pack_fix(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dump_movie.h b/src/dump_movie.h index 152c100fbe..ed2531360a 100644 --- a/src/dump_movie.h +++ b/src/dump_movie.h @@ -26,18 +26,18 @@ namespace LAMMPS_NS { class DumpMovie : public DumpImage { public: - DumpMovie(LAMMPS *, int, char**); + DumpMovie(LAMMPS *, int, char **); virtual void openfile(); virtual void init_style(); virtual int modify_param(int, char **); protected: - double framerate; // frame rate of animation - int bitrate; // bitrate of video file in kbps + double framerate; // frame rate of animation + int bitrate; // bitrate of video file in kbps }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/dump_xyz.h b/src/dump_xyz.h index e4a7bd2f55..88f20e7f81 100644 --- a/src/dump_xyz.h +++ b/src/dump_xyz.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class DumpXYZ : public Dump { public: - DumpXYZ(class LAMMPS *, int, char**); + DumpXYZ(class LAMMPS *, int, char **); virtual ~DumpXYZ(); protected: @@ -41,12 +41,12 @@ class DumpXYZ : public Dump { int modify_param(int, char **); typedef void (DumpXYZ::*FnPtrWrite)(int, double *); - FnPtrWrite write_choice; // ptr to write data functions + FnPtrWrite write_choice; // ptr to write data functions void write_string(int, double *); void write_lines(int, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/error.h b/src/error.h index fb82b05b34..42bbc29fcd 100644 --- a/src/error.h +++ b/src/error.h @@ -26,36 +26,38 @@ class Error : protected Pointers { public: Error(class LAMMPS *); - [[ noreturn ]] void universe_all(const std::string &, int, const std::string &); - [[ noreturn ]] void universe_one(const std::string &, int, const std::string &); + [[noreturn]] void universe_all(const std::string &, int, const std::string &); + [[noreturn]] void universe_one(const std::string &, int, const std::string &); void universe_warn(const std::string &, int, const std::string &); - [[ noreturn ]] void all(const std::string &, int, const std::string &); + [[noreturn]] void all(const std::string &, int, const std::string &); template - void all(const std::string &file, int line, const S &format, - Args&&... args) { + void all(const std::string &file, int line, const S &format, Args &&...args) + { _all(file, line, format, fmt::make_args_checked(format, args...)); } - [[ noreturn ]] void one(const std::string &, int, const std::string &); + [[noreturn]] void one(const std::string &, int, const std::string &); template - void one(const std::string &file, int line, const S &format, - Args&&... args) { + void one(const std::string &file, int line, const S &format, Args &&...args) + { _one(file, line, format, fmt::make_args_checked(format, args...)); } void warning(const std::string &, int, const std::string &); template - void warning(const std::string &file, int line, const S &format, Args&&... args) { + void warning(const std::string &file, int line, const S &format, Args &&...args) + { _warning(file, line, format, fmt::make_args_checked(format, args...)); } void message(const std::string &, int, const std::string &); template - void message(const std::string &file, int line, const S &format, Args&&... args) { + void message(const std::string &file, int line, const S &format, Args &&...args) + { _message(file, line, format, fmt::make_args_checked(format, args...)); } - [[ noreturn ]] void done(int = 0); // 1 would be fully backwards compatible + [[noreturn]] void done(int = 0); // 1 would be fully backwards compatible int get_numwarn() const { return numwarn; } int get_maxwarn() const { return maxwarn; } @@ -76,15 +78,13 @@ class Error : protected Pointers { private: int numwarn, maxwarn, allwarn; // internal versions that accept explicit fmtlib arguments - [[ noreturn ]] void _all(const std::string &, int, fmt::string_view, - fmt::format_args args); - [[ noreturn ]] void _one(const std::string &, int, fmt::string_view, - fmt::format_args args); + [[noreturn]] void _all(const std::string &, int, fmt::string_view, fmt::format_args args); + [[noreturn]] void _one(const std::string &, int, fmt::string_view, fmt::format_args args); void _warning(const std::string &, int, fmt::string_view, fmt::format_args args); void _message(const std::string &, int, fmt::string_view, fmt::format_args args); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/exceptions.h b/src/exceptions.h index 53d49b6fde..3610a6fcbf 100644 --- a/src/exceptions.h +++ b/src/exceptions.h @@ -14,45 +14,35 @@ #ifndef LMP_EXCEPTIONS_H #define LMP_EXCEPTIONS_H +#include #include #include -#include namespace LAMMPS_NS { -class LAMMPSException : public std::exception -{ -public: +class LAMMPSException : public std::exception { + public: std::string message; - LAMMPSException(const std::string &msg) : message(msg) { - } + LAMMPSException(const std::string &msg) : message(msg) {} - ~LAMMPSException() throw() { - } + ~LAMMPSException() throw() {} - virtual const char * what() const throw() { - return message.c_str(); - } + virtual const char *what() const throw() { return message.c_str(); } }; class LAMMPSAbortException : public LAMMPSException { -public: + public: MPI_Comm universe; LAMMPSAbortException(const std::string &msg, MPI_Comm universe) : - LAMMPSException(msg), - universe(universe) + LAMMPSException(msg), universe(universe) { } }; -enum ErrorType { - ERROR_NONE = 0, - ERROR_NORMAL = 1, - ERROR_ABORT = 2 -}; +enum ErrorType { ERROR_NONE = 0, ERROR_NORMAL = 1, ERROR_ABORT = 2 }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/file_writer.h b/src/file_writer.h index f9b4abcb59..8efbd66c8e 100644 --- a/src/file_writer.h +++ b/src/file_writer.h @@ -23,30 +23,27 @@ namespace LAMMPS_NS { class FileWriter { -public: - FileWriter() = default; - virtual ~FileWriter() = default; - virtual void open(const std::string &path, bool append = false) = 0; - virtual void close() = 0; - virtual void flush() = 0; - virtual size_t write(const void * buffer, size_t length) = 0; - virtual bool isopen() const = 0; + public: + FileWriter() = default; + virtual ~FileWriter() = default; + virtual void open(const std::string &path, bool append = false) = 0; + virtual void close() = 0; + virtual void flush() = 0; + virtual size_t write(const void *buffer, size_t length) = 0; + virtual bool isopen() const = 0; }; class FileWriterException : public std::exception { std::string message; -public: - FileWriterException(const std::string &msg) : message(msg) { - } - ~FileWriterException() throw() { - } + public: + FileWriterException(const std::string &msg) : message(msg) {} - virtual const char * what() const throw() { - return message.c_str(); - } + ~FileWriterException() throw() {} + + virtual const char *what() const throw() { return message.c_str(); } }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/finish.h b/src/finish.h index 08ee4e571a..3dce1f70b3 100644 --- a/src/finish.h +++ b/src/finish.h @@ -27,7 +27,7 @@ class Finish : protected Pointers { void stats(int, double *, double *, double *, double *, int, int *); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/fix.h b/src/fix.h index c8e5d0900e..2aa2c35a98 100644 --- a/src/fix.h +++ b/src/fix.h @@ -14,111 +14,119 @@ #ifndef LMP_FIX_H #define LMP_FIX_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class Fix : protected Pointers { public: - static int instance_total; // # of Fix classes ever instantiated + static int instance_total; // # of Fix classes ever instantiated - char *id,*style; - int igroup,groupbit; + char *id, *style; + int igroup, groupbit; - int restart_global; // 1 if Fix saves global state, 0 if not - int restart_peratom; // 1 if Fix saves peratom state, 0 if not - int restart_file; // 1 if Fix writes own restart file, 0 if not - int force_reneighbor; // 1 if Fix forces reneighboring, 0 if not + int restart_global; // 1 if Fix saves global state, 0 if not + int restart_peratom; // 1 if Fix saves peratom state, 0 if not + int restart_file; // 1 if Fix writes own restart file, 0 if not + int force_reneighbor; // 1 if Fix forces reneighboring, 0 if not - int box_change; // >0 if Fix changes box size, shape, or sub-domains, 0 if not + int box_change; // >0 if Fix changes box size, shape, or sub-domains, 0 if not + // clang-format off enum { - NO_BOX_CHANGE = 0, BOX_CHANGE_ANY = 1<<0, BOX_CHANGE_DOMAIN = 1<<1, - BOX_CHANGE_X = 1<<2, BOX_CHANGE_Y = 1<<3, BOX_CHANGE_Z = 1<<4, - BOX_CHANGE_YZ = 1<<5, BOX_CHANGE_XZ = 1<<6, BOX_CHANGE_XY = 1<<7, - BOX_CHANGE_SIZE = BOX_CHANGE_X | BOX_CHANGE_Y | BOX_CHANGE_Z, - BOX_CHANGE_SHAPE = BOX_CHANGE_YZ | BOX_CHANGE_XZ | BOX_CHANGE_XY + NO_BOX_CHANGE = 0, + BOX_CHANGE_ANY = 1 << 0, + BOX_CHANGE_DOMAIN = 1 << 1, + BOX_CHANGE_X = 1 << 2, + BOX_CHANGE_Y = 1 << 3, + BOX_CHANGE_Z = 1 << 4, + BOX_CHANGE_YZ = 1 << 5, + BOX_CHANGE_XZ = 1 << 6, + BOX_CHANGE_XY = 1 << 7, + BOX_CHANGE_SIZE = BOX_CHANGE_X | BOX_CHANGE_Y | BOX_CHANGE_Z, + BOX_CHANGE_SHAPE = BOX_CHANGE_YZ | BOX_CHANGE_XZ | BOX_CHANGE_XY }; + // clang-format on - bigint next_reneighbor; // next timestep to force a reneighboring - int nevery; // how often to call an end_of_step fix - int thermo_energy; // 1 if fix_modify energy enabled, 0 if not - int thermo_virial; // 1 if fix_modify virial enabled, 0 if not - int energy_global_flag; // 1 if contributes to global eng - int energy_peratom_flag; // 1 if contributes to peratom eng - int virial_global_flag; // 1 if contributes to global virial - int virial_peratom_flag; // 1 if contributes to peratom virial - int ecouple_flag; // 1 if thermostat fix outputs cumulative - // reservoir energy via compute_scalar() - int time_integrate; // 1 if performs time integration, 0 if no - int rigid_flag; // 1 if integrates rigid bodies, 0 if not - int no_change_box; // 1 if cannot swap ortho <-> triclinic - int time_depend; // 1 if requires continuous timestepping - int create_attribute; // 1 if fix stores attributes that need - // setting when a new atom is created - int restart_pbc; // 1 if fix moves atoms (except integrate) - // so write_restart must remap to PBC - int wd_header; // # of header values fix writes to data file - int wd_section; // # of sections fix writes to data file - int dynamic_group_allow; // 1 if can be used with dynamic group, else 0 - int dof_flag; // 1 if has dof() method (not min_dof()) - int special_alter_flag; // 1 if has special_alter() meth for spec lists - int enforce2d_flag; // 1 if has enforce2d method - int respa_level_support; // 1 if fix supports fix_modify respa - int respa_level; // which respa level to apply fix (1-Nrespa) - int maxexchange; // max # of per-atom values for Comm::exchange() - int maxexchange_dynamic; // 1 if fix sets maxexchange dynamically - int pre_exchange_migrate; // 1 if fix migrates atoms in pre_exchange() - int stores_ids; // 1 if fix stores atom IDs + bigint next_reneighbor; // next timestep to force a reneighboring + int nevery; // how often to call an end_of_step fix + int thermo_energy; // 1 if fix_modify energy enabled, 0 if not + int thermo_virial; // 1 if fix_modify virial enabled, 0 if not + int energy_global_flag; // 1 if contributes to global eng + int energy_peratom_flag; // 1 if contributes to peratom eng + int virial_global_flag; // 1 if contributes to global virial + int virial_peratom_flag; // 1 if contributes to peratom virial + int ecouple_flag; // 1 if thermostat fix outputs cumulative + // reservoir energy via compute_scalar() + int time_integrate; // 1 if performs time integration, 0 if no + int rigid_flag; // 1 if integrates rigid bodies, 0 if not + int no_change_box; // 1 if cannot swap ortho <-> triclinic + int time_depend; // 1 if requires continuous timestepping + int create_attribute; // 1 if fix stores attributes that need + // setting when a new atom is created + int restart_pbc; // 1 if fix moves atoms (except integrate) + // so write_restart must remap to PBC + int wd_header; // # of header values fix writes to data file + int wd_section; // # of sections fix writes to data file + int dynamic_group_allow; // 1 if can be used with dynamic group, else 0 + int dof_flag; // 1 if has dof() method (not min_dof()) + int special_alter_flag; // 1 if has special_alter() meth for spec lists + int enforce2d_flag; // 1 if has enforce2d method + int respa_level_support; // 1 if fix supports fix_modify respa + int respa_level; // which respa level to apply fix (1-Nrespa) + int maxexchange; // max # of per-atom values for Comm::exchange() + int maxexchange_dynamic; // 1 if fix sets maxexchange dynamically + int pre_exchange_migrate; // 1 if fix migrates atoms in pre_exchange() + int stores_ids; // 1 if fix stores atom IDs - int scalar_flag; // 0/1 if compute_scalar() function exists - int vector_flag; // 0/1 if compute_vector() function exists - int array_flag; // 0/1 if compute_array() function exists - int size_vector; // length of global vector - int size_array_rows; // rows in global array - int size_array_cols; // columns in global array - int size_vector_variable; // 1 if vec length is unknown in advance - int size_array_rows_variable; // 1 if array rows is unknown in advance - int global_freq; // frequency s/v data is available at + int scalar_flag; // 0/1 if compute_scalar() function exists + int vector_flag; // 0/1 if compute_vector() function exists + int array_flag; // 0/1 if compute_array() function exists + int size_vector; // length of global vector + int size_array_rows; // rows in global array + int size_array_cols; // columns in global array + int size_vector_variable; // 1 if vec length is unknown in advance + int size_array_rows_variable; // 1 if array rows is unknown in advance + int global_freq; // frequency s/v data is available at - int peratom_flag; // 0/1 if per-atom data is stored - int size_peratom_cols; // 0 = vector, N = columns in peratom array - int peratom_freq; // frequency per-atom data is available at + int peratom_flag; // 0/1 if per-atom data is stored + int size_peratom_cols; // 0 = vector, N = columns in peratom array + int peratom_freq; // frequency per-atom data is available at - int local_flag; // 0/1 if local data is stored - int size_local_rows; // rows in local vector or array - int size_local_cols; // 0 = vector, N = columns in local array - int local_freq; // frequency local data is available at + int local_flag; // 0/1 if local data is stored + int size_local_rows; // rows in local vector or array + int size_local_cols; // 0 = vector, N = columns in local array + int local_freq; // frequency local data is available at - int extscalar; // 0/1 if global scalar is intensive/extensive - int extvector; // 0/1/-1 if global vector is all int/ext/extlist - int *extlist; // list of 0/1 int/ext for each vec component - int extarray; // 0/1 if global array is intensive/extensive + int extscalar; // 0/1 if global scalar is intensive/extensive + int extvector; // 0/1/-1 if global vector is all int/ext/extlist + int *extlist; // list of 0/1 int/ext for each vec component + int extarray; // 0/1 if global array is intensive/extensive - double *vector_atom; // computed per-atom vector - double **array_atom; // computed per-atom array - double *vector_local; // computed local vector - double **array_local; // computed local array + double *vector_atom; // computed per-atom vector + double **array_atom; // computed per-atom array + double *vector_local; // computed local vector + double **array_local; // computed local array - int comm_forward; // size of forward communication (0 if none) - int comm_reverse; // size of reverse communication (0 if none) - int comm_border; // size of border communication (0 if none) + int comm_forward; // size of forward communication (0 if none) + int comm_reverse; // size of reverse communication (0 if none) + int comm_border; // size of border communication (0 if none) - double virial[6]; // virial for this timestep - double *eatom,**vatom; // per-atom energy/virial for this timestep + double virial[6]; // virial for this timestep + double *eatom, **vatom; // per-atom energy/virial for this timestep - int centroidstressflag; // centroid stress compared to two-body stress - // CENTROID_SAME = same as two-body stress - // CENTROID_AVAIL = different and implemented - // CENTROID_NOTAVAIL = different, not yet implemented + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented - int restart_reset; // 1 if restart just re-initialized fix + int restart_reset; // 1 if restart just re-initialized fix // KOKKOS host/device flag and data masks - int kokkosable; // 1 if Kokkos fix - int forward_comm_device; // 1 if forward comm on Device + int kokkosable; // 1 if Kokkos fix + int forward_comm_device; // 1 if forward comm on Device ExecutionSpace execution_space; - unsigned int datamask_read,datamask_modify; + unsigned int datamask_read, datamask_modify; Fix(class LAMMPS *, int, char **); virtual ~Fix(); @@ -142,7 +150,7 @@ class Fix : protected Pointers { virtual void pre_neighbor() {} virtual void post_neighbor() {} virtual void pre_force(int) {} - virtual void pre_reverse(int,int) {} + virtual void pre_reverse(int, int) {} virtual void post_force(int) {} virtual void final_integrate() {} virtual void end_of_step() {} @@ -158,14 +166,14 @@ class Fix : protected Pointers { virtual void set_molecule(int, tagint, int, double *, double *, double *); virtual void clear_bonus() {} - virtual int pack_border(int, int *, double *) {return 0;} - virtual int unpack_border(int, int, double *) {return 0;} - virtual int pack_exchange(int, double *) {return 0;} - virtual int unpack_exchange(int, double *) {return 0;} - virtual int pack_restart(int, double *) {return 0;} + virtual int pack_border(int, int *, double *) { return 0; } + virtual int unpack_border(int, int, double *) { return 0; } + virtual int pack_exchange(int, double *) { return 0; } + virtual int unpack_exchange(int, double *) { return 0; } + virtual int pack_restart(int, double *) { return 0; } virtual void unpack_restart(int, int) {} - virtual int size_restart(int) {return 0;} - virtual int maxsize_restart() {return 0;} + virtual int size_restart(int) { return 0; } + virtual int maxsize_restart() { return 0; } virtual void setup_pre_force_respa(int, int) {} virtual void initial_integrate_respa(int, int, int) {} @@ -178,30 +186,30 @@ class Fix : protected Pointers { virtual void min_pre_neighbor() {} virtual void min_post_neighbor() {} virtual void min_pre_force(int) {} - virtual void min_pre_reverse(int,int) {} + virtual void min_pre_reverse(int, int) {} virtual void min_post_force(int) {} - virtual double min_energy(double *) {return 0.0;} + virtual double min_energy(double *) { return 0.0; } virtual void min_store() {} virtual void min_clearstore() {} virtual void min_pushstore() {} virtual void min_popstore() {} - virtual int min_reset_ref() {return 0;} + virtual int min_reset_ref() { return 0; } virtual void min_step(double, double *) {} - virtual double max_alpha(double *) {return 0.0;} - virtual int min_dof() {return 0;} + virtual double max_alpha(double *) { return 0.0; } + virtual int min_dof() { return 0; } - virtual int pack_forward_comm(int, int *, double *, int, int *) {return 0;} + virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; } virtual void unpack_forward_comm(int, int, double *) {} - virtual int pack_reverse_comm_size(int, int) {return 0;} - virtual int pack_reverse_comm(int, int, double *) {return 0;} + virtual int pack_reverse_comm_size(int, int) { return 0; } + virtual int pack_reverse_comm(int, int, double *) { return 0; } virtual void unpack_reverse_comm(int, int *, double *) {} - virtual double compute_scalar() {return 0.0;} - virtual double compute_vector(int) {return 0.0;} - virtual double compute_array(int,int) {return 0.0;} + virtual double compute_scalar() { return 0.0; } + virtual double compute_vector(int) { return 0.0; } + virtual double compute_array(int, int) { return 0.0; } - virtual int dof(int) {return 0;} + virtual int dof(int) { return 0; } virtual void deform(int) {} virtual void reset_target(double) {} virtual void reset_dt() {} @@ -209,7 +217,7 @@ class Fix : protected Pointers { virtual void read_data_header(char *) {} virtual void read_data_section(char *, int, char *, tagint) {} - virtual bigint read_data_skip_lines(char *) {return 0;} + virtual bigint read_data_skip_lines(char *) { return 0; } virtual void write_data_header(FILE *, int) {} virtual void write_data_section_size(int, int &, int &) {} @@ -222,37 +230,43 @@ class Fix : protected Pointers { virtual void rebuild_special() {} - virtual int image(int *&, double **&) {return 0;} + virtual int image(int *&, double **&) { return 0; } - virtual int modify_param(int, char **) {return 0;} - virtual void *extract(const char *, int &) {return nullptr;} + virtual int modify_param(int, char **) { return 0; } + virtual void *extract(const char *, int &) { return nullptr; } - virtual double memory_usage() {return 0.0;} + virtual double memory_usage() { return 0.0; } protected: - int instance_me; // which Fix class instantiation I am + int instance_me; // which Fix class instantiation I am int evflag; - int eflag_either,eflag_global,eflag_atom; - int vflag_either,vflag_global,vflag_atom; - int maxeatom,maxvatom; + int eflag_either, eflag_global, eflag_atom; + int vflag_either, vflag_global, vflag_atom; + int maxeatom, maxvatom; - int copymode; // if set, do not deallocate during destruction - // required when classes are used as functors by Kokkos + int copymode; // if set, do not deallocate during destruction + // required when classes are used as functors by Kokkos int dynamic; // recount atoms for temperature computes - void ev_init(int eflag, int vflag) { - if ((eflag && thermo_energy) || (vflag && thermo_virial)) ev_setup(eflag, vflag); - else evflag = eflag_either = eflag_global = eflag_atom = - vflag_either = vflag_global = vflag_atom = 0; + void ev_init(int eflag, int vflag) + { + if ((eflag && thermo_energy) || (vflag && thermo_virial)) + ev_setup(eflag, vflag); + else + evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = + 0; } void ev_setup(int, int); void ev_tally(int, int *, double, double, double *); - void v_init(int vflag) { - if (vflag && thermo_virial) v_setup(vflag); - else evflag = vflag_either = vflag_global = vflag_atom = 0; + void v_init(int vflag) + { + if (vflag && thermo_virial) + v_setup(vflag); + else + evflag = vflag_either = vflag_global = vflag_atom = 0; } void v_setup(int); void v_tally(int, int *, double, double *); @@ -262,33 +276,33 @@ class Fix : protected Pointers { namespace FixConst { enum { - INITIAL_INTEGRATE = 1<<0, - POST_INTEGRATE = 1<<1, - PRE_EXCHANGE = 1<<2, - PRE_NEIGHBOR = 1<<3, - POST_NEIGHBOR = 1<<4, - PRE_FORCE = 1<<5, - PRE_REVERSE = 1<<6, - POST_FORCE = 1<<7, - FINAL_INTEGRATE = 1<<8, - END_OF_STEP = 1<<9, - POST_RUN = 1<<10, - INITIAL_INTEGRATE_RESPA = 1<<11, - POST_INTEGRATE_RESPA = 1<<12, - PRE_FORCE_RESPA = 1<<13, - POST_FORCE_RESPA = 1<<14, - FINAL_INTEGRATE_RESPA = 1<<15, - MIN_PRE_EXCHANGE = 1<<16, - MIN_PRE_NEIGHBOR = 1<<17, - MIN_POST_NEIGHBOR = 1<<18, - MIN_PRE_FORCE = 1<<19, - MIN_PRE_REVERSE = 1<<20, - MIN_POST_FORCE = 1<<21, - MIN_ENERGY = 1<<22 + INITIAL_INTEGRATE = 1 << 0, + POST_INTEGRATE = 1 << 1, + PRE_EXCHANGE = 1 << 2, + PRE_NEIGHBOR = 1 << 3, + POST_NEIGHBOR = 1 << 4, + PRE_FORCE = 1 << 5, + PRE_REVERSE = 1 << 6, + POST_FORCE = 1 << 7, + FINAL_INTEGRATE = 1 << 8, + END_OF_STEP = 1 << 9, + POST_RUN = 1 << 10, + INITIAL_INTEGRATE_RESPA = 1 << 11, + POST_INTEGRATE_RESPA = 1 << 12, + PRE_FORCE_RESPA = 1 << 13, + POST_FORCE_RESPA = 1 << 14, + FINAL_INTEGRATE_RESPA = 1 << 15, + MIN_PRE_EXCHANGE = 1 << 16, + MIN_PRE_NEIGHBOR = 1 << 17, + MIN_POST_NEIGHBOR = 1 << 18, + MIN_PRE_FORCE = 1 << 19, + MIN_PRE_REVERSE = 1 << 20, + MIN_POST_FORCE = 1 << 21, + MIN_ENERGY = 1 << 22 }; } -} +} // namespace LAMMPS_NS #endif diff --git a/src/fix_adapt.h b/src/fix_adapt.h index 080f8ee700..56ba91363c 100644 --- a/src/fix_adapt.h +++ b/src/fix_adapt.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class FixAdapt : public Fix { public: - int diamflag; // 1 if atom diameters will vary, for AtomVecGranular + int diamflag; // 1 if atom diameters will vary, for AtomVecGranular int chgflag; FixAdapt(class LAMMPS *, int, char **); @@ -37,31 +37,31 @@ class FixAdapt : public Fix { void setup_pre_force(int); void pre_force(int); void post_run(); - void setup_pre_force_respa(int,int); - void pre_force_respa(int,int,int); + void setup_pre_force_respa(int, int); + void pre_force_respa(int, int, int); void set_arrays(int); void write_restart(FILE *); void restart(char *); private: - int nadapt,resetflag,scaleflag,massflag; + int nadapt, resetflag, scaleflag, massflag; int anypair, anybond; int nlevels_respa; - char *id_fix_diam,*id_fix_chg; - class FixStore *fix_diam,*fix_chg; - double previous_diam_scale,previous_chg_scale; + char *id_fix_diam, *id_fix_chg; + class FixStore *fix_diam, *fix_chg; + double previous_diam_scale, previous_chg_scale; int discflag; struct Adapt { - int which,ivar; + int which, ivar; char *var; - char *pstyle,*pparam; - char *bstyle,*bparam; - int ilo,ihi,jlo,jhi; - int pdim,bdim; - double *scalar,scalar_orig; - double *vector,*vector_orig; - double **array,**array_orig; + char *pstyle, *pparam; + char *bstyle, *bparam; + int ilo, ihi, jlo, jhi; + int pdim, bdim; + double *scalar, scalar_orig; + double *vector, *vector_orig; + double **array, **array_orig; int aparam; class Pair *pair; class Bond *bond; @@ -74,7 +74,7 @@ class FixAdapt : public Fix { void restore_settings(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_addforce.h b/src/fix_addforce.h index 8c82bdc826..9f08c2381e 100644 --- a/src/fix_addforce.h +++ b/src/fix_addforce.h @@ -40,12 +40,12 @@ class FixAddForce : public Fix { double memory_usage(); private: - double xvalue,yvalue,zvalue; - int varflag,iregion; - char *xstr,*ystr,*zstr,*estr; + double xvalue, yvalue, zvalue; + int varflag, iregion; + char *xstr, *ystr, *zstr, *estr; char *idregion; - int xvar,yvar,zvar,evar,xstyle,ystyle,zstyle,estyle; - double foriginal[4],foriginal_all[4]; + int xvar, yvar, zvar, evar, xstyle, ystyle, zstyle, estyle; + double foriginal[4], foriginal_all[4]; int force_flag; int ilevel_respa; @@ -53,7 +53,7 @@ class FixAddForce : public Fix { double **sforce; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h index 2cdf66274f..b33cc8e250 100644 --- a/src/fix_ave_atom.h +++ b/src/fix_ave_atom.h @@ -41,16 +41,16 @@ class FixAveAtom : public Fix { private: int nvalues; - int nrepeat,irepeat; - bigint nvalid,nvalid_last; - int *which,*argindex,*value2index; + int nrepeat, irepeat; + bigint nvalid, nvalid_last; + int *which, *argindex, *value2index; char **ids; double **array; bigint nextvalid(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h index 07ff553a92..ceb34e2ce7 100644 --- a/src/fix_ave_chunk.h +++ b/src/fix_ave_chunk.h @@ -32,31 +32,31 @@ class FixAveChunk : public Fix { void init(); void setup(int); void end_of_step(); - double compute_array(int,int); + double compute_array(int, int); double memory_usage(); private: int nvalues; - int nrepeat,nfreq,irepeat; - int normflag,scaleflag,overwrite,biasflag,colextra; - bigint nvalid,nvalid_last; - double adof,cdof; - char *format,*format_user; - char *tstring,*sstring,*id_bias; - int *which,*argindex,*value2index; + int nrepeat, nfreq, irepeat; + int normflag, scaleflag, overwrite, biasflag, colextra; + bigint nvalid, nvalid_last; + double adof, cdof; + char *format, *format_user; + char *tstring, *sstring, *id_bias; + int *which, *argindex, *value2index; char **ids; - class Compute *tbias; // ptr to additional bias compute + class Compute *tbias; // ptr to additional bias compute FILE *fp; - int densityflag; // 1 if density/number or density/mass requested - int volflag; // SCALAR/VECTOR for density normalization by volume + int densityflag; // 1 if density/number or density/mass requested + int volflag; // SCALAR/VECTOR for density normalization by volume double chunk_volume_scalar; double *chunk_volume_vec; - int ave,nwindow; - int normcount,iwindow,window_limit; + int ave, nwindow; + int normcount, iwindow, window_limit; - int nchunk,maxchunk; + int nchunk, maxchunk; char *idchunk; class ComputeChunkAtom *cchunk; int lockforever; @@ -69,16 +69,16 @@ class FixAveChunk : public Fix { // one,many,sum vecs/arrays are used with a single Nfreq epoch // total,list vecs/arrays are used across epochs - double *count_one,*count_many,*count_sum; - double **values_one,**values_many,**values_sum; - double *count_total,**count_list; - double **values_total,***values_list; + double *count_one, *count_many, *count_sum; + double **values_one, **values_many, **values_sum; + double *count_total, **count_list; + double **values_total, ***values_list; void allocate(); bigint nextvalid(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 9b6c185ab7..3331b5070e 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -32,36 +32,36 @@ class FixAveCorrelate : public Fix { void init(); void setup(int); void end_of_step(); - double compute_array(int,int); + double compute_array(int, int); private: - int me,nvalues; - int nrepeat,nfreq; - bigint nvalid,nvalid_last; - int *which,*argindex,*value2index; + int me, nvalues; + int nrepeat, nfreq; + bigint nvalid, nvalid_last; + int *which, *argindex, *value2index; char **ids; FILE *fp; - int type,ave,startstep,overwrite; + int type, ave, startstep, overwrite; double prefactor; long filepos; - int firstindex; // index in values ring of earliest time sample - int lastindex; // index in values ring of latest time sample - int nsample; // number of time samples in values ring + int firstindex; // index in values ring of earliest time sample + int lastindex; // index in values ring of latest time sample + int nsample; // number of time samples in values ring - int npair; // number of correlation pairs to calculate + int npair; // number of correlation pairs to calculate int *count; - double **values,**corr; + double **values, **corr; - int *save_count; // saved values at Nfreq for output via compute_array() + int *save_count; // saved values at Nfreq for output via compute_array() double **save_corr; void accumulate(); bigint nextvalid(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index 647bbaff14..d50098d2c6 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -33,33 +33,33 @@ class FixAveHisto : public Fix { void setup(int); virtual void end_of_step(); double compute_vector(int); - double compute_array(int,int); + double compute_array(int, int); protected: - int me,nvalues; - int nrepeat,nfreq,irepeat; - bigint nvalid,nvalid_last; - int *which,*argindex,*value2index; + int me, nvalues; + int nrepeat, nfreq, irepeat; + bigint nvalid, nvalid_last; + int *which, *argindex, *value2index; char **ids; FILE *fp; - double lo,hi,binsize,bininv; - int kind,beyond,overwrite; + double lo, hi, binsize, bininv; + int kind, beyond, overwrite; long filepos; - double stats[4],stats_total[4],stats_all[4]; + double stats[4], stats_total[4], stats_all[4]; double **stats_list; int nbins; - double *bin,*bin_total,*bin_all; + double *bin, *bin_total, *bin_all; double **bin_list; double *coord; double *vector; int maxatom; - int ave,nwindow,startstep,mode; - char *title1,*title2,*title3; - int iwindow,window_limit; + int ave, nwindow, startstep, mode; + char *title1, *title2, *title3; + int iwindow, window_limit; void bin_one(double); void bin_vector(int, double *, int); @@ -68,7 +68,7 @@ class FixAveHisto : public Fix { bigint nextvalid(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_ave_histo_weight.h b/src/fix_ave_histo_weight.h index fb4557fd14..6fd35ab8b0 100644 --- a/src/fix_ave_histo_weight.h +++ b/src/fix_ave_histo_weight.h @@ -36,7 +36,7 @@ class FixAveHistoWeight : public FixAveHisto { void bin_atoms_weights(double *, int, double *, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index c84d8ed5bd..d8b131db3c 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -34,14 +34,14 @@ class FixAveTime : public Fix { void end_of_step(); double compute_scalar(); double compute_vector(int); - double compute_array(int,int); + double compute_array(int, int); private: - int me,nvalues; - int nrepeat,nfreq,irepeat; - bigint nvalid,nvalid_last; - int *which,*argindex,*value2index,*offcol; - int *varlen; // 1 if value is from variable-length compute + int me, nvalues; + int nrepeat, nfreq, irepeat; + bigint nvalid, nvalid_last; + int *which, *argindex, *value2index, *offcol; + int *varlen; // 1 if value is from variable-length compute char **ids; FILE *fp; int nrows; @@ -49,14 +49,14 @@ class FixAveTime : public Fix { int all_variable_length; int lockforever; - int ave,nwindow,startstep,mode; - int noff,overwrite; + int ave, nwindow, startstep, mode; + int noff, overwrite; int *offlist; - char *format,*format_user; - char *title1,*title2,*title3; + char *format, *format_user; + char *title1, *title2, *title3; long filepos; - int norm,iwindow,window_limit; + int norm, iwindow, window_limit; double *vector; double *vector_total; double **vector_list; @@ -73,7 +73,7 @@ class FixAveTime : public Fix { bigint nextvalid(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_aveforce.h b/src/fix_aveforce.h index 35f75dcb97..9749e116b6 100644 --- a/src/fix_aveforce.h +++ b/src/fix_aveforce.h @@ -38,17 +38,17 @@ class FixAveForce : public Fix { double compute_vector(int); private: - double xvalue,yvalue,zvalue; + double xvalue, yvalue, zvalue; int varflag; - char *xstr,*ystr,*zstr; + char *xstr, *ystr, *zstr; char *idregion; - int xvar,yvar,zvar,xstyle,ystyle,zstyle; + int xvar, yvar, zvar, xstyle, ystyle, zstyle; int iregion; double foriginal_all[4]; - int nlevels_respa,ilevel_respa; + int nlevels_respa, ilevel_respa; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_balance.h b/src/fix_balance.h index 26b91980c9..b72148a640 100644 --- a/src/fix_balance.h +++ b/src/fix_balance.h @@ -40,19 +40,19 @@ class FixBalance : public Fix { double memory_usage(); private: - int nevery,lbstyle,nitermax; - double thresh,stopthresh; + int nevery, lbstyle, nitermax; + double thresh, stopthresh; char bstr[4]; - int wtflag; // 1 for weighted balancing + int wtflag; // 1 for weighted balancing - double imbnow; // current imbalance factor - double imbprev; // imbalance factor before last rebalancing - double imbfinal; // imbalance factor after last rebalancing - double maxloadperproc; // max load on any processor - int itercount; // iteration count of last call to Balance - int kspace_flag; // 1 if KSpace solver defined + double imbnow; // current imbalance factor + double imbprev; // imbalance factor before last rebalancing + double imbfinal; // imbalance factor after last rebalancing + double maxloadperproc; // max load on any processor + int itercount; // iteration count of last call to Balance + int kspace_flag; // 1 if KSpace solver defined int pending; - bigint lastbalance; // last timestep balancing was attempted + bigint lastbalance; // last timestep balancing was attempted class Balance *balance; class Irregular *irregular; @@ -60,7 +60,7 @@ class FixBalance : public Fix { void rebalance(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h index c11b0e95bf..34b90f0c5a 100644 --- a/src/fix_box_relax.h +++ b/src/fix_box_relax.h @@ -45,42 +45,42 @@ class FixBoxRelax : public Fix { private: int p_flag[6]; - int pstyle,pcouple,allremap; + int pstyle, pcouple, allremap; int dimension; - double p_target[6],p_current[6]; - double vol0,xprdinit,yprdinit,zprdinit; - double vmax,pv2e,pflagsum; + double p_target[6], p_current[6]; + double vol0, xprdinit, yprdinit, zprdinit; + double vmax, pv2e, pflagsum; int kspace_flag; - int current_lifo; // LIFO stack pointer - double boxlo0[2][3]; // box bounds at start of line search + int current_lifo; // LIFO stack pointer + double boxlo0[2][3]; // box bounds at start of line search double boxhi0[2][3]; - double boxtilt0[2][3]; // xy,xz,yz tilts at start of line search - double ds[6]; // increment in scale matrix + double boxtilt0[2][3]; // xy,xz,yz tilts at start of line search + double ds[6]; // increment in scale matrix - int scaleyz; // 1 if yz scaled with lz - int scalexz; // 1 if xz scaled with lz - int scalexy; // 1 if xy scaled with ly + int scaleyz; // 1 if yz scaled with lz + int scalexz; // 1 if xz scaled with lz + int scalexy; // 1 if xy scaled with ly - double fixedpoint[3]; // Location of dilation fixed-point + double fixedpoint[3]; // Location of dilation fixed-point - char *id_temp,*id_press; - class Compute *temperature,*pressure; - int tflag,pflag; + char *id_temp, *id_press; + class Compute *temperature, *pressure; + int tflag, pflag; int nrigid; int *rfix; - double sigma[6]; // scaled target stress - double utsigma[3]; // weighting for upper-tri elements - // of modified sigma - int sigmamod_flag; // 1 if modified sigma to be used - double fdev[6]; // Deviatoric force on cell - int deviatoric_flag; // 0 if target stress tensor is hydrostatic - double h0[6]; // h_inv of reference (zero strain) box - double h0_inv[6]; // h_inv of reference (zero strain) box - int nreset_h0; // interval for resetting h0 - double p_hydro; // hydrostatic component of target stress + double sigma[6]; // scaled target stress + double utsigma[3]; // weighting for upper-tri elements + // of modified sigma + int sigmamod_flag; // 1 if modified sigma to be used + double fdev[6]; // Deviatoric force on cell + int deviatoric_flag; // 0 if target stress tensor is hydrostatic + double h0[6]; // h_inv of reference (zero strain) box + double h0_inv[6]; // h_inv of reference (zero strain) box + int nreset_h0; // interval for resetting h0 + double p_hydro; // hydrostatic component of target stress void remap(); void couple(); @@ -92,7 +92,7 @@ class FixBoxRelax : public Fix { double compute_scalar(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_controller.h b/src/fix_controller.h index f97088e18b..4ceae85148 100644 --- a/src/fix_controller.h +++ b/src/fix_controller.h @@ -35,20 +35,20 @@ class FixController : public Fix { double compute_vector(int); private: - double kp,ki,kd,alpha,tau; + double kp, ki, kd, alpha, tau; double setpoint; - int pvwhich,pvindex; - char *pvID,*cvID; + int pvwhich, pvindex; + char *pvID, *cvID; int firsttime; - double control,err,olderr,deltaerr,sumerr; + double control, err, olderr, deltaerr, sumerr; class Compute *pcompute; class Fix *pfix; - int pvar,cvar; + int pvar, cvar; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_deform.h b/src/fix_deform.h index 7e3c90dd09..b63ded1588 100644 --- a/src/fix_deform.h +++ b/src/fix_deform.h @@ -26,8 +26,8 @@ namespace LAMMPS_NS { class FixDeform : public Fix { public: - int remapflag; // whether x,v are remapped across PBC - int dimflag[6]; // which dims are deformed + int remapflag; // whether x,v are remapped across PBC + int dimflag[6]; // which dims are deformed FixDeform(class LAMMPS *, int, char **); virtual ~FixDeform(); @@ -40,38 +40,38 @@ class FixDeform : public Fix { double memory_usage(); protected: - int triclinic,scaleflag,flipflag; - int flip,flipxy,flipxz,flipyz; - double *h_rate,*h_ratelo; - int varflag; // 1 if VARIABLE option is used, 0 if not - int kspace_flag; // 1 if KSpace invoked, 0 if not - int nrigid; // number of rigid fixes - int *rfix; // indices of rigid fixes - class Irregular *irregular; // for migrating atoms after box flips + int triclinic, scaleflag, flipflag; + int flip, flipxy, flipxz, flipyz; + double *h_rate, *h_ratelo; + int varflag; // 1 if VARIABLE option is used, 0 if not + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigid; // number of rigid fixes + int *rfix; // indices of rigid fixes + class Irregular *irregular; // for migrating atoms after box flips double TWOPI; struct Set { - int style,substyle; - double flo,fhi,ftilt; - double dlo,dhi,dtilt; - double scale,vel,rate; - double amplitude,tperiod; - double lo_initial,hi_initial; - double lo_start,hi_start,lo_stop,hi_stop,lo_target,hi_target; - double tilt_initial,tilt_start,tilt_stop,tilt_target,tilt_flip; - double tilt_min,tilt_max; - double vol_initial,vol_start; - int fixed,dynamic1,dynamic2; - char *hstr,*hratestr; - int hvar,hratevar; + int style, substyle; + double flo, fhi, ftilt; + double dlo, dhi, dtilt; + double scale, vel, rate; + double amplitude, tperiod; + double lo_initial, hi_initial; + double lo_start, hi_start, lo_stop, hi_stop, lo_target, hi_target; + double tilt_initial, tilt_start, tilt_stop, tilt_target, tilt_flip; + double tilt_min, tilt_max; + double vol_initial, vol_start; + int fixed, dynamic1, dynamic2; + char *hstr, *hratestr; + int hvar, hratevar; }; Set *set; void options(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_deprecated.h b/src/fix_deprecated.h index 619211bd81..72a24b61bd 100644 --- a/src/fix_deprecated.h +++ b/src/fix_deprecated.h @@ -31,11 +31,11 @@ class FixDeprecated : public Fix { public: FixDeprecated(class LAMMPS *, int, char **); ~FixDeprecated() {} - int setmask() {return 0;} + int setmask() { return 0; } void init() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_drag.h b/src/fix_drag.h index 48cdcd66de..589dd2a41a 100644 --- a/src/fix_drag.h +++ b/src/fix_drag.h @@ -35,16 +35,16 @@ class FixDrag : public Fix { double compute_vector(int); private: - double xc,yc,zc; + double xc, yc, zc; double f_mag; - int xflag,yflag,zflag; + int xflag, yflag, zflag; double delta; int ilevel_respa; - double ftotal[3],ftotal_all[3]; + double ftotal[3], ftotal_all[3]; int force_flag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_dt_reset.h b/src/fix_dt_reset.h index 5dafd21515..5ffbbc2008 100644 --- a/src/fix_dt_reset.h +++ b/src/fix_dt_reset.h @@ -36,14 +36,14 @@ class FixDtReset : public Fix { private: bigint laststep; - int minbound,maxbound; - double tmin,tmax,xmax,emax; - double ftm2v,mvv2e; - double dt,t_laststep; + int minbound, maxbound; + double tmin, tmax, xmax, emax; + double ftm2v, mvv2e; + double dt, t_laststep; int respaflag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_dummy.h b/src/fix_dummy.h index 66a38b60ce..5c04135f30 100644 --- a/src/fix_dummy.h +++ b/src/fix_dummy.h @@ -31,13 +31,13 @@ class FixDummy : public Fix { int setmask(); protected: - int initial_integrate_flag,final_integrate_flag; - int pre_exchange_flag,pre_neighbor_flag; - int pre_force_flag,post_force_flag; + int initial_integrate_flag, final_integrate_flag; + int pre_exchange_flag, pre_neighbor_flag; + int pre_force_flag, post_force_flag; int end_of_step_flag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h index be2a1540e2..9625bdcd60 100644 --- a/src/fix_enforce2d.h +++ b/src/fix_enforce2d.h @@ -41,7 +41,7 @@ class FixEnforce2D : public Fix { class Fix **flist; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_external.h b/src/fix_external.h index 59fb2c975d..65d3512bc3 100644 --- a/src/fix_external.h +++ b/src/fix_external.h @@ -46,7 +46,7 @@ class FixExternal : public Fix { void set_energy_peratom(double *); void set_virial_peratom(double **); void set_vector_length(int); - void set_vector(int,double); + void set_vector(int, double); double memory_usage(); void grow_arrays(int); @@ -58,14 +58,14 @@ class FixExternal : public Fix { void set_callback(FnPtr, void *); private: - int mode,ncall,napply,eflag_caller; + int mode, ncall, napply, eflag_caller; FnPtr callback; void *ptr_caller; double user_energy; double *caller_vector; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_gravity.h b/src/fix_gravity.h index 75b5cfaa07..efa88e917c 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -39,28 +39,28 @@ class FixGravity : public Fix { void *extract(const char *, int &); protected: - int style,disable; + int style, disable; double magnitude; - double vert,phi,theta; - double xdir,ydir,zdir; - double xgrav,ygrav,zgrav,xacc,yacc,zacc; + double vert, phi, theta; + double xdir, ydir, zdir; + double xgrav, ygrav, zgrav, xacc, yacc, zacc; double degree2rad; int ilevel_respa; int time_origin; double gvec[3]; int eflag; - double egrav,egrav_all; + double egrav, egrav_all; int varflag; - int mstyle,vstyle,pstyle,tstyle,xstyle,ystyle,zstyle; - int mvar,vvar,pvar,tvar,xvar,yvar,zvar; - char *mstr,*vstr,*pstr,*tstr,*xstr,*ystr,*zstr; + int mstyle, vstyle, pstyle, tstyle, xstyle, ystyle, zstyle; + int mvar, vvar, pvar, tvar, xvar, yvar, zvar; + char *mstr, *vstr, *pstr, *tstr, *xstr, *ystr, *zstr; void set_acceleration(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_group.h b/src/fix_group.h index a1f200934f..bf64422d4c 100644 --- a/src/fix_group.h +++ b/src/fix_group.h @@ -32,14 +32,14 @@ class FixGroup : public Fix { void init(); void setup(int); void post_integrate(); - void post_integrate_respa(int,int); - void *extract(const char *,int &); + void post_integrate_respa(int, int); + void *extract(const char *, int &); private: - int gbit,gbitinverse; - int regionflag,varflag,propflag,typeflag; - int iregion,ivar,iprop; - char *idregion,*idvar,*idprop; + int gbit, gbitinverse; + int regionflag, varflag, propflag, typeflag; + int iregion, ivar, iprop; + char *idregion, *idvar, *idprop; class Region *region; int nlevels_respa; @@ -47,7 +47,7 @@ class FixGroup : public Fix { void set_group(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_halt.h b/src/fix_halt.h index 6973339844..d798cb642a 100644 --- a/src/fix_halt.h +++ b/src/fix_halt.h @@ -35,9 +35,9 @@ class FixHalt : public Fix { void post_run(); private: - int attribute,operation,eflag,msgflag,ivar; - bigint nextstep,thisstep; - double value,tratio; + int attribute, operation, eflag, msgflag, ivar; + bigint nextstep, thisstep; + double value, tratio; char *idvar; char *dlimit_path; @@ -46,7 +46,7 @@ class FixHalt : public Fix { double diskfree(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_heat.h b/src/fix_heat.h index 5a80a69523..65876786bf 100644 --- a/src/fix_heat.h +++ b/src/fix_heat.h @@ -41,14 +41,14 @@ class FixHeat : public Fix { double scale; char *idregion; char *hstr; - int hstyle,hvar; + int hstyle, hvar; int maxatom; double *vheat; double *vscale; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_indent.h b/src/fix_indent.h index 1b4b0426d4..3c7cb13adf 100644 --- a/src/fix_indent.h +++ b/src/fix_indent.h @@ -39,20 +39,20 @@ class FixIndent : public Fix { double compute_vector(int); private: - int istyle,scaleflag,side; - double k,k3; - char *xstr,*ystr,*zstr,*rstr,*pstr; - int xvar,yvar,zvar,rvar,pvar; - double xvalue,yvalue,zvalue,rvalue,pvalue; - int indenter_flag,planeside; - double indenter[4],indenter_all[4]; - int cdim,varflag; + int istyle, scaleflag, side; + double k, k3; + char *xstr, *ystr, *zstr, *rstr, *pstr; + int xvar, yvar, zvar, rvar, pvar; + double xvalue, yvalue, zvalue, rvalue, pvalue; + int indenter_flag, planeside; + double indenter[4], indenter_all[4]; + int cdim, varflag; int ilevel_respa; void options(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_langevin.h b/src/fix_langevin.h index a1bd7aca18..6c18737dc3 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -47,24 +47,24 @@ class FixLangevin : public Fix { int unpack_exchange(int, double *); protected: - int gjfflag,nvalues,osflag,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag, nvalues, osflag, oflag, tallyflag, zeroflag, tbiasflag; int flangevin_allocated; double ascale; - double t_start,t_stop,t_period,t_target; - double *gfactor1,*gfactor2,*ratio; - double energy,energy_onestep; + double t_start, t_stop, t_period, t_target; + double *gfactor1, *gfactor2, *ratio; + double energy, energy_onestep; double tsqrt; - int tstyle,tvar; - double gjfa, gjfsib; //gjf a and gjf sqrt inverse b + int tstyle, tvar; + double gjfa, gjfsib; //gjf a and gjf sqrt inverse b char *tstr; class AtomVecEllipsoid *avec; - int maxatom1,maxatom2; + int maxatom1, maxatom2; double **flangevin; double *tforce; double **franprev; - double **lv; //half step velocity + double **lv; //half step velocity char *id_temp; class Compute *temperature; @@ -73,8 +73,7 @@ class FixLangevin : public Fix { class RanMars *random; int seed; - template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, - int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > + template void post_force_templated(); void omega_thermostat(); @@ -82,7 +81,7 @@ class FixLangevin : public Fix { void compute_target(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_lineforce.h b/src/fix_lineforce.h index 4cfcc94e53..9cff8c0575 100644 --- a/src/fix_lineforce.h +++ b/src/fix_lineforce.h @@ -35,10 +35,10 @@ class FixLineForce : public Fix { void min_post_force(int); private: - double xdir,ydir,zdir; + double xdir, ydir, zdir; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_minimize.h b/src/fix_minimize.h index c71b871d19..2a796e0de7 100644 --- a/src/fix_minimize.h +++ b/src/fix_minimize.h @@ -48,12 +48,12 @@ class FixMinimize : public Fix { int nvector; int *peratom; double **vectors; - double boxlo[3],boxhi[3]; + double boxlo[3], boxhi[3]; void box_swap(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_momentum.h b/src/fix_momentum.h index 24330366c3..1e5ea8f160 100644 --- a/src/fix_momentum.h +++ b/src/fix_momentum.h @@ -32,12 +32,12 @@ class FixMomentum : public Fix { void end_of_step(); protected: - int linear,angular,rescale; - int xflag,yflag,zflag; + int linear, angular, rescale; + int xflag, yflag, zflag; double masstotal; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_move.h b/src/fix_move.h index 32dc4d1168..d346bc8fc6 100644 --- a/src/fix_move.h +++ b/src/fix_move.h @@ -51,27 +51,27 @@ class FixMove : public Fix { void reset_dt(); private: - char *xvarstr,*yvarstr,*zvarstr,*vxvarstr,*vyvarstr,*vzvarstr; + char *xvarstr, *yvarstr, *zvarstr, *vxvarstr, *vyvarstr, *vzvarstr; int mstyle; - int vxflag,vyflag,vzflag,axflag,ayflag,azflag; - double vx,vy,vz,ax,ay,az; - double period,omega_rotate; - double point[3],axis[3],runit[3]; - double dt,dtv,dtf; - int xvar,yvar,zvar,vxvar,vyvar,vzvar; - int xvarstyle,yvarstyle,zvarstyle,vxvarstyle,vyvarstyle,vzvarstyle; - int extra_flag,omega_flag,angmom_flag; - int radius_flag,ellipsoid_flag,line_flag,tri_flag,body_flag; - int theta_flag,quat_flag; - int nlevels_respa,nrestart; + int vxflag, vyflag, vzflag, axflag, ayflag, azflag; + double vx, vy, vz, ax, ay, az; + double period, omega_rotate; + double point[3], axis[3], runit[3]; + double dt, dtv, dtf; + int xvar, yvar, zvar, vxvar, vyvar, vzvar; + int xvarstyle, yvarstyle, zvarstyle, vxvarstyle, vyvarstyle, vzvarstyle; + int extra_flag, omega_flag, angmom_flag; + int radius_flag, ellipsoid_flag, line_flag, tri_flag, body_flag; + int theta_flag, quat_flag; + int nlevels_respa, nrestart; int time_origin; - double **xoriginal; // original coords of atoms - double *toriginal; // original theta of atoms - double **qoriginal; // original quat of atoms - int displaceflag,velocityflag; + double **xoriginal; // original coords of atoms + double *toriginal; // original theta of atoms + double **qoriginal; // original quat of atoms + int displaceflag, velocityflag; int maxatom; - double **displace,**velocity; + double **displace, **velocity; class AtomVecEllipsoid *avec_ellipsoid; class AtomVecLine *avec_line; @@ -79,7 +79,7 @@ class FixMove : public Fix { class AtomVecBody *avec_body; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h index 5fe714bb49..2d26d26a19 100644 --- a/src/fix_neigh_history.h +++ b/src/fix_neigh_history.h @@ -26,11 +26,11 @@ namespace LAMMPS_NS { class FixNeighHistory : public Fix { public: - int nlocal_neigh; // nlocal at last time neigh list was built - int nall_neigh; // ditto for nlocal+nghost - int **firstflag; // ptr to each atom's neighbor flsg - double **firstvalue; // ptr to each atom's values - class Pair *pair; // ptr to pair style that uses neighbor history + int nlocal_neigh; // nlocal at last time neigh list was built + int nall_neigh; // ditto for nlocal+nghost + int **firstflag; // ptr to each atom's neighbor flsg + double **firstvalue; // ptr to each atom's values + class Pair *pair; // ptr to pair style that uses neighbor history FixNeighHistory(class LAMMPS *, int, char **); ~FixNeighHistory(); @@ -60,44 +60,42 @@ class FixNeighHistory : public Fix { int maxsize_restart(); protected: - int newton_pair; // same as force setting - int dnum,dnumbytes; // dnum = # of values per neighbor - int onesided; // 1 for line/tri history, else 0 + int newton_pair; // same as force setting + int dnum, dnumbytes; // dnum = # of values per neighbor + int onesided; // 1 for line/tri history, else 0 - int maxatom; // max size of firstflag and firstvalue - int commflag; // mode of reverse comm to get ghost info + int maxatom; // max size of firstflag and firstvalue + int commflag; // mode of reverse comm to get ghost info double *zeroes; // per-atom data structures // partners = flagged neighbors of an atom - int *npartner; // # of partners of each atom - tagint **partner; // global atom IDs for the partners - double **valuepartner; // values for the partners - int maxpartner; // max # of partners for any of my atoms + int *npartner; // # of partners of each atom + tagint **partner; // global atom IDs for the partners + double **valuepartner; // values for the partners + int maxpartner; // max # of partners for any of my atoms // per-atom data structs pointed to by partner & valuepartner - int pgsize,oneatom; // copy of settings in Neighbor - MyPage *ipage_atom; // pages of partner atom IDs - MyPage *dpage_atom; // pages of partner values + int pgsize, oneatom; // copy of settings in Neighbor + MyPage *ipage_atom; // pages of partner atom IDs + MyPage *dpage_atom; // pages of partner values // per-neighbor data structs pointed to by firstflag & firstvalue - MyPage *ipage_neigh; // pages of local atom indices - MyPage *dpage_neigh; // pages of partner values + MyPage *ipage_neigh; // pages of local atom indices + MyPage *dpage_neigh; // pages of partner values virtual void pre_exchange_onesided(); virtual void pre_exchange_newton(); virtual void pre_exchange_no_newton(); void allocate_pages(); - inline int sbmask(int j) const { - return j >> SBBITS & 3; - } + inline int sbmask(int j) const { return j >> SBBITS & 3; } }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_nh.h b/src/fix_nh.h index f784afefd8..da7c25b357 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -14,7 +14,7 @@ #ifndef LMP_FIX_NH_H #define LMP_FIX_NH_H -#include "fix.h" // IWYU pragma: export +#include "fix.h" // IWYU pragma: export namespace LAMMPS_NS { @@ -33,104 +33,104 @@ class FixNH : public Fix { double compute_scalar(); virtual double compute_vector(int); void write_restart(FILE *); - virtual int pack_restart_data(double *); // pack restart data + virtual int pack_restart_data(double *); // pack restart data virtual void restart(char *); int modify_param(int, char **); void reset_target(double); void reset_dt(); - virtual void *extract(const char*,int &); + virtual void *extract(const char *, int &); double memory_usage(); protected: - int dimension,which; - double dtv,dtf,dthalf,dt4,dt8,dto; - double boltz,nktv2p,tdof; - double vol0; // reference volume - double t0; // reference temperature - // used for barostat mass - double t_start,t_stop; - double t_current,t_target,ke_target; + int dimension, which; + double dtv, dtf, dthalf, dt4, dt8, dto; + double boltz, nktv2p, tdof; + double vol0; // reference volume + double t0; // reference temperature + // used for barostat mass + double t_start, t_stop; + double t_current, t_target, ke_target; double t_freq; - int tstat_flag; // 1 if control T - int pstat_flag; // 1 if control P + int tstat_flag; // 1 if control T + int pstat_flag; // 1 if control P - int pstyle,pcouple,allremap; - int p_flag[6]; // 1 if control P on this dim, 0 if not - double p_start[6],p_stop[6]; - double p_freq[6],p_target[6]; - double omega[6],omega_dot[6]; + int pstyle, pcouple, allremap; + int p_flag[6]; // 1 if control P on this dim, 0 if not + double p_start[6], p_stop[6]; + double p_freq[6], p_target[6]; + double omega[6], omega_dot[6]; double omega_mass[6]; double p_current[6]; - double drag,tdrag_factor; // drag factor on particle thermostat - double pdrag_factor; // drag factor on barostat - int kspace_flag; // 1 if KSpace invoked, 0 if not - int nrigid; // number of rigid fixes - int dilate_group_bit; // mask for dilation group - int *rfix; // indices of rigid fixes - char *id_dilate; // group name to dilate - class Irregular *irregular; // for migrating atoms after box flips + double drag, tdrag_factor; // drag factor on particle thermostat + double pdrag_factor; // drag factor on barostat + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigid; // number of rigid fixes + int dilate_group_bit; // mask for dilation group + int *rfix; // indices of rigid fixes + char *id_dilate; // group name to dilate + class Irregular *irregular; // for migrating atoms after box flips - double p_temp; // target temperature for barostat + double p_temp; // target temperature for barostat int p_temp_flag; int nlevels_respa; double *step_respa; - char *id_temp,*id_press; - class Compute *temperature,*pressure; - int tcomputeflag,pcomputeflag; // 1 = compute was created by fix - // 0 = created externally + char *id_temp, *id_press; + class Compute *temperature, *pressure; + int tcomputeflag, pcomputeflag; // 1 = compute was created by fix + // 0 = created externally - double *eta,*eta_dot; // chain thermostat for particles + double *eta, *eta_dot; // chain thermostat for particles double *eta_dotdot; double *eta_mass; - int mtchain; // length of chain - int mtchain_default_flag; // 1 = mtchain is default + int mtchain; // length of chain + int mtchain_default_flag; // 1 = mtchain is default - double *etap; // chain thermostat for barostat + double *etap; // chain thermostat for barostat double *etap_dot; double *etap_dotdot; double *etap_mass; - int mpchain; // length of chain + int mpchain; // length of chain - int mtk_flag; // 0 if using Hoover barostat - int pdim; // number of barostatted dims - double p_freq_max; // maximum barostat frequency + int mtk_flag; // 0 if using Hoover barostat + int pdim; // number of barostatted dims + double p_freq_max; // maximum barostat frequency - double p_hydro; // hydrostatic target pressure + double p_hydro; // hydrostatic target pressure - int nc_tchain,nc_pchain; + int nc_tchain, nc_pchain; double factor_eta; - double sigma[6]; // scaled target stress - double fdev[6]; // deviatoric force on barostat - int deviatoric_flag; // 0 if target stress tensor is hydrostatic - double h0_inv[6]; // h_inv of reference (zero strain) box - int nreset_h0; // interval for resetting h0 + double sigma[6]; // scaled target stress + double fdev[6]; // deviatoric force on barostat + int deviatoric_flag; // 0 if target stress tensor is hydrostatic + double h0_inv[6]; // h_inv of reference (zero strain) box + int nreset_h0; // interval for resetting h0 - double mtk_term1,mtk_term2; // Martyna-Tobias-Klein corrections + double mtk_term1, mtk_term2; // Martyna-Tobias-Klein corrections - int eta_mass_flag; // 1 if eta_mass updated, 0 if not. - int omega_mass_flag; // 1 if omega_mass updated, 0 if not. - int etap_mass_flag; // 1 if etap_mass updated, 0 if not. - int dipole_flag; // 1 if dipole is updated, 0 if not. - int dlm_flag; // 1 if using the DLM rotational integrator, 0 if not + int eta_mass_flag; // 1 if eta_mass updated, 0 if not. + int omega_mass_flag; // 1 if omega_mass updated, 0 if not. + int etap_mass_flag; // 1 if etap_mass updated, 0 if not. + int dipole_flag; // 1 if dipole is updated, 0 if not. + int dlm_flag; // 1 if using the DLM rotational integrator, 0 if not - int scaleyz; // 1 if yz scaled with lz - int scalexz; // 1 if xz scaled with lz - int scalexy; // 1 if xy scaled with ly - int flipflag; // 1 if box flips are invoked as needed + int scaleyz; // 1 if yz scaled with lz + int scalexz; // 1 if xz scaled with lz + int scalexy; // 1 if xy scaled with ly + int flipflag; // 1 if box flips are invoked as needed - int pre_exchange_flag; // set if pre_exchange needed for box flips + int pre_exchange_flag; // set if pre_exchange needed for box flips - double fixedpoint[3]; // location of dilation fixed-point + double fixedpoint[3]; // location of dilation fixed-point void couple(); virtual void remap(); void nhc_temp_integrate(); void nhc_press_integrate(); - virtual void nve_x(); // may be overwritten by child classes + virtual void nve_x(); // may be overwritten by child classes virtual void nve_v(); virtual void nh_v_press(); virtual void nh_v_temp(); @@ -144,7 +144,7 @@ class FixNH : public Fix { void nh_omega_dot(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/fix_nh_sphere.h b/src/fix_nh_sphere.h index a4710f2691..0aa5d7fd9f 100644 --- a/src/fix_nh_sphere.h +++ b/src/fix_nh_sphere.h @@ -32,7 +32,7 @@ class FixNHSphere : public FixNH { void nh_v_temp(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/fix_nph.h b/src/fix_nph.h index a5affbf850..0ef84a6a2f 100644 --- a/src/fix_nph.h +++ b/src/fix_nph.h @@ -30,7 +30,7 @@ class FixNPH : public FixNH { ~FixNPH() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_nph_sphere.h b/src/fix_nph_sphere.h index 333efb5f70..bccdf4a209 100644 --- a/src/fix_nph_sphere.h +++ b/src/fix_nph_sphere.h @@ -30,7 +30,7 @@ class FixNPHSphere : public FixNHSphere { ~FixNPHSphere() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_npt.h b/src/fix_npt.h index 0c656c3c2b..5e647363e2 100644 --- a/src/fix_npt.h +++ b/src/fix_npt.h @@ -30,7 +30,7 @@ class FixNPT : public FixNH { ~FixNPT() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_npt_sphere.h b/src/fix_npt_sphere.h index 73ce35a7c1..7a3c052e08 100644 --- a/src/fix_npt_sphere.h +++ b/src/fix_npt_sphere.h @@ -30,7 +30,7 @@ class FixNPTSphere : public FixNHSphere { ~FixNPTSphere() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index 9641ce4946..2297331a31 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -37,20 +37,20 @@ class FixNumDiff : public Fix { void min_post_force(int); double memory_usage(); -private: + private: double delta; int maxatom; int ilevel_respa; - int pair_compute_flag; // 0 if pair->compute is skipped - int kspace_compute_flag; // 0 if kspace->compute is skipped + int pair_compute_flag; // 0 if pair->compute is skipped + int kspace_compute_flag; // 0 if kspace->compute is skipped char *id_pe; class Compute *pe; - double **numdiff_forces; // finite diff forces - double **temp_x; // original coords - double **temp_f; // original forces + double **numdiff_forces; // finite diff forces + double **temp_x; // original coords + double **temp_f; // original forces void calculate_forces(); void displace_atoms(int, int, int); @@ -60,7 +60,7 @@ private: void reallocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_nve.h b/src/fix_nve.h index 21ff64410f..6a4e3b1ce4 100644 --- a/src/fix_nve.h +++ b/src/fix_nve.h @@ -37,12 +37,12 @@ class FixNVE : public Fix { virtual void reset_dt(); protected: - double dtv,dtf; + double dtv, dtf; double *step_respa; int mass_require; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index a31ff496e3..0fcd02c14e 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -37,13 +37,13 @@ class FixNVELimit : public Fix { double compute_scalar(); private: - double dtv,dtf; + double dtv, dtf; double *step_respa; int ncount; - double xlimit,vlimitsq; + double xlimit, vlimitsq; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_nve_noforce.h b/src/fix_nve_noforce.h index b3ee02a489..75fbb3446c 100644 --- a/src/fix_nve_noforce.h +++ b/src/fix_nve_noforce.h @@ -38,7 +38,7 @@ class FixNVENoforce : public Fix { double *step_respa; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_nve_sphere.h b/src/fix_nve_sphere.h index 98d5514cd0..b197f6d1fc 100644 --- a/src/fix_nve_sphere.h +++ b/src/fix_nve_sphere.h @@ -38,7 +38,7 @@ class FixNVESphere : public FixNVE { int dlm; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_nvt.h b/src/fix_nvt.h index f0e1f1ca86..2a13037b15 100644 --- a/src/fix_nvt.h +++ b/src/fix_nvt.h @@ -30,7 +30,7 @@ class FixNVT : public FixNH { ~FixNVT() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_nvt_sllod.h b/src/fix_nvt_sllod.h index 0a6e2dfabb..dbd15458ca 100644 --- a/src/fix_nvt_sllod.h +++ b/src/fix_nvt_sllod.h @@ -36,7 +36,7 @@ class FixNVTSllod : public FixNH { void nh_v_temp(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_nvt_sphere.h b/src/fix_nvt_sphere.h index 443df59a6d..ed21d3e7f5 100644 --- a/src/fix_nvt_sphere.h +++ b/src/fix_nvt_sphere.h @@ -30,7 +30,7 @@ class FixNVTSphere : public FixNHSphere { ~FixNVTSphere() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_planeforce.h b/src/fix_planeforce.h index e27dbf1324..2672a23fe3 100644 --- a/src/fix_planeforce.h +++ b/src/fix_planeforce.h @@ -35,10 +35,10 @@ class FixPlaneForce : public Fix { void min_post_force(int); private: - double xdir,ydir,zdir; + double xdir, ydir, zdir; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_press_berendsen.h b/src/fix_press_berendsen.h index 9e3ea82e73..e2b8467f2e 100644 --- a/src/fix_press_berendsen.h +++ b/src/fix_press_berendsen.h @@ -35,28 +35,28 @@ class FixPressBerendsen : public Fix { int modify_param(int, char **); protected: - int dimension,which; + int dimension, which; double bulkmodulus; - int pstyle,pcouple,allremap; - int p_flag[3]; // 1 if control P on this dim, 0 if not - double p_start[3],p_stop[3]; - double p_period[3],p_target[3]; - double p_current[3],dilation[3]; + int pstyle, pcouple, allremap; + int p_flag[3]; // 1 if control P on this dim, 0 if not + double p_start[3], p_stop[3]; + double p_period[3], p_target[3]; + double p_current[3], dilation[3]; double factor[3]; - int kspace_flag; // 1 if KSpace invoked, 0 if not - int nrigid; // number of rigid fixes - int *rfix; // indices of rigid fixes + int kspace_flag; // 1 if KSpace invoked, 0 if not + int nrigid; // number of rigid fixes + int *rfix; // indices of rigid fixes - char *id_temp,*id_press; - class Compute *temperature,*pressure; - int tflag,pflag; + char *id_temp, *id_press; + class Compute *temperature, *pressure; + int tflag, pflag; void couple(); void remap(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_print.h b/src/fix_print.h index dc83d3de11..d900c2ae0a 100644 --- a/src/fix_print.h +++ b/src/fix_print.h @@ -34,16 +34,16 @@ class FixPrint : public Fix { void end_of_step(); private: - int me,screenflag; + int me, screenflag; FILE *fp; - char *text,*copy,*work; - int maxcopy,maxwork; + char *text, *copy, *work; + int maxcopy, maxwork; char *var_print; int ivar_print; bigint next_print; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index 15f96c1407..6884c548dc 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -51,15 +51,15 @@ class FixPropertyAtom : public Fix { double memory_usage(); protected: - int nvalue,border; - int molecule_flag,q_flag,rmass_flag; - int *style,*index; + int nvalue, border; + int molecule_flag, q_flag, rmass_flag; + int *style, *index; char *astyle; - int nmax_old; // length of peratom arrays the last time they grew + int nmax_old; // length of peratom arrays the last time they grew }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_read_restart.h b/src/fix_read_restart.h index acafd88800..17fce1ed26 100644 --- a/src/fix_read_restart.h +++ b/src/fix_read_restart.h @@ -40,10 +40,10 @@ class FixReadRestart : public Fix { int unpack_exchange(int, double *); private: - int nextra; // max number of extra values for any atom + int nextra; // max number of extra values for any atom }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_recenter.h b/src/fix_recenter.h index 4bac4b7757..1aedb8e7fc 100644 --- a/src/fix_recenter.h +++ b/src/fix_recenter.h @@ -35,14 +35,14 @@ class FixRecenter : public Fix { double compute_vector(int); private: - int group2bit,scaleflag; - int xflag,yflag,zflag; - int xinitflag,yinitflag,zinitflag; + int group2bit, scaleflag; + int xflag, yflag, zflag; + int xinitflag, yinitflag, zinitflag; int nlevels_respa; - double xcom,ycom,zcom,xinit,yinit,zinit,masstotal,distance,shift[3]; + double xcom, ycom, zcom, xinit, yinit, zinit, masstotal, distance, shift[3]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_respa.h b/src/fix_respa.h index fb7514c2b7..5c6a3087bf 100644 --- a/src/fix_respa.h +++ b/src/fix_respa.h @@ -43,12 +43,12 @@ class FixRespa : public Fix { private: int nlevels; - int store_torque; // 1 if torques should be stored in addition to forces - double ***f_level; // force at each rRESPA level - double ***t_level; // torque at each rRESPA level + int store_torque; // 1 if torques should be stored in addition to forces + double ***f_level; // force at each rRESPA level + double ***t_level; // torque at each rRESPA level }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_restrain.h b/src/fix_restrain.h index a6d2cf7627..c8c09e2df4 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -40,17 +40,17 @@ class FixRestrain : public Fix { private: int ilevel_respa; - int nrestrain,maxrestrain; + int nrestrain, maxrestrain; int *rstyle; int *mult; tagint **ids; - double *kstart,*kstop,*deqstart,*deqstop,*target; - double *cos_target,*sin_target; - double energy,energy_all; - double ebond,ebond_all; - double elbound,elbound_all; - double eangle,eangle_all; - double edihed,edihed_all; + double *kstart, *kstop, *deqstart, *deqstop, *target; + double *cos_target, *sin_target; + double energy, energy_all; + double ebond, ebond_all; + double elbound, elbound_all; + double eangle, eangle_all; + double edihed, edihed_all; void restrain_bond(int); void restrain_lbound(int); @@ -58,7 +58,7 @@ class FixRestrain : public Fix { void restrain_dihedral(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_setforce.h b/src/fix_setforce.h index ecbd130595..dee3adeff5 100644 --- a/src/fix_setforce.h +++ b/src/fix_setforce.h @@ -40,20 +40,20 @@ class FixSetForce : public Fix { double memory_usage(); protected: - double xvalue,yvalue,zvalue; - int varflag,iregion; - char *xstr,*ystr,*zstr; + double xvalue, yvalue, zvalue; + int varflag, iregion; + char *xstr, *ystr, *zstr; char *idregion; - int xvar,yvar,zvar,xstyle,ystyle,zstyle; - double foriginal[3],foriginal_all[3],foriginal_saved[3]; + int xvar, yvar, zvar, xstyle, ystyle, zstyle; + double foriginal[3], foriginal_all[3], foriginal_saved[3]; int force_flag; - int nlevels_respa,ilevel_respa; + int nlevels_respa, ilevel_respa; int maxatom; double **sforce; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_spring.h b/src/fix_spring.h index bb546ef9bd..b8c9215b56 100644 --- a/src/fix_spring.h +++ b/src/fix_spring.h @@ -39,21 +39,21 @@ class FixSpring : public Fix { double compute_vector(int); private: - double xc,yc,zc,r0; + double xc, yc, zc, r0; double k_spring; - int xflag,yflag,zflag; + int xflag, yflag, zflag; int styleflag; char *group2; - int igroup2,group2bit; - double masstotal,masstotal2; + int igroup2, group2bit; + double masstotal, masstotal2; int ilevel_respa; - double espring,ftotal[4]; + double espring, ftotal[4]; void spring_tether(); void spring_couple(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_spring_chunk.h b/src/fix_spring_chunk.h index 554c9c59e4..7b60f4a4f6 100644 --- a/src/fix_spring_chunk.h +++ b/src/fix_spring_chunk.h @@ -43,16 +43,16 @@ class FixSpringChunk : public Fix { int ilevel_respa; double k_spring; double esprings; - char *idchunk,*idcom; + char *idchunk, *idcom; int nchunk; - double **com0,**fcom; + double **com0, **fcom; class ComputeChunkAtom *cchunk; class ComputeCOMChunk *ccom; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_spring_rg.h b/src/fix_spring_rg.h index 6e6d72cac7..4c4a8e4c86 100644 --- a/src/fix_spring_rg.h +++ b/src/fix_spring_rg.h @@ -37,11 +37,11 @@ class FixSpringRG : public Fix { double compute_scalar(); private: - int ilevel_respa,rg0_flag; - double rg0,k,masstotal; + int ilevel_respa, rg0_flag; + double rg0, k, masstotal; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_spring_self.h b/src/fix_spring_self.h index 2201679491..615cfcc010 100644 --- a/src/fix_spring_self.h +++ b/src/fix_spring_self.h @@ -48,13 +48,13 @@ class FixSpringSelf : public Fix { int maxsize_restart(); private: - double k,espring; - double **xoriginal; // original coords of atoms + double k, espring; + double **xoriginal; // original coords of atoms int xflag, yflag, zflag; int ilevel_respa; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_store.h b/src/fix_store.h index 0a80548c2c..b96c8aeb79 100644 --- a/src/fix_store.h +++ b/src/fix_store.h @@ -26,10 +26,10 @@ namespace LAMMPS_NS { class FixStore : public Fix { public: - int nrow,ncol; // size of global data array - int nvalues; // number of per-atom values - double *vstore; // vector storage for GLOBAL or PERATOM - double **astore; // array storage for GLOBAL or PERATOM + int nrow, ncol; // size of global data array + int nvalues; // number of per-atom values + double *vstore; // vector storage for GLOBAL or PERATOM + double **astore; // array storage for GLOBAL or PERATOM int disable; // 1 if operations (except grow) are currently disabled FixStore(class LAMMPS *, int, char **); @@ -52,13 +52,13 @@ class FixStore : public Fix { double memory_usage(); private: - int flavor; // GLOBAL or PERATOM - int vecflag; // 1 if ncol=1 or nvalues=1 + int flavor; // GLOBAL or PERATOM + int vecflag; // 1 if ncol=1 or nvalues=1 - double *rbuf; // restart buffer for GLOBAL vec/array + double *rbuf; // restart buffer for GLOBAL vec/array }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_store_force.h b/src/fix_store_force.h index 88a7a2666f..08f5a59235 100644 --- a/src/fix_store_force.h +++ b/src/fix_store_force.h @@ -40,10 +40,10 @@ class FixStoreForce : public Fix { private: int nlevels_respa; int nmax; - double **foriginal; // stored force on atoms + double **foriginal; // stored force on atoms }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_store_state.h b/src/fix_store_state.h index 19298cb4aa..1aebe1541a 100644 --- a/src/fix_store_state.h +++ b/src/fix_store_state.h @@ -45,19 +45,19 @@ class FixStoreState : public Fix { private: int nvalues; - int *which,*argindex,*value2index; + int *which, *argindex, *value2index; char **ids; - double **values; // archived atom properties - double *vbuf; // 1d ptr to values + double **values; // archived atom properties + double *vbuf; // 1d ptr to values int comflag; - double cm[3]; // center of mass + double cm[3]; // center of mass - int kflag,cfv_flag,firstflag; - int cfv_any; // 1 if any compute/fix/variable specified + int kflag, cfv_flag, firstflag; + int cfv_any; // 1 if any compute/fix/variable specified typedef void (FixStoreState::*FnPtrPack)(int); - FnPtrPack *pack_choice; // ptrs to pack functions + FnPtrPack *pack_choice; // ptrs to pack functions void pack_id(int); void pack_molecule(int); @@ -114,7 +114,7 @@ class FixStoreState : public Fix { void pack_tqz(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_temp_berendsen.h b/src/fix_temp_berendsen.h index 43b733314e..833474a76f 100644 --- a/src/fix_temp_berendsen.h +++ b/src/fix_temp_berendsen.h @@ -40,9 +40,9 @@ class FixTempBerendsen : public Fix { private: int which; - double t_start,t_stop,t_period,t_target; + double t_start, t_stop, t_period, t_target; double energy; - int tstyle,tvar; + int tstyle, tvar; char *tstr; char *id_temp; @@ -50,7 +50,7 @@ class FixTempBerendsen : public Fix { int tflag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_temp_csld.h b/src/fix_temp_csld.h index 396e11a277..57b04981af 100644 --- a/src/fix_temp_csld.h +++ b/src/fix_temp_csld.h @@ -39,11 +39,11 @@ class FixTempCSLD : public Fix { virtual void *extract(const char *, int &); private: - double t_start,t_stop,t_period,t_target; + double t_start, t_stop, t_period, t_target; double **vhold; double energy; - int nmax,which; - int tstyle,tvar; + int nmax, which; + int tstyle, tvar; char *tstr; char *id_temp; @@ -53,7 +53,7 @@ class FixTempCSLD : public Fix { class RanMars *random; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_temp_csvr.h b/src/fix_temp_csvr.h index 2528d4a84f..b62e74498e 100644 --- a/src/fix_temp_csvr.h +++ b/src/fix_temp_csvr.h @@ -39,10 +39,10 @@ class FixTempCSVR : public Fix { virtual void *extract(const char *, int &); private: - double t_start,t_stop,t_period,t_target; + double t_start, t_stop, t_period, t_target; double energy; - int nmax,which; - int tstyle,tvar; + int nmax, which; + int tstyle, tvar; char *tstr; char *id_temp; @@ -57,7 +57,7 @@ class FixTempCSVR : public Fix { double gamdev(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h index 12fb6448fe..56c266810d 100644 --- a/src/fix_temp_rescale.h +++ b/src/fix_temp_rescale.h @@ -40,9 +40,9 @@ class FixTempRescale : public Fix { protected: int which; - double t_start,t_stop,t_window,t_target; - double fraction,energy,efactor; - int tstyle,tvar; + double t_start, t_stop, t_window, t_target; + double fraction, energy, efactor; + int tstyle, tvar; char *tstr; char *id_temp; @@ -50,7 +50,7 @@ class FixTempRescale : public Fix { int tflag; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_tmd.h b/src/fix_tmd.h index e7977b281b..1fa020bf1f 100644 --- a/src/fix_tmd.h +++ b/src/fix_tmd.h @@ -42,20 +42,20 @@ class FixTMD : public Fix { private: int me; - int nfileevery,compressed; + int nfileevery, compressed; bigint previous_stat; FILE *fp; - double rho_start,rho_stop,rho_old,masstotal; - double dtv,dtf; + double rho_start, rho_stop, rho_old, masstotal; + double dtv, dtf; double *step_respa; - double work_lambda,work_analytical; - double **xf,**xold; + double work_lambda, work_analytical; + double **xf, **xold; void readfile(char *); void open(char *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_vector.h b/src/fix_vector.h index ae1f4696d5..035b87eeb3 100644 --- a/src/fix_vector.h +++ b/src/fix_vector.h @@ -33,22 +33,22 @@ class FixVector : public Fix { void setup(int); void end_of_step(); double compute_vector(int); - double compute_array(int,int); + double compute_array(int, int); private: int nvalues; - int *which,*argindex,*value2index; + int *which, *argindex, *value2index; char **ids; - bigint nextstep,initialstep; + bigint nextstep, initialstep; - int ncount; // # of values currently in growing vector or array - int ncountmax; // max # of values vector/array can hold + int ncount; // # of values currently in growing vector or array + int ncountmax; // max # of values vector/array can hold double *vector; double **array; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_viscous.h b/src/fix_viscous.h index 2bf9242d98..32b0bc1c9c 100644 --- a/src/fix_viscous.h +++ b/src/fix_viscous.h @@ -41,7 +41,7 @@ class FixViscous : public Fix { int ilevel_respa; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_wall.h b/src/fix_wall.h index 680fb50eb7..5a97289ff1 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -23,7 +23,7 @@ class FixWall : public Fix { int nwall; int wallwhich[6]; double coord0[6]; - int xflag; // 1 if any wall position is a variable + int xflag; // 1 if any wall position is a variable int xstyle[6]; int xindex[6]; char *xstr[6]; @@ -45,19 +45,19 @@ class FixWall : public Fix { virtual void wall_particle(int, int, double) = 0; protected: - double epsilon[6],sigma[6],alpha[6],cutoff[6]; - double ewall[7],ewall_all[7]; - double xscale,yscale,zscale; - int estyle[6],sstyle[6],astyle[6],wstyle[6]; - int eindex[6],sindex[6]; - char *estr[6],*sstr[6],*astr[6]; - int varflag; // 1 if any wall position,epsilon,sigma is a var - int eflag; // per-wall flag for energy summation + double epsilon[6], sigma[6], alpha[6], cutoff[6]; + double ewall[7], ewall_all[7]; + double xscale, yscale, zscale; + int estyle[6], sstyle[6], astyle[6], wstyle[6]; + int eindex[6], sindex[6]; + char *estr[6], *sstr[6], *astr[6]; + int varflag; // 1 if any wall position,epsilon,sigma is a var + int eflag; // per-wall flag for energy summation int ilevel_respa; int fldflag; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/fix_wall_harmonic.h b/src/fix_wall_harmonic.h index 173bf57a6a..0d8eb61aef 100644 --- a/src/fix_wall_harmonic.h +++ b/src/fix_wall_harmonic.h @@ -31,7 +31,7 @@ class FixWallHarmonic : public FixWall { void wall_particle(int, int, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_wall_lj1043.h b/src/fix_wall_lj1043.h index d3d060d5de..be1adf45f0 100644 --- a/src/fix_wall_lj1043.h +++ b/src/fix_wall_lj1043.h @@ -31,12 +31,10 @@ class FixWallLJ1043 : public FixWall { void wall_particle(int, int, double); private: - double coeff1[6],coeff2[6],coeff3[6],coeff4[6],coeff5[6],coeff6[6], - coeff7[6],offset[6]; + double coeff1[6], coeff2[6], coeff3[6], coeff4[6], coeff5[6], coeff6[6], coeff7[6], offset[6]; }; -} +} // namespace LAMMPS_NS #endif #endif - diff --git a/src/fix_wall_lj126.h b/src/fix_wall_lj126.h index 19ce87f028..fae77ea418 100644 --- a/src/fix_wall_lj126.h +++ b/src/fix_wall_lj126.h @@ -31,10 +31,10 @@ class FixWallLJ126 : public FixWall { void wall_particle(int, int, double); private: - double coeff1[6],coeff2[6],coeff3[6],coeff4[6],offset[6]; + double coeff1[6], coeff2[6], coeff3[6], coeff4[6], offset[6]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h index cba696464d..4666a6c49c 100644 --- a/src/fix_wall_lj93.h +++ b/src/fix_wall_lj93.h @@ -31,10 +31,10 @@ class FixWallLJ93 : public FixWall { virtual void wall_particle(int, int, double); protected: - double coeff1[6],coeff2[6],coeff3[6],coeff4[6],offset[6]; + double coeff1[6], coeff2[6], coeff3[6], coeff4[6], offset[6]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_wall_morse.h b/src/fix_wall_morse.h index fab19848c5..92c8f0d58f 100644 --- a/src/fix_wall_morse.h +++ b/src/fix_wall_morse.h @@ -31,10 +31,10 @@ class FixWallMorse : public FixWall { void wall_particle(int, int, double); private: - double coeff1[6],offset[6]; + double coeff1[6], offset[6]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h index 82ca69d2c6..38ee699ad6 100644 --- a/src/fix_wall_reflect.h +++ b/src/fix_wall_reflect.h @@ -26,8 +26,8 @@ namespace LAMMPS_NS { class FixWallReflect : public Fix { public: - enum{XLO=0,XHI=1,YLO=2,YHI=3,ZLO=4,ZHI=5}; - enum{NONE=0,EDGE,CONSTANT,VARIABLE}; + enum { XLO = 0, XHI = 1, YLO = 2, YHI = 3, ZLO = 4, ZHI = 5 }; + enum { NONE = 0, EDGE, CONSTANT, VARIABLE }; FixWallReflect(class LAMMPS *, int, char **); virtual ~FixWallReflect(); @@ -37,17 +37,17 @@ class FixWallReflect : public Fix { protected: int nwall; - int wallwhich[6],wallstyle[6]; + int wallwhich[6], wallstyle[6]; double coord0[6]; char *varstr[6]; int varindex[6]; int varflag; - double xscale,yscale,zscale; + double xscale, yscale, zscale; virtual void wall_particle(int m, int which, double coord); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index 45a8e2d401..85bda79805 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -39,17 +39,17 @@ class FixWallRegion : public Fix { double compute_vector(int); private: - int style,iregion; - double epsilon,sigma,cutoff; + int style, iregion; + double epsilon, sigma, cutoff; double alpha; int eflag; - double ewall[4],ewall_all[4]; + double ewall[4], ewall_all[4]; int ilevel_respa; char *idregion; - double coeff1,coeff2,coeff3,coeff4,offset; - double coeff5,coeff6,coeff7; - double eng,fwall; + double coeff1, coeff2, coeff3, coeff4, offset; + double coeff5, coeff6, coeff7; + double eng, fwall; void lj93(double); void lj126(double); @@ -59,7 +59,7 @@ class FixWallRegion : public Fix { void harmonic(double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/fmt/.clang-format b/src/fmt/.clang-format new file mode 100644 index 0000000000..9d159247d5 --- /dev/null +++ b/src/fmt/.clang-format @@ -0,0 +1,2 @@ +DisableFormat: true +SortIncludes: false diff --git a/src/force.h b/src/force.h index e2ad12be97..cd0b3bce6b 100644 --- a/src/force.h +++ b/src/force.h @@ -19,19 +19,16 @@ #include namespace LAMMPS_NS { - class Angle; - class Bond; - class Dihedral; - class Improper; - class KSpace; - class Pair; +class Angle; +class Bond; +class Dihedral; +class Improper; +class KSpace; +class Pair; -enum { - ENERGY_NONE = 0x00, - ENERGY_GLOBAL = 0x01, - ENERGY_ATOM = 0x02 -}; +enum { ENERGY_NONE = 0x00, ENERGY_GLOBAL = 0x01, ENERGY_ATOM = 0x02 }; +// clang-format off enum { VIRIAL_NONE = 0x00, VIRIAL_PAIR = 0x01, @@ -39,39 +36,36 @@ enum { VIRIAL_ATOM = 0x04, VIRIAL_CENTROID = 0x08 }; +// clang-format on -enum { - CENTROID_SAME = 0, - CENTROID_AVAIL = 1, - CENTROID_NOTAVAIL = 2 -}; +enum { CENTROID_SAME = 0, CENTROID_AVAIL = 1, CENTROID_NOTAVAIL = 2 }; class Force : protected Pointers { public: - double boltz; // Boltzmann constant (eng/degree-K) - double hplanck; // Planck's constant (energy-time) - double mvv2e; // conversion of mv^2 to energy - double ftm2v; // conversion of ft/m to velocity - double mv2d; // conversion of mass/volume to density - double nktv2p; // conversion of NkT/V to pressure - double qqr2e; // conversion of q^2/r to energy - double qe2f; // conversion of qE to force - double vxmu2f; // conversion of vx dynamic-visc to force - double xxt2kmu; // conversion of xx/t to kinematic-visc - double dielectric; // dielectric constant - double qqrd2e; // q^2/r to energy w/ dielectric constant - double e_mass; // electron mass - double hhmrr2e; // conversion of (hbar)^2/(mr^2) to energy - double mvh2r; // conversion of mv/hbar to distance - // hbar = h/(2*pi) - double angstrom; // 1 angstrom in native units - double femtosecond; // 1 femtosecond in native units - double qelectron; // 1 electron charge abs() in native units + double boltz; // Boltzmann constant (eng/degree-K) + double hplanck; // Planck's constant (energy-time) + double mvv2e; // conversion of mv^2 to energy + double ftm2v; // conversion of ft/m to velocity + double mv2d; // conversion of mass/volume to density + double nktv2p; // conversion of NkT/V to pressure + double qqr2e; // conversion of q^2/r to energy + double qe2f; // conversion of qE to force + double vxmu2f; // conversion of vx dynamic-visc to force + double xxt2kmu; // conversion of xx/t to kinematic-visc + double dielectric; // dielectric constant + double qqrd2e; // q^2/r to energy w/ dielectric constant + double e_mass; // electron mass + double hhmrr2e; // conversion of (hbar)^2/(mr^2) to energy + double mvh2r; // conversion of mv/hbar to distance + // hbar = h/(2*pi) + double angstrom; // 1 angstrom in native units + double femtosecond; // 1 femtosecond in native units + double qelectron; // 1 electron charge abs() in native units - double qqr2e_lammps_real; // different versions of this constant - double qqr2e_charmm_real; // used by new CHARMM pair styles + double qqr2e_lammps_real; // different versions of this constant + double qqr2e_charmm_real; // used by new CHARMM pair styles - int newton,newton_pair,newton_bond; // Newton's 3rd law settings + int newton, newton_pair, newton_bond; // Newton's 3rd law settings Pair *pair; char *pair_style; @@ -99,12 +93,12 @@ class Force : protected Pointers { typedef Improper *(*ImproperCreator)(LAMMPS *); typedef KSpace *(*KSpaceCreator)(LAMMPS *); - typedef std::map PairCreatorMap; - typedef std::map BondCreatorMap; - typedef std::map AngleCreatorMap; - typedef std::map DihedralCreatorMap; - typedef std::map ImproperCreatorMap; - typedef std::map KSpaceCreatorMap; + typedef std::map PairCreatorMap; + typedef std::map BondCreatorMap; + typedef std::map AngleCreatorMap; + typedef std::map DihedralCreatorMap; + typedef std::map ImproperCreatorMap; + typedef std::map KSpaceCreatorMap; PairCreatorMap *pair_map; BondCreatorMap *bond_map; @@ -113,7 +107,7 @@ class Force : protected Pointers { ImproperCreatorMap *improper_map; KSpaceCreatorMap *kspace_map; - // index [0] is not used in these arrays + // index [0] is not used in these arrays double special_lj[4]; // 1-2, 1-3, 1-4 prefactors for LJ double special_coul[4]; // 1-2, 1-3, 1-4 prefactors for Coulombics int special_angle; // 0 if defined angles are ignored @@ -129,7 +123,7 @@ class Force : protected Pointers { void create_pair(const std::string &, int); Pair *new_pair(const std::string &, int, int &); - Pair *pair_match(const std::string &, int, int nsub=0); + Pair *pair_match(const std::string &, int, int nsub = 0); char *pair_match_ptr(Pair *); void create_bond(const std::string &, int); @@ -167,7 +161,7 @@ class Force : protected Pointers { template static KSpace *kspace_creator(LAMMPS *); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/group.h b/src/group.h index 17f9b4d564..9197169a0c 100644 --- a/src/group.h +++ b/src/group.h @@ -22,52 +22,52 @@ namespace LAMMPS_NS { class Group : protected Pointers { public: - int ngroup; // # of defined groups - char **names; // name of each group - int *bitmask; // one-bit mask for each group - int *inversemask; // inverse mask for each group - int *dynamic; // 1 if dynamic, 0 if not + int ngroup; // # of defined groups + char **names; // name of each group + int *bitmask; // one-bit mask for each group + int *inversemask; // inverse mask for each group + int *dynamic; // 1 if dynamic, 0 if not Group(class LAMMPS *); ~Group(); - void assign(int, char **); // assign atoms to a group - void assign(const std::string &); // convenience function - void create(const std::string &, int *); // add flagged atoms to a group - int find(const std::string &); // lookup name in list of groups - int find_or_create(const char *); // lookup name or create new group + void assign(int, char **); // assign atoms to a group + void assign(const std::string &); // convenience function + void create(const std::string &, int *); // add flagged atoms to a group + int find(const std::string &); // lookup name in list of groups + int find_or_create(const char *); // lookup name or create new group void write_restart(FILE *); void read_restart(FILE *); - bigint count_all(); // count atoms in group all - bigint count(int); // count atoms in group - bigint count(int,int); // count atoms in group & region - double mass(int); // total mass of atoms in group - double mass(int,int); - double charge(int); // total charge of atoms in group - double charge(int,int); - void bounds(int, double *); // bounds of atoms in group + bigint count_all(); // count atoms in group all + bigint count(int); // count atoms in group + bigint count(int, int); // count atoms in group & region + double mass(int); // total mass of atoms in group + double mass(int, int); + double charge(int); // total charge of atoms in group + double charge(int, int); + void bounds(int, double *); // bounds of atoms in group void bounds(int, double *, int); - void xcm(int, double, double *); // center-of-mass coords of group + void xcm(int, double, double *); // center-of-mass coords of group void xcm(int, double, double *, int); - void vcm(int, double, double *); // center-of-mass velocity of group + void vcm(int, double, double *); // center-of-mass velocity of group void vcm(int, double, double *, int); - void fcm(int, double *); // total force on group + void fcm(int, double *); // total force on group void fcm(int, double *, int); - double ke(int); // kinetic energy of group + double ke(int); // kinetic energy of group double ke(int, int); - double gyration(int, double, double *); // radius-of-gyration of group + double gyration(int, double, double *); // radius-of-gyration of group double gyration(int, double, double *, int); void angmom(int, double *, double *); // angular momentum of group void angmom(int, double *, double *, int); void torque(int, double *, double *); // torque on group void torque(int, double *, double *, int); - void inertia(int, double *, double [3][3]); // inertia tensor - void inertia(int, double *, double [3][3], int); - void omega(double *, double [3][3], double *); // angular velocity + void inertia(int, double *, double[3][3]); // inertia tensor + void inertia(int, double *, double[3][3], int); + void omega(double *, double[3][3], double *); // angular velocity private: int me; - std::map *hash; + std::map *hash; int find_unused(); void add_molecules(int, int); @@ -78,7 +78,7 @@ class Group : protected Pointers { int molbit; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/hashlittle.h b/src/hashlittle.h index aafde922b7..95f8da2170 100644 --- a/src/hashlittle.h +++ b/src/hashlittle.h @@ -9,6 +9,6 @@ #include namespace LAMMPS_NS { - uint32_t hashlittle(const void *key, size_t length, uint32_t); +uint32_t hashlittle(const void *key, size_t length, uint32_t); } #endif diff --git a/src/image.h b/src/image.h index 5a08430fc9..eda9641bb5 100644 --- a/src/image.h +++ b/src/image.h @@ -14,25 +14,25 @@ #ifndef LMP_IMAGE_H #define LMP_IMAGE_H -#include #include "pointers.h" +#include namespace LAMMPS_NS { class Image : protected Pointers { public: - int width,height; // size of image - double theta,phi; // view image from theta,phi - double xctr,yctr,zctr; // center of image in user coords - double up[3]; // up direction in image - double zoom; // zoom factor - double persp; // perspective factor - double shiny; // shininess of objects - int ssao; // SSAO on or off - int seed; // RN seed for SSAO - double ssaoint; // strength of shading from 0 to 1 - double *boxcolor; // color to draw box outline with - int background[3]; // RGB values of background + int width, height; // size of image + double theta, phi; // view image from theta,phi + double xctr, yctr, zctr; // center of image in user coords + double up[3]; // up direction in image + double zoom; // zoom factor + double persp; // perspective factor + double shiny; // shininess of objects + int ssao; // SSAO on or off + int seed; // RN seed for SSAO + double ssaoint; // strength of shading from 0 to 1 + double *boxcolor; // color to draw box outline with + int background[3]; // RGB values of background Image(class LAMMPS *, int); ~Image(); @@ -59,23 +59,23 @@ class Image : protected Pointers { int addcolor(char *, double, double, double); double *element2color(char *); double element2diam(char *); - double *color2rgb(const char *, int index=0); + double *color2rgb(const char *, int index = 0); int default_colors(); private: - int me,nprocs; + int me, nprocs; int npixels; class ColorMap **maps; int nmap; - double *depthBuffer,*surfaceBuffer; - double *depthcopy,*surfacecopy; - unsigned char *imageBuffer,*rgbcopy,*writeBuffer; + double *depthBuffer, *surfaceBuffer; + double *depthcopy, *surfacecopy; + unsigned char *imageBuffer, *rgbcopy, *writeBuffer; // MPI_Gatherv - int *recvcounts,*displs; + int *recvcounts, *displs; // constant view params @@ -105,8 +105,8 @@ class Image : protected Pointers { double zdist; double tanPerPixel; - double camDir[3],camUp[3],camRight[4],camPos[3]; - double keyLightDir[3],fillLightDir[3],backLightDir[3]; + double camDir[3], camUp[3], camRight[4], camPos[3]; + double keyLightDir[3], fillLightDir[3], backLightDir[3]; double keyHalfDir[3]; // color values @@ -121,20 +121,24 @@ class Image : protected Pointers { // internal methods - void draw_pixel(int, int, double, double *, double*); + void draw_pixel(int, int, double, double *, double *); void compute_SSAO(); // inline functions - inline double saturate(double v) { - if (v < 0.0) return 0.0; - else if (v > 1.0) return 1.0; - else return v; + inline double saturate(double v) + { + if (v < 0.0) + return 0.0; + else if (v > 1.0) + return 1.0; + else + return v; } - inline double distance(double* a, double* b) { - return sqrt((a[0] - b[0]) * (a[0] - b[0]) + - (a[1] - b[1]) * (a[1] - b[1]) + + inline double distance(double *a, double *b) + { + return sqrt((a[0] - b[0]) * (a[0] - b[0]) + (a[1] - b[1]) * (a[1] - b[1]) + (a[2] - b[2]) * (a[2] - b[2])); } }; @@ -143,9 +147,9 @@ class Image : protected Pointers { class ColorMap : protected Pointers { public: - int dynamic; // 0/1 if lo/hi bounds are static/dynamic + int dynamic; // 0/1 if lo/hi bounds are static/dynamic - ColorMap(class LAMMPS *, class Image*); + ColorMap(class LAMMPS *, class Image *); ~ColorMap(); int reset(int, char **); int minmax(double, double); @@ -153,24 +157,24 @@ class ColorMap : protected Pointers { private: class Image *image; // caller with color2rgb() method - int mstyle,mrange; // 2-letter style/range of color map - int mlo,mhi; // bounds = NUMERIC or MINVALUE or MAXVALUE - double mlovalue,mhivalue; // user bounds if NUMERIC - double locurrent,hicurrent; // current bounds for this snapshot - double mbinsize,mbinsizeinv; // bin size for sequential color map + int mstyle, mrange; // 2-letter style/range of color map + int mlo, mhi; // bounds = NUMERIC or MINVALUE or MAXVALUE + double mlovalue, mhivalue; // user bounds if NUMERIC + double locurrent, hicurrent; // current bounds for this snapshot + double mbinsize, mbinsizeinv; // bin size for sequential color map double interpolate[3]; // local storage for returned RGB color struct MapEntry { - int single,lo,hi; // NUMERIC or MINVALUE or MAXVALUE - double svalue,lvalue,hvalue; // actual value - double *color; // RGB values + int single, lo, hi; // NUMERIC or MINVALUE or MAXVALUE + double svalue, lvalue, hvalue; // actual value + double *color; // RGB values }; MapEntry *mentry; int nentry; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/imbalance.h b/src/imbalance.h index cd6ad81389..d05b8b4888 100644 --- a/src/imbalance.h +++ b/src/imbalance.h @@ -14,7 +14,7 @@ #ifndef LMP_IMBALANCE_H #define LMP_IMBALANCE_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export #include namespace LAMMPS_NS { @@ -22,12 +22,12 @@ namespace LAMMPS_NS { class Imbalance : protected Pointers { public: Imbalance(class LAMMPS *); - virtual ~Imbalance() {}; + virtual ~Imbalance(){}; // parse options. return number of arguments consumed (required) virtual int options(int, char **) = 0; // reinitialize internal data (needed for fix balance) (optional) - virtual void init(int) {}; + virtual void init(int){}; // compute and apply weight factors to local atom array (required) virtual void compute(double *) = 0; // print information about the state of this imbalance compute (required) @@ -40,6 +40,6 @@ class Imbalance : protected Pointers { //Imbalance &operator=(const Imbalance &) {return *this;}; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/imbalance_group.h b/src/imbalance_group.h index 2eec6eb494..029cacaa76 100644 --- a/src/imbalance_group.h +++ b/src/imbalance_group.h @@ -31,12 +31,12 @@ class ImbalanceGroup : public Imbalance { virtual std::string info() override; private: - int num; // number of groups with weights - int *id; // numerical IDs of groups - double *factor; // group weight factors + int num; // number of groups with weights + int *id; // numerical IDs of groups + double *factor; // group weight factors }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/imbalance_neigh.h b/src/imbalance_neigh.h index 40dc090030..51e2706a1a 100644 --- a/src/imbalance_neigh.h +++ b/src/imbalance_neigh.h @@ -32,11 +32,11 @@ class ImbalanceNeigh : public Imbalance { virtual std::string info() override; private: - double factor; // weight factor for neighbor imbalance - int did_warn; // 1 if warned about no suitable neighbor list + double factor; // weight factor for neighbor imbalance + int did_warn; // 1 if warned about no suitable neighbor list }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/imbalance_store.h b/src/imbalance_store.h index 2328c61966..1c7949a2f4 100644 --- a/src/imbalance_store.h +++ b/src/imbalance_store.h @@ -32,10 +32,10 @@ class ImbalanceStore : public Imbalance { virtual std::string info() override; private: - char *name; // property name + char *name; // property name }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/imbalance_time.h b/src/imbalance_time.h index 3617bf1abd..9ba30a2f72 100644 --- a/src/imbalance_time.h +++ b/src/imbalance_time.h @@ -34,11 +34,11 @@ class ImbalanceTime : public Imbalance { virtual std::string info() override; private: - double factor; // weight factor for time imbalance - double last; // combined wall time from last call + double factor; // weight factor for time imbalance + double last; // combined wall time from last call }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/imbalance_var.h b/src/imbalance_var.h index 6c852f00d2..edfbb714e0 100644 --- a/src/imbalance_var.h +++ b/src/imbalance_var.h @@ -34,11 +34,11 @@ class ImbalanceVar : public Imbalance { virtual std::string info() override; private: - char *name; // variable name - int id; // variable index + char *name; // variable name + int id; // variable index }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/improper.h b/src/improper.h index 8be2516eac..c7823fb971 100644 --- a/src/improper.h +++ b/src/improper.h @@ -14,31 +14,32 @@ #ifndef LMP_IMPROPER_H #define LMP_IMPROPER_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class Improper : protected Pointers { friend class ThrOMP; friend class FixOMP; + public: int allocated; int *setflag; - int writedata; // 1 if writes coeffs to data file - double energy; // accumulated energies - double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz - double *eatom,**vatom; // accumulated per-atom energy/virial - double **cvatom; // accumulated per-atom centroid virial + int writedata; // 1 if writes coeffs to data file + double energy; // accumulated energies + double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz + double *eatom, **vatom; // accumulated per-atom energy/virial + double **cvatom; // accumulated per-atom centroid virial - int centroidstressflag; // centroid stress compared to two-body stress - // CENTROID_SAME = same as two-body stress - // CENTROID_AVAIL = different and implemented - // CENTROID_NOTAVAIL = different, not yet implemented + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented // KOKKOS host/device flag and data masks ExecutionSpace execution_space; - unsigned int datamask_read,datamask_modify; + unsigned int datamask_read, datamask_modify; int copymode; Improper(class LAMMPS *); @@ -50,31 +51,34 @@ class Improper : protected Pointers { virtual void coeff(int, char **) = 0; virtual void write_restart(FILE *) = 0; virtual void read_restart(FILE *) = 0; - virtual void write_restart_settings(FILE *) {}; - virtual void read_restart_settings(FILE *) {}; + virtual void write_restart_settings(FILE *){}; + virtual void read_restart_settings(FILE *){}; virtual void write_data(FILE *) {} virtual double memory_usage(); protected: - int suffix_flag; // suffix compatibility flag + int suffix_flag; // suffix compatibility flag int evflag; - int eflag_either,eflag_global,eflag_atom; - int vflag_either,vflag_global,vflag_atom,cvflag_atom; - int maxeatom,maxvatom,maxcvatom; + int eflag_either, eflag_global, eflag_atom; + int vflag_either, vflag_global, vflag_atom, cvflag_atom; + int maxeatom, maxvatom, maxcvatom; - void ev_init(int eflag, int vflag, int alloc = 1) { - if (eflag||vflag) ev_setup(eflag, vflag, alloc); - else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = cvflag_atom = 0; + void ev_init(int eflag, int vflag, int alloc = 1) + { + if (eflag || vflag) + ev_setup(eflag, vflag, alloc); + else + evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = + cvflag_atom = 0; } void ev_setup(int, int, int alloc = 1); - void ev_tally(int, int, int, int, int, int, double, - double *, double *, double *, double, double, double, - double, double, double, double, double, double); + void ev_tally(int, int, int, int, int, int, double, double *, double *, double *, double, double, + double, double, double, double, double, double, double); void problem(const char *, int, int, int, int, int); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/improper_deprecated.h b/src/improper_deprecated.h index 23b2f1b929..0be868e4f0 100644 --- a/src/improper_deprecated.h +++ b/src/improper_deprecated.h @@ -36,7 +36,7 @@ class ImproperDeprecated : public Improper { virtual void read_restart(FILE *) {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/improper_hybrid.h b/src/improper_hybrid.h index ce33d1e0fa..c7d1f729be 100644 --- a/src/improper_hybrid.h +++ b/src/improper_hybrid.h @@ -26,9 +26,9 @@ namespace LAMMPS_NS { class ImproperHybrid : public Improper { public: - int nstyles; // # of different improper styles - Improper **styles; // class list for each Improper style - char **keywords; // keyword for each improper style + int nstyles; // # of different improper styles + Improper **styles; // class list for each Improper style + char **keywords; // keyword for each improper style ImproperHybrid(class LAMMPS *); ~ImproperHybrid(); @@ -41,16 +41,16 @@ class ImproperHybrid : public Improper { double memory_usage(); private: - int *map; // which style each improper type points to + int *map; // which style each improper type points to - int *nimproperlist; // # of impropers in sub-style improperlists - int *maximproper; // max # of impropers sub-style lists can store - int ***improperlist; // improperlist for each sub-style + int *nimproperlist; // # of impropers in sub-style improperlists + int *maximproper; // max # of impropers sub-style lists can store + int ***improperlist; // improperlist for each sub-style void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/improper_zero.h b/src/improper_zero.h index 9ee74a67a3..ab9111d50d 100644 --- a/src/improper_zero.h +++ b/src/improper_zero.h @@ -42,7 +42,7 @@ class ImproperZero : public Improper { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/info.h b/src/info.h index b672e04b7e..35cebc0764 100644 --- a/src/info.h +++ b/src/info.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class Info : public Command { public: - Info(class LAMMPS *lmp) : Command(lmp) {}; + Info(class LAMMPS *lmp) : Command(lmp){}; void command(int, char **); bool is_active(const char *, const char *); @@ -44,8 +44,7 @@ class Info : public Command { static bool has_ffmpeg_support(); static bool has_exceptions(); static bool has_package(const std::string &); - static bool has_accelerator_feature(const std::string &, - const std::string &, + static bool has_accelerator_feature(const std::string &, const std::string &, const std::string &); static bool has_gpu_device(); static std::string get_gpu_device_info(); @@ -56,31 +55,31 @@ class Info : public Command { static std::string get_mpi_vendor(); static std::string get_mpi_info(int &, int &); static std::string get_cxx_info(); - static std::string get_accelerator_info(const std::string &pkg=""); + static std::string get_accelerator_info(const std::string &pkg = ""); void get_memory_info(double *); char **get_variable_names(int &num); -private: - void available_styles(FILE * out, int flags); + private: + void available_styles(FILE *out, int flags); - void atom_styles(FILE * out); - void integrate_styles(FILE * out); - void minimize_styles(FILE * out); - void pair_styles(FILE * out); - void bond_styles(FILE * out); - void angle_styles(FILE * out); - void dihedral_styles(FILE * out); - void improper_styles(FILE * out); - void kspace_styles(FILE * out); - void fix_styles(FILE * out); - void compute_styles(FILE * out); - void region_styles(FILE * out); - void dump_styles(FILE * out); - void command_styles(FILE * out); + void atom_styles(FILE *out); + void integrate_styles(FILE *out); + void minimize_styles(FILE *out); + void pair_styles(FILE *out); + void bond_styles(FILE *out); + void angle_styles(FILE *out); + void dihedral_styles(FILE *out); + void improper_styles(FILE *out); + void kspace_styles(FILE *out); + void fix_styles(FILE *out); + void compute_styles(FILE *out); + void region_styles(FILE *out); + void dump_styles(FILE *out); + void command_styles(FILE *out); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/input.h b/src/input.h index 59369ac7cf..9d5d4efa4d 100644 --- a/src/input.h +++ b/src/input.h @@ -19,7 +19,7 @@ #include namespace LAMMPS_NS { - class Command; +class Command; class Input : protected Pointers { friend class Info; @@ -34,47 +34,47 @@ class Input : protected Pointers { Input(class LAMMPS *, int, char **); ~Input(); - void file(); // process all input - void file(const char *); // process an input script - char *one(const std::string&); // process a single command + void file(); // process all input + void file(const char *); // process an input script + char *one(const std::string &); // process a single command void substitute(char *&, char *&, int &, int &, int); - // substitute for variables in a string - void write_echo(const std::string &); // send text to active echo file pointers + // substitute for variables in a string + void write_echo(const std::string &); // send text to active echo file pointers protected: - char *command; // ptr to current command - int echo_screen; // 0 = no, 1 = yes - int echo_log; // 0 = no, 1 = yes + char *command; // ptr to current command + int echo_screen; // 0 = no, 1 = yes + int echo_log; // 0 = no, 1 = yes private: - int me; // proc ID - int maxarg; // max # of args in arg - char *line,*copy,*work; // input line & copy and work string - int maxline,maxcopy,maxwork; // max lengths of char strings - int nfile,maxfile; // current # and max # of open input files - int label_active; // 0 = no label, 1 = looking for label - char *labelstr; // label string being looked for - int jump_skip; // 1 if skipping next jump, 0 otherwise - bool utf8_warn; // true if need to warn about UTF-8 chars + int me; // proc ID + int maxarg; // max # of args in arg + char *line, *copy, *work; // input line & copy and work string + int maxline, maxcopy, maxwork; // max lengths of char strings + int nfile, maxfile; // current # and max # of open input files + int label_active; // 0 = no label, 1 = looking for label + char *labelstr; // label string being looked for + int jump_skip; // 1 if skipping next jump, 0 otherwise + bool utf8_warn; // true if need to warn about UTF-8 chars - FILE **infiles; // list of open input files + FILE **infiles; // list of open input files public: - typedef Command * (*CommandCreator)(LAMMPS *); - typedef std::map CommandCreatorMap; + typedef Command *(*CommandCreator)(LAMMPS *); + typedef std::map CommandCreatorMap; CommandCreatorMap *command_map; protected: template static Command *command_creator(LAMMPS *); private: - void parse(); // parse an input text line - char *nextword(char *, char **); // find next word in string with quotes - int numtriple(char *); // count number of triple quotes - void reallocate(char *&, int &, int); // reallocate a char string - int execute_command(); // execute a single command + void parse(); // parse an input text line + char *nextword(char *, char **); // find next word in string with quotes + int numtriple(char *); // count number of triple quotes + void reallocate(char *&, int &, int); // reallocate a char string + int execute_command(); // execute a single command - void clear(); // input script commands + void clear(); // input script commands void echo(); void ifthenelse(); void include(); @@ -90,7 +90,7 @@ class Input : protected Pointers { void shell(); void variable_command(); - void angle_coeff(); // LAMMPS commands + void angle_coeff(); // LAMMPS commands void angle_style(); void atom_modify(); void atom_style(); @@ -147,7 +147,7 @@ class Input : protected Pointers { void units(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/integrate.h b/src/integrate.h index eb4e3107f9..1b0e08b504 100644 --- a/src/integrate.h +++ b/src/integrate.h @@ -28,29 +28,29 @@ class Integrate : protected Pointers { virtual void run(int) = 0; virtual void cleanup() {} virtual void reset_dt() {} - virtual double memory_usage() {return 0;} + virtual double memory_usage() { return 0; } protected: - int eflag,vflag; // flags for energy/virial computation - int virial_style; // compute virial explicitly or implicitly - int external_force_clear; // clear forces locally or externally + int eflag, vflag; // flags for energy/virial computation + int virial_style; // compute virial explicitly or implicitly + int external_force_clear; // clear forces locally or externally - int nelist_global,nelist_atom; // # of PE,virial computes to check - int nvlist_global,nvlist_atom,ncvlist_atom; - class Compute **elist_global; // lists of PE,virial Computes + int nelist_global, nelist_atom; // # of PE,virial computes to check + int nvlist_global, nvlist_atom, ncvlist_atom; + class Compute **elist_global; // lists of PE,virial Computes class Compute **elist_atom; class Compute **vlist_global; class Compute **vlist_atom; class Compute **cvlist_atom; - int pair_compute_flag; // 0 if pair->compute is skipped - int kspace_compute_flag; // 0 if kspace->compute is skipped + int pair_compute_flag; // 0 if pair->compute is skipped + int kspace_compute_flag; // 0 if kspace->compute is skipped void ev_setup(); void ev_set(bigint); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/irregular.h b/src/irregular.h index 1a30cb05e7..ddef433649 100644 --- a/src/irregular.h +++ b/src/irregular.h @@ -20,7 +20,6 @@ namespace LAMMPS_NS { class Irregular : protected Pointers { public: - #if defined(LMP_QSORT) // static variable across all Irregular objects, for qsort callback @@ -29,8 +28,7 @@ class Irregular : protected Pointers { Irregular(class LAMMPS *); ~Irregular(); - void migrate_atoms(int sortflag = 0, int preassign = 0, - int *procassign = nullptr); + void migrate_atoms(int sortflag = 0, int preassign = 0, int *procassign = nullptr); int migrate_check(); int create_data(int, int *, int sortflag = 0); int create_data_grouped(int, int *, int sortflag = 0); @@ -39,50 +37,50 @@ class Irregular : protected Pointers { double memory_usage(); private: - int me,nprocs; + int me, nprocs; int triclinic; int map_style; - int bufextra; // augment send buf size for a migrating atom - int maxsend,maxrecv; // size of buf send/recv in # of doubles - double *buf_send,*buf_recv; // bufs used in migrate_atoms - int maxdbuf; // size of double buf in bytes - double *dbuf; // double buf for largest single atom send - int maxbuf; // size of char buf in bytes - char *buf; // char buf for largest single data send - int maxindex; // combined size of index_send + index_self + int bufextra; // augment send buf size for a migrating atom + int maxsend, maxrecv; // size of buf send/recv in # of doubles + double *buf_send, *buf_recv; // bufs used in migrate_atoms + int maxdbuf; // size of double buf in bytes + double *dbuf; // double buf for largest single atom send + int maxbuf; // size of char buf in bytes + char *buf; // char buf for largest single data send + int maxindex; // combined size of index_send + index_self - int *mproclist,*msizes; // persistent vectors in migrate_atoms - int maxlocal; // allocated size of mproclist and msizes + int *mproclist, *msizes; // persistent vectors in migrate_atoms + int maxlocal; // allocated size of mproclist and msizes - int *work1,*work2; // work vectors + int *work1, *work2; // work vectors // plan params for irregular communication of atoms or datums // no params refer to atoms/data copied to self - int nsend_proc; // # of messages to send - int nrecv_proc; // # of messages to recv - int sendmax_proc; // # of doubles/datums in largest send message - int *proc_send; // list of procs to send to - int *num_send; // # of atoms/datums to send to each proc - int *index_send; // list of which atoms/datums to send to each proc - int *proc_recv; // list of procs to recv from - MPI_Request *request; // MPI requests for posted recvs - MPI_Status *status; // MPI statuses for WaitAll + int nsend_proc; // # of messages to send + int nrecv_proc; // # of messages to recv + int sendmax_proc; // # of doubles/datums in largest send message + int *proc_send; // list of procs to send to + int *num_send; // # of atoms/datums to send to each proc + int *index_send; // list of which atoms/datums to send to each proc + int *proc_recv; // list of procs to recv from + MPI_Request *request; // MPI requests for posted recvs + MPI_Status *status; // MPI statuses for WaitAll // extra plan params plan for irregular communication of atoms // no params refer to atoms copied to self - int *length_send; // # of doubles to send to each proc - int *length_recv; // # of doubles to recv from each proc - int *offset_send; // where each atom starts in send buffer + int *length_send; // # of doubles to send to each proc + int *length_recv; // # of doubles to recv from each proc + int *offset_send; // where each atom starts in send buffer // extra plan params plan for irregular communication of datums // 2 self params refer to data copied to self - int *num_recv; // # of datums to recv from each proc - int num_self; // # of datums to copy to self - int *index_self; // list of which datums to copy to self + int *num_recv; // # of datums to recv from each proc + int num_self; // # of datums to copy to self + int *index_self; // list of which datums to copy to self // private methods @@ -92,12 +90,12 @@ class Irregular : protected Pointers { int binary(double, int, double *); - void init_exchange(); // reset bufxtra - void grow_send(int,int); // reallocate send buffer - void grow_recv(int); // free/allocate recv buffer + void init_exchange(); // reset bufxtra + void grow_send(int, int); // reallocate send buffer + void grow_recv(int); // free/allocate recv buffer }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/kspace.h b/src/kspace.h index 8f081487a6..0fc5cd4584 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -14,7 +14,7 @@ #ifndef LMP_KSPACE_H #define LMP_KSPACE_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export #ifdef FFT_SINGLE typedef float FFT_SCALAR; @@ -29,74 +29,75 @@ namespace LAMMPS_NS { class KSpace : protected Pointers { friend class ThrOMP; friend class FixOMP; - public: - double energy; // accumulated energies - double energy_1,energy_6; - double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz - double *eatom,**vatom; // accumulated per-atom energy/virial - double e2group; // accumulated group-group energy - double f2group[3]; // accumulated group-group force - int triclinic_support; // 1 if supports triclinic geometries - int ewaldflag; // 1 if a Ewald solver - int pppmflag; // 1 if a PPPM solver - int msmflag; // 1 if a MSM solver - int dispersionflag; // 1 if a LJ/dispersion solver - int tip4pflag; // 1 if a TIP4P solver - int dipoleflag; // 1 if a dipole solver - int spinflag; // 1 if a spin solver + public: + double energy; // accumulated energies + double energy_1, energy_6; + double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz + double *eatom, **vatom; // accumulated per-atom energy/virial + double e2group; // accumulated group-group energy + double f2group[3]; // accumulated group-group force + int triclinic_support; // 1 if supports triclinic geometries + + int ewaldflag; // 1 if a Ewald solver + int pppmflag; // 1 if a PPPM solver + int msmflag; // 1 if a MSM solver + int dispersionflag; // 1 if a LJ/dispersion solver + int tip4pflag; // 1 if a TIP4P solver + int dipoleflag; // 1 if a dipole solver + int spinflag; // 1 if a spin solver int differentiation_flag; - int neighrequest_flag; // used to avoid obsolete construction - // of neighbor lists - int mixflag; // 1 if geometric mixing rules are enforced - // for LJ coefficients + int neighrequest_flag; // used to avoid obsolete construction + // of neighbor lists + int mixflag; // 1 if geometric mixing rules are enforced + // for LJ coefficients int slabflag; - int scalar_pressure_flag; // 1 if using MSM fast scalar pressure + int scalar_pressure_flag; // 1 if using MSM fast scalar pressure double slab_volfactor; - int warn_nonneutral; // 0 = error if non-neutral system - // 1 = warn once if non-neutral system - // 2 = warn, but already warned - int warn_nocharge; // 0 = already warned - // 1 = warn if zero charge + int warn_nonneutral; // 0 = error if non-neutral system + // 1 = warn once if non-neutral system + // 2 = warn, but already warned + int warn_nocharge; // 0 = already warned + // 1 = warn if zero charge - int order,order_6,order_allocated; - double accuracy; // accuracy of KSpace solver (force units) - double accuracy_absolute; // user-specified accuracy in force units - double accuracy_relative; // user-specified dimensionless accuracy - // accuracy = acc_rel * two_charge_force - double accuracy_real_6; // real space accuracy for - // dispersion solver (force units) - double accuracy_kspace_6; // reciprocal space accuracy for - // dispersion solver (force units) - int auto_disp_flag; // use automatic parameter generation for pppm/disp - double two_charge_force; // force in user units of two point - // charges separated by 1 Angstrom + int order, order_6, order_allocated; + double accuracy; // accuracy of KSpace solver (force units) + double accuracy_absolute; // user-specified accuracy in force units + double accuracy_relative; // user-specified dimensionless accuracy + // accuracy = acc_rel * two_charge_force + double accuracy_real_6; // real space accuracy for + // dispersion solver (force units) + double accuracy_kspace_6; // reciprocal space accuracy for + // dispersion solver (force units) + int auto_disp_flag; // use automatic parameter generation for pppm/disp + double two_charge_force; // force in user units of two point + // charges separated by 1 Angstrom - double g_ewald,g_ewald_6; - int nx_pppm,ny_pppm,nz_pppm; // global FFT grid for Coulombics - int nx_pppm_6,ny_pppm_6,nz_pppm_6; // global FFT grid for dispersion - int nx_msm_max,ny_msm_max,nz_msm_max; + double g_ewald, g_ewald_6; + int nx_pppm, ny_pppm, nz_pppm; // global FFT grid for Coulombics + int nx_pppm_6, ny_pppm_6, nz_pppm_6; // global FFT grid for dispersion + int nx_msm_max, ny_msm_max, nz_msm_max; - int group_group_enable; // 1 if style supports group/group calculation + int group_group_enable; // 1 if style supports group/group calculation - int centroidstressflag; // centroid stress compared to two-body stress - // CENTROID_SAME = same as two-body stress - // CENTROID_AVAIL = different and implemented - // CENTROID_NOTAVAIL = different, not yet implemented + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented // KOKKOS host/device flag and data masks ExecutionSpace execution_space; - unsigned int datamask_read,datamask_modify; + unsigned int datamask_read, datamask_modify; int copymode; - int compute_flag; // 0 if skip compute() - int fftbench; // 0 if skip FFT timing - int collective_flag; // 1 if use MPI collectives for FFT/remap - int stagger_flag; // 1 if using staggered PPPM grids + int compute_flag; // 0 if skip compute() + int fftbench; // 0 if skip FFT timing + int collective_flag; // 1 if use MPI collectives for FFT/remap + int stagger_flag; // 1 if using staggered PPPM grids - double splittol; // tolerance for when to truncate splitting + double splittol; // tolerance for when to truncate splitting KSpace(class LAMMPS *); virtual ~KSpace(); @@ -119,26 +120,26 @@ class KSpace : protected Pointers { // general child-class methods - virtual void settings(int, char **) {}; + virtual void settings(int, char **){}; virtual void init() = 0; virtual void setup() = 0; - virtual void setup_grid() {}; + virtual void setup_grid(){}; virtual void compute(int, int) = 0; - virtual void compute_group_group(int, int, int) {}; + virtual void compute_group_group(int, int, int){}; - virtual void pack_forward_grid(int, void *, int, int *) {}; - virtual void unpack_forward_grid(int, void *, int, int *) {}; - virtual void pack_reverse_grid(int, void *, int, int *) {}; - virtual void unpack_reverse_grid(int, void *, int, int *) {}; + virtual void pack_forward_grid(int, void *, int, int *){}; + virtual void unpack_forward_grid(int, void *, int, int *){}; + virtual void pack_reverse_grid(int, void *, int, int *){}; + virtual void unpack_reverse_grid(int, void *, int, int *){}; - virtual int timing(int, double &, double &) {return 0;} - virtual int timing_1d(int, double &) {return 0;} - virtual int timing_3d(int, double &) {return 0;} + virtual int timing(int, double &, double &) { return 0; } + virtual int timing_1d(int, double &) { return 0; } + virtual int timing_3d(int, double &) { return 0; } - virtual int modify_param(int, char **) {return 0;} - virtual double memory_usage() {return 0.0;} + virtual int modify_param(int, char **) { return 0; } + virtual double memory_usage() { return 0.0; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- compute gamma for MSM and pair styles see Eq 4 from Parallel Computing 35 (2009) 164-177 ------------------------------------------------------------------------- */ @@ -146,19 +147,20 @@ class KSpace : protected Pointers { double gamma(const double &rho) const { if (rho <= 1.0) { - const int split_order = order/2; - const double rho2 = rho*rho; + const int split_order = order / 2; + const double rho2 = rho * rho; double g = gcons[split_order][0]; double rho_n = rho2; for (int n = 1; n <= split_order; n++) { - g += gcons[split_order][n]*rho_n; + g += gcons[split_order][n] * rho_n; rho_n *= rho2; } return g; - } else return (1.0/rho); + } else + return (1.0 / rho); } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- compute the derivative of gamma for MSM and pair styles see Eq 4 from Parallel Computing 35 (2009) 164-177 ------------------------------------------------------------------------- */ @@ -166,50 +168,55 @@ class KSpace : protected Pointers { double dgamma(const double &rho) const { if (rho <= 1.0) { - const int split_order = order/2; - const double rho2 = rho*rho; - double dg = dgcons[split_order][0]*rho; - double rho_n = rho*rho2; + const int split_order = order / 2; + const double rho2 = rho * rho; + double dg = dgcons[split_order][0] * rho; + double rho_n = rho * rho2; for (int n = 1; n < split_order; n++) { - dg += dgcons[split_order][n]*rho_n; + dg += dgcons[split_order][n] * rho_n; rho_n *= rho2; } return dg; - } else return (-1.0/rho/rho); + } else + return (-1.0 / rho / rho); } double **get_gcons() { return gcons; } double **get_dgcons() { return dgcons; } protected: - int gridflag,gridflag_6; - int gewaldflag,gewaldflag_6; - int minorder,overlap_allowed; + int gridflag, gridflag_6; + int gewaldflag, gewaldflag_6; + int minorder, overlap_allowed; int adjust_cutoff_flag; - int suffix_flag; // suffix compatibility flag + int suffix_flag; // suffix compatibility flag bigint natoms_original; - double scale,qqrd2e; - double qsum,qsqsum,q2; - double **gcons,**dgcons; // accumulated per-atom energy/virial + double scale, qqrd2e; + double qsum, qsqsum, q2; + double **gcons, **dgcons; // accumulated per-atom energy/virial - int evflag,evflag_atom; - int eflag_either,eflag_global,eflag_atom; - int vflag_either,vflag_global,vflag_atom; - int maxeatom,maxvatom; + int evflag, evflag_atom; + int eflag_either, eflag_global, eflag_atom; + int vflag_either, vflag_global, vflag_atom; + int maxeatom, maxvatom; - int kewaldflag; // 1 if kspace range set for Ewald sum - int kx_ewald,ky_ewald,kz_ewald; // kspace settings for Ewald sum + int kewaldflag; // 1 if kspace range set for Ewald sum + int kx_ewald, ky_ewald, kz_ewald; // kspace settings for Ewald sum void pair_check(); - void ev_init(int eflag, int vflag, int alloc = 1) { - if (eflag||vflag) ev_setup(eflag, vflag, alloc); - else evflag = evflag_atom = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = 0; + void ev_init(int eflag, int vflag, int alloc = 1) + { + if (eflag || vflag) + ev_setup(eflag, vflag, alloc); + else + evflag = evflag_atom = eflag_either = eflag_global = eflag_atom = vflag_either = + vflag_global = vflag_atom = 0; } void ev_setup(int, int, int alloc = 1); double estimate_table_accuracy(double, double); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/kspace_deprecated.h b/src/kspace_deprecated.h index 245d4e9d7c..cb0c0bffb9 100644 --- a/src/kspace_deprecated.h +++ b/src/kspace_deprecated.h @@ -30,12 +30,12 @@ class KSpaceDeprecated : public KSpace { virtual ~KSpaceDeprecated() {} virtual void init() {} - virtual void settings(int, char**); + virtual void settings(int, char **); virtual void setup() {} virtual void compute(int, int) {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/lammps.h b/src/lammps.h index b8e084edba..b0fe2284f7 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -14,63 +14,63 @@ #ifndef LMP_LAMMPS_H #define LMP_LAMMPS_H -#include #include +#include namespace LAMMPS_NS { class LAMMPS { public: - // ptrs to fundamental LAMMPS classes - class Memory *memory; // memory allocation functions - class Error *error; // error handling - class Universe *universe; // universe of processors - class Input *input; // input script processing - // ptrs to top-level LAMMPS-specific classes - class Atom *atom; // atom-based quantities - class Update *update; // integrators/minimizers - class Neighbor *neighbor; // neighbor lists - class Comm *comm; // inter-processor communication - class Domain *domain; // simulation box - class Force *force; // inter-particle forces - class Modify *modify; // fixes and computes - class Group *group; // groups of atoms - class Output *output; // thermo/dump/restart - class Timer *timer; // CPU timing info + // ptrs to fundamental LAMMPS classes + class Memory *memory; // memory allocation functions + class Error *error; // error handling + class Universe *universe; // universe of processors + class Input *input; // input script processing + // ptrs to top-level LAMMPS-specific classes + class Atom *atom; // atom-based quantities + class Update *update; // integrators/minimizers + class Neighbor *neighbor; // neighbor lists + class Comm *comm; // inter-processor communication + class Domain *domain; // simulation box + class Force *force; // inter-particle forces + class Modify *modify; // fixes and computes + class Group *group; // groups of atoms + class Output *output; // thermo/dump/restart + class Timer *timer; // CPU timing info - const char *version; // LAMMPS version string = date - int num_ver; // numeric version id derived from *version* - // that is constructed so that will be greater - // for newer versions in numeric or string - // value comparisons + const char *version; // LAMMPS version string = date + int num_ver; // numeric version id derived from *version* + // that is constructed so that will be greater + // for newer versions in numeric or string + // value comparisons - MPI_Comm world; // MPI communicator - FILE *infile; // infile - FILE *screen; // screen output - FILE *logfile; // logfile + MPI_Comm world; // MPI communicator + FILE *infile; // infile + FILE *screen; // screen output + FILE *logfile; // logfile - double initclock; // wall clock at instantiation + double initclock; // wall clock at instantiation - char *suffix,*suffix2,*suffixp;// suffixes to add to input script style names - int suffix_enable; // 1 if suffixes are enabled, 0 if disabled - char *exename; // pointer to argv[0] - char ***packargs; // arguments for cmdline package commands - int num_package; // number of cmdline package commands + char *suffix, *suffix2, *suffixp; // suffixes to add to input script style names + int suffix_enable; // 1 if suffixes are enabled, 0 if disabled + char *exename; // pointer to argv[0] + char ***packargs; // arguments for cmdline package commands + int num_package; // number of cmdline package commands - int clientserver; // 0 = neither, 1 = client, 2 = server - void *cslib; // client/server messaging via CSlib - MPI_Comm cscomm; // MPI comm for client+server in mpi/one mode + int clientserver; // 0 = neither, 1 = client, 2 = server + void *cslib; // client/server messaging via CSlib + MPI_Comm cscomm; // MPI comm for client+server in mpi/one mode - class KokkosLMP *kokkos; // KOKKOS accelerator class - class AtomKokkos *atomKK; // KOKKOS version of Atom class - class MemoryKokkos *memoryKK; // KOKKOS version of Memory class + class KokkosLMP *kokkos; // KOKKOS accelerator class + class AtomKokkos *atomKK; // KOKKOS version of Atom class + class MemoryKokkos *memoryKK; // KOKKOS version of Memory class - class Python *python; // Python interface + class Python *python; // Python interface - class CiteMe *citeme; // handle citation info + class CiteMe *citeme; // handle citation info const char *match_style(const char *style, const char *name); - static const char * installed_packages[]; + static const char *installed_packages[]; static bool is_installed_pkg(const char *pkg); static const bool has_git_info; @@ -91,12 +91,12 @@ class LAMMPS { void init_pkg_lists(); void help(); /// Default constructor. Declared private to prohibit its use - LAMMPS() {}; + LAMMPS(){}; /// Copy constructor. Declared private to prohibit its use - LAMMPS(const LAMMPS &) {}; + LAMMPS(const LAMMPS &){}; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/lammpsplugin.h b/src/lammpsplugin.h index 0884ac8f84..9152af8b31 100644 --- a/src/lammpsplugin.h +++ b/src/lammpsplugin.h @@ -18,29 +18,29 @@ extern "C" { - typedef void *(lammpsplugin_factory1)(void *); - typedef void *(lammpsplugin_factory2)(void *, int, char **); +typedef void *(lammpsplugin_factory1) (void *); +typedef void *(lammpsplugin_factory2) (void *, int, char **); - typedef struct { - const char *version; - const char *style; - const char *name; - const char *info; - const char *author; - union { - lammpsplugin_factory1 *v1; - lammpsplugin_factory2 *v2; - } creator; - void *handle; - } lammpsplugin_t; +typedef struct { + const char *version; + const char *style; + const char *name; + const char *info; + const char *author; + union { + lammpsplugin_factory1 *v1; + lammpsplugin_factory2 *v2; + } creator; + void *handle; +} lammpsplugin_t; - typedef void (*lammpsplugin_regfunc)(lammpsplugin_t *, void *); - typedef void (*lammpsplugin_initfunc)(void *, void *, void *); +typedef void (*lammpsplugin_regfunc)(lammpsplugin_t *, void *); +typedef void (*lammpsplugin_initfunc)(void *, void *, void *); - // prototype for initializer function required - // to load a plugin; uses C bindings +// prototype for initializer function required +// to load a plugin; uses C bindings - void lammpsplugin_init(void *, void *, void *); +void lammpsplugin_init(void *, void *, void *); } #endif diff --git a/src/lattice.h b/src/lattice.h index eae97c3506..8fb2c3775e 100644 --- a/src/lattice.h +++ b/src/lattice.h @@ -20,30 +20,30 @@ namespace LAMMPS_NS { class Lattice : protected Pointers { public: - enum{NONE,SC,BCC,FCC,HCP,DIAMOND,SQ,SQ2,HEX,CUSTOM}; + enum { NONE, SC, BCC, FCC, HCP, DIAMOND, SQ, SQ2, HEX, CUSTOM }; - int style; // NONE,SC,FCC,etc - double xlattice,ylattice,zlattice; // lattice scale factors in 3 dims - double a1[3],a2[3],a3[3]; // edge vectors of unit cell - int nbasis; // # of basis atoms in unit cell - double **basis; // fractional coords of each basis atom - // within unit cell (0 <= coord < 1) + int style; // NONE,SC,FCC,etc + double xlattice, ylattice, zlattice; // lattice scale factors in 3 dims + double a1[3], a2[3], a3[3]; // edge vectors of unit cell + int nbasis; // # of basis atoms in unit cell + double **basis; // fractional coords of each basis atom + // within unit cell (0 <= coord < 1) Lattice(class LAMMPS *, int, char **); ~Lattice(); void lattice2box(double &, double &, double &); void box2lattice(double &, double &, double &); - void bbox(int, double, double, double, - double &, double &, double &, double &, double &, double &); + void bbox(int, double, double, double, double &, double &, double &, double &, double &, + double &); -private: + private: double scale; - double origin[3]; // lattice origin - int orientx[3]; // lattice orientation vecs - int orienty[3]; // orientx = what lattice dir lies - int orientz[3]; // along x dim in box + double origin[3]; // lattice origin + int orientx[3]; // lattice orientation vecs + int orienty[3]; // orientx = what lattice dir lies + int orientz[3]; // along x dim in box - double primitive[3][3]; // lattice <-> box transform matrices + double primitive[3][3]; // lattice <-> box transform matrices double priminv[3][3]; double rotaterow[3][3]; double rotatecol[3][3]; @@ -57,7 +57,7 @@ private: void cross(double *, double *, double *); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/library.h b/src/library.h index a199c86652..68f8937e7f 100644 --- a/src/library.h +++ b/src/library.h @@ -24,9 +24,7 @@ /* We follow the behavior of regular LAMMPS compilation and assume * -DLAMMPS_SMALLBIG when no define is set. */ -#if !defined(LAMMPS_BIGBIG) \ - && !defined(LAMMPS_SMALLBIG) \ - && !defined(LAMMPS_SMALLSMALL) +#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) && !defined(LAMMPS_SMALLSMALL) #define LAMMPS_SMALLBIG #endif @@ -37,7 +35,7 @@ #endif #if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG) -#include /* for int64_t */ +#include /* for int64_t */ #endif /** Data type constants for extracting data from atoms, computes and fixes @@ -45,13 +43,13 @@ * Must be kept in sync with the equivalent constants in lammps/constants.py */ enum _LMP_DATATYPE_CONST { - LAMMPS_INT = 0, /*!< 32-bit integer (array) */ - LAMMPS_INT_2D = 1, /*!< two-dimensional 32-bit integer array */ - LAMMPS_DOUBLE = 2, /*!< 64-bit double (array) */ - LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */ - LAMMPS_INT64 = 4, /*!< 64-bit integer (array) */ - LAMMPS_INT64_2D = 5, /*!< two-dimensional 64-bit integer array */ - LAMMPS_STRING = 6 /*!< C-String */ + LAMMPS_INT = 0, /*!< 32-bit integer (array) */ + LAMMPS_INT_2D = 1, /*!< two-dimensional 32-bit integer array */ + LAMMPS_DOUBLE = 2, /*!< 64-bit double (array) */ + LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */ + LAMMPS_INT64 = 4, /*!< 64-bit integer (array) */ + LAMMPS_INT64_2D = 5, /*!< two-dimensional 64-bit integer array */ + LAMMPS_STRING = 6 /*!< C-String */ }; /** Style constants for extracting data from computes and fixes. @@ -59,9 +57,9 @@ enum _LMP_DATATYPE_CONST { * Must be kept in sync with the equivalent constants in lammps/constants.py */ enum _LMP_STYLE_CONST { - LMP_STYLE_GLOBAL=0, /*!< return global data */ - LMP_STYLE_ATOM =1, /*!< return per-atom data */ - LMP_STYLE_LOCAL =2 /*!< return local data */ + LMP_STYLE_GLOBAL = 0, /*!< return global data */ + LMP_STYLE_ATOM = 1, /*!< return per-atom data */ + LMP_STYLE_LOCAL = 2 /*!< return local data */ }; /** Type and size constants for extracting data from computes and fixes. @@ -69,12 +67,12 @@ enum _LMP_STYLE_CONST { * Must be kept in sync with the equivalent constants in lammps/constants.py */ enum _LMP_TYPE_CONST { - LMP_TYPE_SCALAR=0, /*!< return scalar */ - LMP_TYPE_VECTOR=1, /*!< return vector */ - LMP_TYPE_ARRAY =2, /*!< return array */ - LMP_SIZE_VECTOR=3, /*!< return length of vector */ - LMP_SIZE_ROWS =4, /*!< return number of rows */ - LMP_SIZE_COLS =5 /*!< return number of columns */ + LMP_TYPE_SCALAR = 0, /*!< return scalar */ + LMP_TYPE_VECTOR = 1, /*!< return vector */ + LMP_TYPE_ARRAY = 2, /*!< return array */ + LMP_SIZE_VECTOR = 3, /*!< return length of vector */ + LMP_SIZE_ROWS = 4, /*!< return number of rows */ + LMP_SIZE_COLS = 5 /*!< return number of columns */ }; /* Ifdefs to allow this file to be included in C and C++ programs */ @@ -92,20 +90,20 @@ void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr); #endif void *lammps_open_no_mpi(int argc, char **argv, void **ptr); void *lammps_open_fortran(int argc, char **argv, int f_comm); -void lammps_close(void *handle); +void lammps_close(void *handle); -void lammps_mpi_init(); -void lammps_mpi_finalize(); +void lammps_mpi_init(); +void lammps_mpi_finalize(); /* ---------------------------------------------------------------------- * Library functions to process commands * ---------------------------------------------------------------------- */ -void lammps_file(void *handle, const char *file); +void lammps_file(void *handle, const char *file); char *lammps_command(void *handle, const char *cmd); -void lammps_commands_list(void *handle, int ncmd, const char **cmds); -void lammps_commands_string(void *handle, const char *str); +void lammps_commands_list(void *handle, int ncmd, const char **cmds); +void lammps_commands_string(void *handle, const char *str); /* ----------------------------------------------------------------------- * Library functions to extract info from LAMMPS or set data in LAMMPS @@ -114,17 +112,15 @@ void lammps_commands_string(void *handle, const char *str); double lammps_get_natoms(void *handle); double lammps_get_thermo(void *handle, const char *keyword); -void lammps_extract_box(void *handle, double *boxlo, double *boxhi, - double *xy, double *yz, double *xz, - int *pflags, int *boxflag); -void lammps_reset_box(void *handle, double *boxlo, double *boxhi, - double xy, double yz, double xz); +void lammps_extract_box(void *handle, double *boxlo, double *boxhi, double *xy, double *yz, + double *xz, int *pflags, int *boxflag); +void lammps_reset_box(void *handle, double *boxlo, double *boxhi, double xy, double yz, double xz); void lammps_memory_usage(void *handle, double *meminfo); -int lammps_get_mpi_comm(void *handle); +int lammps_get_mpi_comm(void *handle); -int lammps_extract_setting(void *handle, const char *keyword); -int lammps_extract_global_datatype(void *handle, const char *name); +int lammps_extract_setting(void *handle, const char *keyword); +int lammps_extract_global_datatype(void *handle, const char *name); void *lammps_extract_global(void *handle, const char *name); /* ---------------------------------------------------------------------- @@ -132,7 +128,7 @@ void *lammps_extract_global(void *handle, const char *name); * ---------------------------------------------------------------------- */ int lammps_extract_atom_datatype(void *handle, const char *name); -void *lammps_extract_atom(void *handle, const char *name); +void *lammps_extract_atom(void *handle, const char *name); /* ---------------------------------------------------------------------- * Library functions to access data from computes, fixes, variables in LAMMPS @@ -141,7 +137,7 @@ void *lammps_extract_atom(void *handle, const char *name); void *lammps_extract_compute(void *handle, const char *, int, int); void *lammps_extract_fix(void *handle, const char *, int, int, int, int); void *lammps_extract_variable(void *handle, const char *, const char *); -int lammps_set_variable(void *, char *, char *); +int lammps_set_variable(void *, char *, char *); /* ---------------------------------------------------------------------- * Library functions for scatter/gather operations of data @@ -149,22 +145,26 @@ int lammps_set_variable(void *, char *, char *); void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data); void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data); -void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); +void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, + void *data); void lammps_scatter_atoms(void *handle, char *name, int type, int count, void *data); -void lammps_scatter_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); +void lammps_scatter_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, + void *data); void lammps_gather(void *handle, char *name, int type, int count, void *data); void lammps_gather_concat(void *handle, char *name, int type, int count, void *data); -void lammps_gather_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); +void lammps_gather_subset(void *handle, char *name, int type, int count, int ndata, int *ids, + void *data); void lammps_scatter(void *handle, char *name, int type, int count, void *data); -void lammps_scatter_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); +void lammps_scatter_subset(void *handle, char *name, int type, int count, int ndata, int *ids, + void *data); #if !defined(LAMMPS_BIGBIG) -int lammps_create_atoms(void *handle, int n, const int *id, const int *type, - const double *x, const double *v, const int *image, int bexpand); +int lammps_create_atoms(void *handle, int n, const int *id, const int *type, const double *x, + const double *v, const int *image, int bexpand); #else -int lammps_create_atoms(void *handle, int n, const int64_t *id, const int *type, - const double *x, const double *v, const int64_t* image, int bexpand); +int lammps_create_atoms(void *handle, int n, const int64_t *id, const int *type, const double *x, + const double *v, const int64_t *image, int bexpand); #endif /* ---------------------------------------------------------------------- @@ -175,13 +175,14 @@ int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int n int lammps_find_fix_neighlist(void *handle, const char *id, int request); int lammps_find_compute_neighlist(void *handle, const char *id, int request); int lammps_neighlist_num_elements(void *handle, int idx); -void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom, int *numneigh, int **neighbors); +void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom, + int *numneigh, int **neighbors); /* ---------------------------------------------------------------------- * Library functions for retrieving configuration information * ---------------------------------------------------------------------- */ -int lammps_version(void *handle); +int lammps_version(void *handle); void lammps_get_os_info(char *buffer, int buf_size); int lammps_config_has_mpi_support(); @@ -224,20 +225,20 @@ void lammps_decode_image_flags(int64_t image, int *flags); #if defined(LAMMPS_BIGBIG) typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **); -void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*); +void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void *); #elif defined(LAMMPS_SMALLBIG) typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **); -void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*); +void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void *); #else typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **); -void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*); +void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void *); #endif void lammps_fix_external_set_energy_global(void *, char *, double); void lammps_fix_external_set_virial_global(void *, char *, double *); void lammps_free(void *ptr); -int lammps_is_running(void *handle); +int lammps_is_running(void *handle); void lammps_force_timeout(void *handle); int lammps_has_error(void *handle); diff --git a/src/lmppython.h b/src/lmppython.h index 57a77628a7..b181f95185 100644 --- a/src/lmppython.h +++ b/src/lmppython.h @@ -19,7 +19,7 @@ namespace LAMMPS_NS { class PythonInterface { -public: + public: virtual ~PythonInterface(); virtual void command(int, char **) = 0; virtual void invoke_function(int, char *) = 0; @@ -32,7 +32,7 @@ public: }; class Python : protected Pointers { -public: + public: Python(class LAMMPS *); ~Python(); @@ -40,7 +40,7 @@ public: void invoke_function(int, char *); int find(const char *); int variable_match(const char *, const char *, int); - char * long_string(int ifunc); + char *long_string(int ifunc); int execute_string(char *); int execute_file(char *); bool has_minimum_version(int major, int minor); @@ -48,11 +48,11 @@ public: bool is_enabled() const; void init(); -private: - PythonInterface * impl; + private: + PythonInterface *impl; }; -} +} // namespace LAMMPS_NS #endif /* ERROR/WARNING messages: diff --git a/src/lmprestart.h b/src/lmprestart.h index 745a1c45d1..3d51913603 100644 --- a/src/lmprestart.h +++ b/src/lmprestart.h @@ -10,7 +10,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ - +// clang-format off #ifndef LMP_RESTART_H #define LMP_RESTART_H diff --git a/src/lmptype.h b/src/lmptype.h index 3134624004..90ba486559 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -42,10 +42,10 @@ #define __STDC_FORMAT_MACROS #endif -#include // IWYU pragma: export -#include // IWYU pragma: export -#include // IWYU pragma: export -#include // IWYU pragma: export +#include // IWYU pragma: export +#include // IWYU pragma: export +#include // IWYU pragma: export +#include // IWYU pragma: export // grrr - IBM Power6 does not provide this def in their system header files @@ -102,9 +102,9 @@ typedef int64_t bigint; #define ATOTAGINT atoi #define ATOBIGINT ATOLL -#define LAMMPS_TAGINT LAMMPS_INT +#define LAMMPS_TAGINT LAMMPS_INT #define LAMMPS_TAGINT_2D LAMMPS_INT_2D -#define LAMMPS_BIGINT LAMMPS_INT64 +#define LAMMPS_BIGINT LAMMPS_INT64 #define LAMMPS_BIGINT_2D LAMMPS_INT64_2D #define IMGMASK 1023 @@ -139,9 +139,9 @@ typedef int64_t bigint; #define ATOTAGINT ATOLL #define ATOBIGINT ATOLL -#define LAMMPS_TAGINT LAMMPS_INT64 +#define LAMMPS_TAGINT LAMMPS_INT64 #define LAMMPS_TAGINT_2D LAMMPS_INT64_2D -#define LAMMPS_BIGINT LAMMPS_INT64 +#define LAMMPS_BIGINT LAMMPS_INT64 #define LAMMPS_BIGINT_2D LAMMPS_INT64_2D #define IMGMASK 2097151 @@ -175,9 +175,9 @@ typedef int bigint; #define ATOTAGINT atoi #define ATOBIGINT atoi -#define LAMMPS_TAGINT LAMMPS_INT +#define LAMMPS_TAGINT LAMMPS_INT #define LAMMPS_TAGINT_2D LAMMPS_INT_2D -#define LAMMPS_BIGINT LAMMPS_INT +#define LAMMPS_BIGINT LAMMPS_INT #define LAMMPS_BIGINT_2D LAMMPS_INT_2D #define IMGMASK 1023 @@ -218,14 +218,14 @@ typedef int bigint; The typecasts prevent compiler warnings about possible truncation issues. \endverbatim */ - union ubuf { - double d; - int64_t i; - ubuf(const double &arg) : d(arg) {} - ubuf(const int64_t &arg) : i(arg) {} - ubuf(const int &arg) : i(arg) {} - }; -} +union ubuf { + double d; + int64_t i; + ubuf(const double &arg) : d(arg) {} + ubuf(const int64_t &arg) : i(arg) {} + ubuf(const int &arg) : i(arg) {} +}; +} // namespace LAMMPS_NS // preprocessor macros for compiler specific settings // clear previous definitions to avoid redefinition warning @@ -243,11 +243,11 @@ The typecasts prevent compiler warnings about possible truncation issues. // define stack variable alignment #if defined(__INTEL_LLVM_COMPILER) || defined(__INTEL_COMPILER) -#define _alignvar(expr,val) __declspec(align(val)) expr +#define _alignvar(expr, val) __declspec(align(val)) expr #elif defined(__GNUC__) -#define _alignvar(expr,val) expr __attribute((aligned(val))) +#define _alignvar(expr, val) expr __attribute((aligned(val))) #else -#define _alignvar(expr,val) expr +#define _alignvar(expr, val) expr #endif // declaration to lift aliasing restrictions @@ -265,27 +265,27 @@ The typecasts prevent compiler warnings about possible truncation issues. // Disable for broken -D_FORTIFY_SOURCE feature. #if defined(__clang__) -# define _noopt __attribute__((optnone)) +#define _noopt __attribute__((optnone)) #elif defined(__INTEL_COMPILER) -# define _noopt +#define _noopt #elif defined(__PGI) -# define _noopt +#define _noopt #elif defined(__GNUC__) -# if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9)) -# if defined(_FORTIFY_SOURCE) && (_FORTIFY_SOURCE > 0) -# define _noopt __attribute__((optimize("no-var-tracking-assignments"))) -# else -# define _noopt __attribute__((optimize("O0","no-var-tracking-assignments"))) -# endif -# else -# if defined(_FORTIFY_SOURCE) && (_FORTIFY_SOURCE > 0) -# define _noopt -# else -# define _noopt __attribute__((optimize("O0"))) -# endif -# endif +#if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9)) +#if defined(_FORTIFY_SOURCE) && (_FORTIFY_SOURCE > 0) +#define _noopt __attribute__((optimize("no-var-tracking-assignments"))) #else -# define _noopt +#define _noopt __attribute__((optimize("O0", "no-var-tracking-assignments"))) +#endif +#else +#if defined(_FORTIFY_SOURCE) && (_FORTIFY_SOURCE > 0) +#define _noopt +#else +#define _noopt __attribute__((optimize("O0"))) +#endif +#endif +#else +#define _noopt #endif // settings to enable LAMMPS to build under Windows @@ -296,6 +296,6 @@ The typecasts prevent compiler warnings about possible truncation issues. // suppress unused parameter warning -#define LMP_UNUSED_PARAM(x) (void)(x) +#define LMP_UNUSED_PARAM(x) (void) (x) #endif diff --git a/src/lmpwindows.h b/src/lmpwindows.h index 59210f35c3..7189fd2294 100644 --- a/src/lmpwindows.h +++ b/src/lmpwindows.h @@ -15,9 +15,9 @@ #if !defined(__MINGW32__) #include "erf.h" #endif -#include #include #include +#include // LAMMPS uses usleep with 100 ms arguments, no microsecond precision needed #if !defined(__MINGW32__) #include "sleep.h" @@ -34,32 +34,36 @@ // the following functions are defined to get rid of // 'ambiguous call to overloaded function' error in VSS for mismatched type arguments #if !defined(__MINGW32__) -inline double pow(int i, int j){ - return pow((double)i,j); +inline double pow(int i, int j) +{ + return pow((double) i, j); } -inline double fabs(int i){ +inline double fabs(int i) +{ return fabs((double) i); } -inline double sqrt(int i){ +inline double sqrt(int i) +{ return sqrt((double) i); } #endif -inline double trunc(double x) { +inline double trunc(double x) +{ return x > 0 ? floor(x) : ceil(x); } // Windows version of mkdir function does not have permission flags #ifndef S_IRWXU -# define S_IRWXU 0 +#define S_IRWXU 0 #endif #ifndef S_IRGRP -# define S_IRGRP 0 +#define S_IRGRP 0 #endif #ifndef S_IXGRP -# define S_IXGRP 0 +#define S_IXGRP 0 #endif -inline int mkdir(const char *path, int){ +inline int mkdir(const char *path, int) +{ return _mkdir(path); } - diff --git a/src/main.cpp b/src/main.cpp index 69d4547816..ac84987e89 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -56,7 +56,6 @@ int main(int argc, char **argv) // get the MPI communicator that spans all ranks running LAMMPS // when using MDI, this may be a subset of MPI_COMM_WORLD - if (mdi_flag) if (MDI_MPI_get_world_comm(&lammps_comm)) MPI_Abort(MPI_COMM_WORLD, 1); #endif diff --git a/src/math_const.h b/src/math_const.h index f8740a5d8c..9234594517 100644 --- a/src/math_const.h +++ b/src/math_const.h @@ -17,20 +17,20 @@ namespace LAMMPS_NS { namespace MathConst { - static constexpr double THIRD = 1.0/3.0; - static constexpr double TWOTHIRDS = 2.0/3.0; - static constexpr double MY_PI = 3.14159265358979323846; // pi - static constexpr double MY_2PI = 6.28318530717958647692; // 2pi - static constexpr double MY_3PI = 9.42477796076937971538; // 3pi - static constexpr double MY_4PI = 12.56637061435917295384; // 4pi - static constexpr double MY_PI2 = 1.57079632679489661923; // pi/2 - static constexpr double MY_PI4 = 0.78539816339744830962; // pi/4 - static constexpr double MY_PIS = 1.77245385090551602729; // sqrt(pi) - static constexpr double MY_ISPI4 = 1.12837916709551257389; // 1/sqrt(pi/4) - static constexpr double MY_SQRT2 = 1.41421356237309504880; // sqrt(2) - static constexpr double MY_CUBEROOT2 = 1.25992104989487316476; // 2*(1/3) -} + static constexpr double THIRD = 1.0 / 3.0; + static constexpr double TWOTHIRDS = 2.0 / 3.0; + static constexpr double MY_PI = 3.14159265358979323846; // pi + static constexpr double MY_2PI = 6.28318530717958647692; // 2pi + static constexpr double MY_3PI = 9.42477796076937971538; // 3pi + static constexpr double MY_4PI = 12.56637061435917295384; // 4pi + static constexpr double MY_PI2 = 1.57079632679489661923; // pi/2 + static constexpr double MY_PI4 = 0.78539816339744830962; // pi/4 + static constexpr double MY_PIS = 1.77245385090551602729; // sqrt(pi) + static constexpr double MY_ISPI4 = 1.12837916709551257389; // 1/sqrt(pi/4) + static constexpr double MY_SQRT2 = 1.41421356237309504880; // sqrt(2) + static constexpr double MY_CUBEROOT2 = 1.25992104989487316476; // 2*(1/3) +} // namespace MathConst -} +} // namespace LAMMPS_NS #endif diff --git a/src/math_eigen.h b/src/math_eigen.h index 4ecc0d6fc9..deab603963 100644 --- a/src/math_eigen.h +++ b/src/math_eigen.h @@ -11,7 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ - #ifndef LMP_MATH_EIGEN_H #define LMP_MATH_EIGEN_H @@ -25,12 +24,12 @@ namespace MathEigen { * \param evec store the eigenvectors here... * \return 0 if eigenvalue calculation converged, 1 if it failed */ -int jacobi3(double const* const* mat, double *eval, double **evec); +int jacobi3(double const *const *mat, double *eval, double **evec); /** \overload */ int jacobi3(double const mat[3][3], double *eval, double evec[3][3]); -} +} // namespace MathEigen -#endif //#ifndef LMP_MATH_EIGEN_H +#endif //#ifndef LMP_MATH_EIGEN_H diff --git a/src/math_eigen_impl.h b/src/math_eigen_impl.h index 26867083f7..89d3d099b3 100644 --- a/src/math_eigen_impl.h +++ b/src/math_eigen_impl.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/math_extra.h b/src/math_extra.h index 90b8f8a686..718dbf8e6f 100644 --- a/src/math_extra.h +++ b/src/math_extra.h @@ -22,126 +22,102 @@ namespace MathExtra { - // 3 vector operations +// 3 vector operations - inline void copy3(const double *v, double *ans); - inline void zero3(double *v); - inline void norm3(double *v); - inline void normalize3(const double *v, double *ans); - inline void snormalize3(const double, const double *v, double *ans); - inline void negate3(double *v); - inline void scale3(const double s, double *v); - inline void scale3(const double s, const double *v, double *ans); - inline void add3(const double *v1, const double *v2, double *ans); - inline void scaleadd3(const double s, const double *v1, const double *v2, - double *ans); - inline void scaleadd3(const double s1, const double *v1, - const double s2, const double *v2, double *ans); - inline void sub3(const double *v1, const double *v2, double *ans); - inline double len3(const double *v); - inline double lensq3(const double *v); - inline double distsq3(const double *v1, const double *v2); - inline double dot3(const double *v1, const double *v2); - inline void cross3(const double *v1, const double *v2, double *ans); +inline void copy3(const double *v, double *ans); +inline void zero3(double *v); +inline void norm3(double *v); +inline void normalize3(const double *v, double *ans); +inline void snormalize3(const double, const double *v, double *ans); +inline void negate3(double *v); +inline void scale3(const double s, double *v); +inline void scale3(const double s, const double *v, double *ans); +inline void add3(const double *v1, const double *v2, double *ans); +inline void scaleadd3(const double s, const double *v1, const double *v2, double *ans); +inline void scaleadd3(const double s1, const double *v1, const double s2, const double *v2, + double *ans); +inline void sub3(const double *v1, const double *v2, double *ans); +inline double len3(const double *v); +inline double lensq3(const double *v); +inline double distsq3(const double *v1, const double *v2); +inline double dot3(const double *v1, const double *v2); +inline void cross3(const double *v1, const double *v2, double *ans); - // 3x3 matrix operations +// 3x3 matrix operations - inline void zeromat3(double m[3][3]); - inline void zeromat3(double **m); +inline void zeromat3(double m[3][3]); +inline void zeromat3(double **m); - inline void col2mat(const double *ex, const double *ey, const double *ez, - double m[3][3]); - inline double det3(const double mat[3][3]); - inline void diag_times3(const double *d, const double m[3][3], - double ans[3][3]); - inline void times3_diag(const double m[3][3], const double *d, - double ans[3][3]); - inline void plus3(const double m[3][3], const double m2[3][3], - double ans[3][3]); - inline void plus3(const double m[3][3], double **m2, double **ans); - inline void minus3(const double m[3][3], const double m2[3][3], - double ans[3][3]); - inline void minus3(double **m, const double m2[3][3], - double ans[3][3]); +inline void col2mat(const double *ex, const double *ey, const double *ez, double m[3][3]); +inline double det3(const double mat[3][3]); +inline void diag_times3(const double *d, const double m[3][3], double ans[3][3]); +inline void times3_diag(const double m[3][3], const double *d, double ans[3][3]); +inline void plus3(const double m[3][3], const double m2[3][3], double ans[3][3]); +inline void plus3(const double m[3][3], double **m2, double **ans); +inline void minus3(const double m[3][3], const double m2[3][3], double ans[3][3]); +inline void minus3(double **m, const double m2[3][3], double ans[3][3]); - inline void times3(const double m[3][3], const double m2[3][3], - double ans[3][3]); - inline void transpose_times3(const double m[3][3], const double m2[3][3], - double ans[3][3]); - inline void times3_transpose(const double m[3][3], const double m2[3][3], - double ans[3][3]); - inline void invert3(const double mat[3][3], double ans[3][3]); - inline void matvec(const double mat[3][3], const double *vec, double *ans); - inline void matvec(const double *ex, const double *ey, const double *ez, - const double *vec, double *ans); - inline void transpose_matvec(const double mat[3][3], const double *vec, - double *ans); - inline void transpose_matvec(const double *ex, const double *ey, - const double *ez, const double *v, - double *ans); - inline void transpose_diag3(const double m[3][3], const double *d, - double ans[3][3]); - inline void vecmat(const double *v, const double m[3][3], double *ans); - inline void scalar_times3(const double f, double m[3][3]); - inline void outer3(const double *v1, const double *v2, - double ans[3][3]); +inline void times3(const double m[3][3], const double m2[3][3], double ans[3][3]); +inline void transpose_times3(const double m[3][3], const double m2[3][3], double ans[3][3]); +inline void times3_transpose(const double m[3][3], const double m2[3][3], double ans[3][3]); +inline void invert3(const double mat[3][3], double ans[3][3]); +inline void matvec(const double mat[3][3], const double *vec, double *ans); +inline void matvec(const double *ex, const double *ey, const double *ez, const double *vec, + double *ans); +inline void transpose_matvec(const double mat[3][3], const double *vec, double *ans); +inline void transpose_matvec(const double *ex, const double *ey, const double *ez, const double *v, + double *ans); +inline void transpose_diag3(const double m[3][3], const double *d, double ans[3][3]); +inline void vecmat(const double *v, const double m[3][3], double *ans); +inline void scalar_times3(const double f, double m[3][3]); +inline void outer3(const double *v1, const double *v2, double ans[3][3]); - void write3(const double mat[3][3]); - int mldivide3(const double mat[3][3], const double *vec, double *ans); - void rotate(double matrix[3][3], int i, int j, int k, int l, - double s, double tau); - void richardson(double *q, double *m, double *w, double *moments, double dtq); - void no_squish_rotate(int k, double *p, double *q, double *inertia, - double dt); +void write3(const double mat[3][3]); +int mldivide3(const double mat[3][3], const double *vec, double *ans); +void rotate(double matrix[3][3], int i, int j, int k, int l, double s, double tau); +void richardson(double *q, double *m, double *w, double *moments, double dtq); +void no_squish_rotate(int k, double *p, double *q, double *inertia, double dt); - // shape matrix operations - // upper-triangular 3x3 matrix stored in Voigt ordering as 6-vector +// shape matrix operations +// upper-triangular 3x3 matrix stored in Voigt ordering as 6-vector - inline void multiply_shape_shape(const double *one, const double *two, - double *ans); +inline void multiply_shape_shape(const double *one, const double *two, double *ans); - // quaternion operations +// quaternion operations - inline void qnormalize(double *q); - inline void qconjugate(double *q, double *qc); - inline void vecquat(double *a, double *b, double *c); - inline void quatvec(double *a, double *b, double *c); - inline void quatquat(double *a, double *b, double *c); - inline void invquatvec(double *a, double *b, double *c); - inline void axisangle_to_quat(const double *v, const double angle, - double *quat); +inline void qnormalize(double *q); +inline void qconjugate(double *q, double *qc); +inline void vecquat(double *a, double *b, double *c); +inline void quatvec(double *a, double *b, double *c); +inline void quatquat(double *a, double *b, double *c); +inline void invquatvec(double *a, double *b, double *c); +inline void axisangle_to_quat(const double *v, const double angle, double *quat); - void angmom_to_omega(double *m, double *ex, double *ey, double *ez, - double *idiag, double *w); - void omega_to_angmom(double *w, double *ex, double *ey, double *ez, - double *idiag, double *m); - void mq_to_omega(double *m, double *q, double *moments, double *w); - void exyz_to_q(double *ex, double *ey, double *ez, double *q); - void q_to_exyz(double *q, double *ex, double *ey, double *ez); - void quat_to_mat(const double *quat, double mat[3][3]); - void quat_to_mat_trans(const double *quat, double mat[3][3]); +void angmom_to_omega(double *m, double *ex, double *ey, double *ez, double *idiag, double *w); +void omega_to_angmom(double *w, double *ex, double *ey, double *ez, double *idiag, double *m); +void mq_to_omega(double *m, double *q, double *moments, double *w); +void exyz_to_q(double *ex, double *ey, double *ez, double *q); +void q_to_exyz(double *q, double *ex, double *ey, double *ez); +void quat_to_mat(const double *quat, double mat[3][3]); +void quat_to_mat_trans(const double *quat, double mat[3][3]); - // rotation operations +// rotation operations - inline void rotation_generator_x(const double m[3][3], double ans[3][3]); - inline void rotation_generator_y(const double m[3][3], double ans[3][3]); - inline void rotation_generator_z(const double m[3][3], double ans[3][3]); +inline void rotation_generator_x(const double m[3][3], double ans[3][3]); +inline void rotation_generator_y(const double m[3][3], double ans[3][3]); +inline void rotation_generator_z(const double m[3][3], double ans[3][3]); - void BuildRxMatrix(double R[3][3], const double angle); - void BuildRyMatrix(double R[3][3], const double angle); - void BuildRzMatrix(double R[3][3], const double angle); +void BuildRxMatrix(double R[3][3], const double angle); +void BuildRyMatrix(double R[3][3], const double angle); +void BuildRzMatrix(double R[3][3], const double angle); - // moment of inertia operations +// moment of inertia operations - void inertia_ellipsoid(double *shape, double *quat, double mass, - double *inertia); - void inertia_line(double length, double theta, double mass, - double *inertia); - void inertia_triangle(double *v0, double *v1, double *v2, - double mass, double *inertia); - void inertia_triangle(double *idiag, double *quat, double mass, - double *inertia); -} +void inertia_ellipsoid(double *shape, double *quat, double mass, double *inertia); +void inertia_line(double length, double theta, double mass, double *inertia); +void inertia_triangle(double *v0, double *v1, double *v2, double mass, double *inertia); +void inertia_triangle(double *idiag, double *quat, double mass, double *inertia); +} // namespace MathExtra /* ---------------------------------------------------------------------- copy a vector, return in ans @@ -171,9 +147,9 @@ inline void MathExtra::zero3(double *v) inline void MathExtra::norm3(double *v) { - const double val = v[0]*v[0]+v[1]*v[1]+v[2]*v[2]; + const double val = v[0] * v[0] + v[1] * v[1] + v[2] * v[2]; if (val > 0.0) { - const double scale = 1.0/sqrt(val); + const double scale = 1.0 / sqrt(val); v[0] *= scale; v[1] *= scale; v[2] *= scale; @@ -186,12 +162,12 @@ inline void MathExtra::norm3(double *v) inline void MathExtra::normalize3(const double *v, double *ans) { - const double val = v[0]*v[0]+v[1]*v[1]+v[2]*v[2]; + const double val = v[0] * v[0] + v[1] * v[1] + v[2] * v[2]; if (val > 0.0) { - double scale = 1.0/sqrt(val); - ans[0] = v[0]*scale; - ans[1] = v[1]*scale; - ans[2] = v[2]*scale; + double scale = 1.0 / sqrt(val); + ans[0] = v[0] * scale; + ans[1] = v[1] * scale; + ans[2] = v[2] * scale; } } @@ -199,15 +175,14 @@ inline void MathExtra::normalize3(const double *v, double *ans) scale a vector to length ------------------------------------------------------------------------- */ -inline void MathExtra::snormalize3(const double length, const double *v, - double *ans) +inline void MathExtra::snormalize3(const double length, const double *v, double *ans) { - const double val = v[0]*v[0]+v[1]*v[1]+v[2]*v[2]; + const double val = v[0] * v[0] + v[1] * v[1] + v[2] * v[2]; if (val > 0.0) { - double scale = length/sqrt(val); - ans[0] = v[0]*scale; - ans[1] = v[1]*scale; - ans[2] = v[2]*scale; + double scale = length / sqrt(val); + ans[0] = v[0] * scale; + ans[1] = v[1] * scale; + ans[2] = v[2] * scale; } } @@ -239,9 +214,9 @@ inline void MathExtra::scale3(const double s, double *v) inline void MathExtra::scale3(const double s, const double *v, double *ans) { - ans[0] = s*v[0]; - ans[1] = s*v[1]; - ans[2] = s*v[2]; + ans[0] = s * v[0]; + ans[1] = s * v[1]; + ans[2] = s * v[2]; } /* ---------------------------------------------------------------------- @@ -259,25 +234,23 @@ inline void MathExtra::add3(const double *v1, const double *v2, double *ans) ans = s*v1 + v2 ------------------------------------------------------------------------- */ -inline void MathExtra::scaleadd3(const double s, const double *v1, - const double *v2, double *ans) +inline void MathExtra::scaleadd3(const double s, const double *v1, const double *v2, double *ans) { - ans[0] = s*v1[0] + v2[0]; - ans[1] = s*v1[1] + v2[1]; - ans[2] = s*v1[2] + v2[2]; + ans[0] = s * v1[0] + v2[0]; + ans[1] = s * v1[1] + v2[1]; + ans[2] = s * v1[2] + v2[2]; } /* ---------------------------------------------------------------------- ans = s1*v1 + s2*v2 ------------------------------------------------------------------------- */ -inline void MathExtra::scaleadd3(const double s1, const double *v1, - const double s2, const double *v2, - double *ans) +inline void MathExtra::scaleadd3(const double s1, const double *v1, const double s2, + const double *v2, double *ans) { - ans[0] = s1*v1[0] + s2*v2[0]; - ans[1] = s1*v1[1] + s2*v2[1]; - ans[2] = s1*v1[2] + s2*v2[2]; + ans[0] = s1 * v1[0] + s2 * v2[0]; + ans[1] = s1 * v1[1] + s2 * v2[1]; + ans[2] = s1 * v1[2] + s2 * v2[2]; } /* ---------------------------------------------------------------------- @@ -297,7 +270,7 @@ inline void MathExtra::sub3(const double *v1, const double *v2, double *ans) inline double MathExtra::len3(const double *v) { - return sqrt(v[0]*v[0] + v[1]*v[1] + v[2]*v[2]); + return sqrt(v[0] * v[0] + v[1] * v[1] + v[2] * v[2]); } /* ---------------------------------------------------------------------- @@ -306,7 +279,7 @@ inline double MathExtra::len3(const double *v) inline double MathExtra::lensq3(const double *v) { - return v[0]*v[0] + v[1]*v[1] + v[2]*v[2]; + return v[0] * v[0] + v[1] * v[1] + v[2] * v[2]; } /* ---------------------------------------------------------------------- @@ -318,7 +291,7 @@ inline double MathExtra::distsq3(const double *v1, const double *v2) double dx = v1[0] - v2[0]; double dy = v1[1] - v2[1]; double dz = v1[2] - v2[2]; - return dx*dx + dy*dy + dz*dz; + return dx * dx + dy * dy + dz * dz; } /* ---------------------------------------------------------------------- @@ -327,7 +300,7 @@ inline double MathExtra::distsq3(const double *v1, const double *v2) inline double MathExtra::dot3(const double *v1, const double *v2) { - return v1[0]*v2[0]+v1[1]*v2[1]+v1[2]*v2[2]; + return v1[0] * v2[0] + v1[1] * v2[1] + v1[2] * v2[2]; } /* ---------------------------------------------------------------------- @@ -336,17 +309,16 @@ inline double MathExtra::dot3(const double *v1, const double *v2) inline void MathExtra::cross3(const double *v1, const double *v2, double *ans) { - ans[0] = v1[1]*v2[2] - v1[2]*v2[1]; - ans[1] = v1[2]*v2[0] - v1[0]*v2[2]; - ans[2] = v1[0]*v2[1] - v1[1]*v2[0]; + ans[0] = v1[1] * v2[2] - v1[2] * v2[1]; + ans[1] = v1[2] * v2[0] - v1[0] * v2[2]; + ans[2] = v1[0] * v2[1] - v1[1] * v2[0]; } /* ---------------------------------------------------------------------- construct matrix from 3 column vectors ------------------------------------------------------------------------- */ -void MathExtra::col2mat(const double *ex, const double *ey, const double *ez, - double m[3][3]) +void MathExtra::col2mat(const double *ex, const double *ey, const double *ez, double m[3][3]) { m[0][0] = ex[0]; m[1][0] = ex[1]; @@ -365,9 +337,9 @@ void MathExtra::col2mat(const double *ex, const double *ey, const double *ez, inline double MathExtra::det3(const double m[3][3]) { - double ans = m[0][0]*m[1][1]*m[2][2] - m[0][0]*m[1][2]*m[2][1] - - m[1][0]*m[0][1]*m[2][2] + m[1][0]*m[0][2]*m[2][1] + - m[2][0]*m[0][1]*m[1][2] - m[2][0]*m[0][2]*m[1][1]; + double ans = m[0][0] * m[1][1] * m[2][2] - m[0][0] * m[1][2] * m[2][1] - + m[1][0] * m[0][1] * m[2][2] + m[1][0] * m[0][2] * m[2][1] + m[2][0] * m[0][1] * m[1][2] - + m[2][0] * m[0][2] * m[1][1]; return ans; } @@ -375,108 +347,104 @@ inline double MathExtra::det3(const double m[3][3]) diagonal matrix times a full matrix ------------------------------------------------------------------------- */ -inline void MathExtra::diag_times3(const double *d, const double m[3][3], - double ans[3][3]) +inline void MathExtra::diag_times3(const double *d, const double m[3][3], double ans[3][3]) { - ans[0][0] = d[0]*m[0][0]; - ans[0][1] = d[0]*m[0][1]; - ans[0][2] = d[0]*m[0][2]; - ans[1][0] = d[1]*m[1][0]; - ans[1][1] = d[1]*m[1][1]; - ans[1][2] = d[1]*m[1][2]; - ans[2][0] = d[2]*m[2][0]; - ans[2][1] = d[2]*m[2][1]; - ans[2][2] = d[2]*m[2][2]; + ans[0][0] = d[0] * m[0][0]; + ans[0][1] = d[0] * m[0][1]; + ans[0][2] = d[0] * m[0][2]; + ans[1][0] = d[1] * m[1][0]; + ans[1][1] = d[1] * m[1][1]; + ans[1][2] = d[1] * m[1][2]; + ans[2][0] = d[2] * m[2][0]; + ans[2][1] = d[2] * m[2][1]; + ans[2][2] = d[2] * m[2][2]; } /* ---------------------------------------------------------------------- full matrix times a diagonal matrix ------------------------------------------------------------------------- */ -void MathExtra::times3_diag(const double m[3][3], const double *d, - double ans[3][3]) +void MathExtra::times3_diag(const double m[3][3], const double *d, double ans[3][3]) { - ans[0][0] = m[0][0]*d[0]; - ans[0][1] = m[0][1]*d[1]; - ans[0][2] = m[0][2]*d[2]; - ans[1][0] = m[1][0]*d[0]; - ans[1][1] = m[1][1]*d[1]; - ans[1][2] = m[1][2]*d[2]; - ans[2][0] = m[2][0]*d[0]; - ans[2][1] = m[2][1]*d[1]; - ans[2][2] = m[2][2]*d[2]; + ans[0][0] = m[0][0] * d[0]; + ans[0][1] = m[0][1] * d[1]; + ans[0][2] = m[0][2] * d[2]; + ans[1][0] = m[1][0] * d[0]; + ans[1][1] = m[1][1] * d[1]; + ans[1][2] = m[1][2] * d[2]; + ans[2][0] = m[2][0] * d[0]; + ans[2][1] = m[2][1] * d[1]; + ans[2][2] = m[2][2] * d[2]; } /* ---------------------------------------------------------------------- add two matrices ------------------------------------------------------------------------- */ -inline void MathExtra::plus3(const double m[3][3], const double m2[3][3], - double ans[3][3]) +inline void MathExtra::plus3(const double m[3][3], const double m2[3][3], double ans[3][3]) { - ans[0][0] = m[0][0]+m2[0][0]; - ans[0][1] = m[0][1]+m2[0][1]; - ans[0][2] = m[0][2]+m2[0][2]; - ans[1][0] = m[1][0]+m2[1][0]; - ans[1][1] = m[1][1]+m2[1][1]; - ans[1][2] = m[1][2]+m2[1][2]; - ans[2][0] = m[2][0]+m2[2][0]; - ans[2][1] = m[2][1]+m2[2][1]; - ans[2][2] = m[2][2]+m2[2][2]; + ans[0][0] = m[0][0] + m2[0][0]; + ans[0][1] = m[0][1] + m2[0][1]; + ans[0][2] = m[0][2] + m2[0][2]; + ans[1][0] = m[1][0] + m2[1][0]; + ans[1][1] = m[1][1] + m2[1][1]; + ans[1][2] = m[1][2] + m2[1][2]; + ans[2][0] = m[2][0] + m2[2][0]; + ans[2][1] = m[2][1] + m2[2][1]; + ans[2][2] = m[2][2] + m2[2][2]; } /* ---------------------------------------------------------------------- multiply mat1 times mat2 ------------------------------------------------------------------------- */ -inline void MathExtra::times3(const double m[3][3], const double m2[3][3], - double ans[3][3]) +inline void MathExtra::times3(const double m[3][3], const double m2[3][3], double ans[3][3]) { - ans[0][0] = m[0][0]*m2[0][0] + m[0][1]*m2[1][0] + m[0][2]*m2[2][0]; - ans[0][1] = m[0][0]*m2[0][1] + m[0][1]*m2[1][1] + m[0][2]*m2[2][1]; - ans[0][2] = m[0][0]*m2[0][2] + m[0][1]*m2[1][2] + m[0][2]*m2[2][2]; - ans[1][0] = m[1][0]*m2[0][0] + m[1][1]*m2[1][0] + m[1][2]*m2[2][0]; - ans[1][1] = m[1][0]*m2[0][1] + m[1][1]*m2[1][1] + m[1][2]*m2[2][1]; - ans[1][2] = m[1][0]*m2[0][2] + m[1][1]*m2[1][2] + m[1][2]*m2[2][2]; - ans[2][0] = m[2][0]*m2[0][0] + m[2][1]*m2[1][0] + m[2][2]*m2[2][0]; - ans[2][1] = m[2][0]*m2[0][1] + m[2][1]*m2[1][1] + m[2][2]*m2[2][1]; - ans[2][2] = m[2][0]*m2[0][2] + m[2][1]*m2[1][2] + m[2][2]*m2[2][2]; + ans[0][0] = m[0][0] * m2[0][0] + m[0][1] * m2[1][0] + m[0][2] * m2[2][0]; + ans[0][1] = m[0][0] * m2[0][1] + m[0][1] * m2[1][1] + m[0][2] * m2[2][1]; + ans[0][2] = m[0][0] * m2[0][2] + m[0][1] * m2[1][2] + m[0][2] * m2[2][2]; + ans[1][0] = m[1][0] * m2[0][0] + m[1][1] * m2[1][0] + m[1][2] * m2[2][0]; + ans[1][1] = m[1][0] * m2[0][1] + m[1][1] * m2[1][1] + m[1][2] * m2[2][1]; + ans[1][2] = m[1][0] * m2[0][2] + m[1][1] * m2[1][2] + m[1][2] * m2[2][2]; + ans[2][0] = m[2][0] * m2[0][0] + m[2][1] * m2[1][0] + m[2][2] * m2[2][0]; + ans[2][1] = m[2][0] * m2[0][1] + m[2][1] * m2[1][1] + m[2][2] * m2[2][1]; + ans[2][2] = m[2][0] * m2[0][2] + m[2][1] * m2[1][2] + m[2][2] * m2[2][2]; } /* ---------------------------------------------------------------------- multiply the transpose of mat1 times mat2 ------------------------------------------------------------------------- */ -inline void MathExtra::transpose_times3(const double m[3][3], - const double m2[3][3],double ans[3][3]) +inline void MathExtra::transpose_times3(const double m[3][3], const double m2[3][3], + double ans[3][3]) { - ans[0][0] = m[0][0]*m2[0][0] + m[1][0]*m2[1][0] + m[2][0]*m2[2][0]; - ans[0][1] = m[0][0]*m2[0][1] + m[1][0]*m2[1][1] + m[2][0]*m2[2][1]; - ans[0][2] = m[0][0]*m2[0][2] + m[1][0]*m2[1][2] + m[2][0]*m2[2][2]; - ans[1][0] = m[0][1]*m2[0][0] + m[1][1]*m2[1][0] + m[2][1]*m2[2][0]; - ans[1][1] = m[0][1]*m2[0][1] + m[1][1]*m2[1][1] + m[2][1]*m2[2][1]; - ans[1][2] = m[0][1]*m2[0][2] + m[1][1]*m2[1][2] + m[2][1]*m2[2][2]; - ans[2][0] = m[0][2]*m2[0][0] + m[1][2]*m2[1][0] + m[2][2]*m2[2][0]; - ans[2][1] = m[0][2]*m2[0][1] + m[1][2]*m2[1][1] + m[2][2]*m2[2][1]; - ans[2][2] = m[0][2]*m2[0][2] + m[1][2]*m2[1][2] + m[2][2]*m2[2][2]; + ans[0][0] = m[0][0] * m2[0][0] + m[1][0] * m2[1][0] + m[2][0] * m2[2][0]; + ans[0][1] = m[0][0] * m2[0][1] + m[1][0] * m2[1][1] + m[2][0] * m2[2][1]; + ans[0][2] = m[0][0] * m2[0][2] + m[1][0] * m2[1][2] + m[2][0] * m2[2][2]; + ans[1][0] = m[0][1] * m2[0][0] + m[1][1] * m2[1][0] + m[2][1] * m2[2][0]; + ans[1][1] = m[0][1] * m2[0][1] + m[1][1] * m2[1][1] + m[2][1] * m2[2][1]; + ans[1][2] = m[0][1] * m2[0][2] + m[1][1] * m2[1][2] + m[2][1] * m2[2][2]; + ans[2][0] = m[0][2] * m2[0][0] + m[1][2] * m2[1][0] + m[2][2] * m2[2][0]; + ans[2][1] = m[0][2] * m2[0][1] + m[1][2] * m2[1][1] + m[2][2] * m2[2][1]; + ans[2][2] = m[0][2] * m2[0][2] + m[1][2] * m2[1][2] + m[2][2] * m2[2][2]; } /* ---------------------------------------------------------------------- multiply mat1 times transpose of mat2 ------------------------------------------------------------------------- */ -inline void MathExtra::times3_transpose(const double m[3][3], - const double m2[3][3],double ans[3][3]) +inline void MathExtra::times3_transpose(const double m[3][3], const double m2[3][3], + double ans[3][3]) { - ans[0][0] = m[0][0]*m2[0][0] + m[0][1]*m2[0][1] + m[0][2]*m2[0][2]; - ans[0][1] = m[0][0]*m2[1][0] + m[0][1]*m2[1][1] + m[0][2]*m2[1][2]; - ans[0][2] = m[0][0]*m2[2][0] + m[0][1]*m2[2][1] + m[0][2]*m2[2][2]; - ans[1][0] = m[1][0]*m2[0][0] + m[1][1]*m2[0][1] + m[1][2]*m2[0][2]; - ans[1][1] = m[1][0]*m2[1][0] + m[1][1]*m2[1][1] + m[1][2]*m2[1][2]; - ans[1][2] = m[1][0]*m2[2][0] + m[1][1]*m2[2][1] + m[1][2]*m2[2][2]; - ans[2][0] = m[2][0]*m2[0][0] + m[2][1]*m2[0][1] + m[2][2]*m2[0][2]; - ans[2][1] = m[2][0]*m2[1][0] + m[2][1]*m2[1][1] + m[2][2]*m2[1][2]; - ans[2][2] = m[2][0]*m2[2][0] + m[2][1]*m2[2][1] + m[2][2]*m2[2][2]; + ans[0][0] = m[0][0] * m2[0][0] + m[0][1] * m2[0][1] + m[0][2] * m2[0][2]; + ans[0][1] = m[0][0] * m2[1][0] + m[0][1] * m2[1][1] + m[0][2] * m2[1][2]; + ans[0][2] = m[0][0] * m2[2][0] + m[0][1] * m2[2][1] + m[0][2] * m2[2][2]; + ans[1][0] = m[1][0] * m2[0][0] + m[1][1] * m2[0][1] + m[1][2] * m2[0][2]; + ans[1][1] = m[1][0] * m2[1][0] + m[1][1] * m2[1][1] + m[1][2] * m2[1][2]; + ans[1][2] = m[1][0] * m2[2][0] + m[1][1] * m2[2][1] + m[1][2] * m2[2][2]; + ans[2][0] = m[2][0] * m2[0][0] + m[2][1] * m2[0][1] + m[2][2] * m2[0][2]; + ans[2][1] = m[2][0] * m2[1][0] + m[2][1] * m2[1][1] + m[2][2] * m2[1][2]; + ans[2][2] = m[2][0] * m2[2][0] + m[2][1] * m2[2][1] + m[2][2] * m2[2][2]; } /* ---------------------------------------------------------------------- @@ -486,98 +454,93 @@ inline void MathExtra::times3_transpose(const double m[3][3], inline void MathExtra::invert3(const double m[3][3], double ans[3][3]) { - double den = m[0][0]*m[1][1]*m[2][2]-m[0][0]*m[1][2]*m[2][1]; - den += -m[1][0]*m[0][1]*m[2][2]+m[1][0]*m[0][2]*m[2][1]; - den += m[2][0]*m[0][1]*m[1][2]-m[2][0]*m[0][2]*m[1][1]; + double den = m[0][0] * m[1][1] * m[2][2] - m[0][0] * m[1][2] * m[2][1]; + den += -m[1][0] * m[0][1] * m[2][2] + m[1][0] * m[0][2] * m[2][1]; + den += m[2][0] * m[0][1] * m[1][2] - m[2][0] * m[0][2] * m[1][1]; - ans[0][0] = (m[1][1]*m[2][2]-m[1][2]*m[2][1]) / den; - ans[0][1] = -(m[0][1]*m[2][2]-m[0][2]*m[2][1]) / den; - ans[0][2] = (m[0][1]*m[1][2]-m[0][2]*m[1][1]) / den; - ans[1][0] = -(m[1][0]*m[2][2]-m[1][2]*m[2][0]) / den; - ans[1][1] = (m[0][0]*m[2][2]-m[0][2]*m[2][0]) / den; - ans[1][2] = -(m[0][0]*m[1][2]-m[0][2]*m[1][0]) / den; - ans[2][0] = (m[1][0]*m[2][1]-m[1][1]*m[2][0]) / den; - ans[2][1] = -(m[0][0]*m[2][1]-m[0][1]*m[2][0]) / den; - ans[2][2] = (m[0][0]*m[1][1]-m[0][1]*m[1][0]) / den; + ans[0][0] = (m[1][1] * m[2][2] - m[1][2] * m[2][1]) / den; + ans[0][1] = -(m[0][1] * m[2][2] - m[0][2] * m[2][1]) / den; + ans[0][2] = (m[0][1] * m[1][2] - m[0][2] * m[1][1]) / den; + ans[1][0] = -(m[1][0] * m[2][2] - m[1][2] * m[2][0]) / den; + ans[1][1] = (m[0][0] * m[2][2] - m[0][2] * m[2][0]) / den; + ans[1][2] = -(m[0][0] * m[1][2] - m[0][2] * m[1][0]) / den; + ans[2][0] = (m[1][0] * m[2][1] - m[1][1] * m[2][0]) / den; + ans[2][1] = -(m[0][0] * m[2][1] - m[0][1] * m[2][0]) / den; + ans[2][2] = (m[0][0] * m[1][1] - m[0][1] * m[1][0]) / den; } /* ---------------------------------------------------------------------- matrix times vector ------------------------------------------------------------------------- */ -inline void MathExtra::matvec(const double m[3][3], const double *v, +inline void MathExtra::matvec(const double m[3][3], const double *v, double *ans) +{ + ans[0] = m[0][0] * v[0] + m[0][1] * v[1] + m[0][2] * v[2]; + ans[1] = m[1][0] * v[0] + m[1][1] * v[1] + m[1][2] * v[2]; + ans[2] = m[2][0] * v[0] + m[2][1] * v[1] + m[2][2] * v[2]; +} + +/* ---------------------------------------------------------------------- + matrix times vector +------------------------------------------------------------------------- */ + +inline void MathExtra::matvec(const double *ex, const double *ey, const double *ez, const double *v, double *ans) { - ans[0] = m[0][0]*v[0] + m[0][1]*v[1] + m[0][2]*v[2]; - ans[1] = m[1][0]*v[0] + m[1][1]*v[1] + m[1][2]*v[2]; - ans[2] = m[2][0]*v[0] + m[2][1]*v[1] + m[2][2]*v[2]; -} - -/* ---------------------------------------------------------------------- - matrix times vector -------------------------------------------------------------------------- */ - -inline void MathExtra::matvec(const double *ex, const double *ey, - const double *ez, const double *v, double *ans) -{ - ans[0] = ex[0]*v[0] + ey[0]*v[1] + ez[0]*v[2]; - ans[1] = ex[1]*v[0] + ey[1]*v[1] + ez[1]*v[2]; - ans[2] = ex[2]*v[0] + ey[2]*v[1] + ez[2]*v[2]; + ans[0] = ex[0] * v[0] + ey[0] * v[1] + ez[0] * v[2]; + ans[1] = ex[1] * v[0] + ey[1] * v[1] + ez[1] * v[2]; + ans[2] = ex[2] * v[0] + ey[2] * v[1] + ez[2] * v[2]; } /* ---------------------------------------------------------------------- transposed matrix times vector ------------------------------------------------------------------------- */ -inline void MathExtra::transpose_matvec(const double m[3][3], const double *v, - double *ans) +inline void MathExtra::transpose_matvec(const double m[3][3], const double *v, double *ans) { - ans[0] = m[0][0]*v[0] + m[1][0]*v[1] + m[2][0]*v[2]; - ans[1] = m[0][1]*v[0] + m[1][1]*v[1] + m[2][1]*v[2]; - ans[2] = m[0][2]*v[0] + m[1][2]*v[1] + m[2][2]*v[2]; + ans[0] = m[0][0] * v[0] + m[1][0] * v[1] + m[2][0] * v[2]; + ans[1] = m[0][1] * v[0] + m[1][1] * v[1] + m[2][1] * v[2]; + ans[2] = m[0][2] * v[0] + m[1][2] * v[1] + m[2][2] * v[2]; } /* ---------------------------------------------------------------------- transposed matrix times vector ------------------------------------------------------------------------- */ -inline void MathExtra::transpose_matvec(const double *ex, const double *ey, - const double *ez, const double *v, - double *ans) +inline void MathExtra::transpose_matvec(const double *ex, const double *ey, const double *ez, + const double *v, double *ans) { - ans[0] = ex[0]*v[0] + ex[1]*v[1] + ex[2]*v[2]; - ans[1] = ey[0]*v[0] + ey[1]*v[1] + ey[2]*v[2]; - ans[2] = ez[0]*v[0] + ez[1]*v[1] + ez[2]*v[2]; + ans[0] = ex[0] * v[0] + ex[1] * v[1] + ex[2] * v[2]; + ans[1] = ey[0] * v[0] + ey[1] * v[1] + ey[2] * v[2]; + ans[2] = ez[0] * v[0] + ez[1] * v[1] + ez[2] * v[2]; } /* ---------------------------------------------------------------------- transposed matrix times diagonal matrix ------------------------------------------------------------------------- */ -inline void MathExtra::transpose_diag3(const double m[3][3], const double *d, - double ans[3][3]) +inline void MathExtra::transpose_diag3(const double m[3][3], const double *d, double ans[3][3]) { - ans[0][0] = m[0][0]*d[0]; - ans[0][1] = m[1][0]*d[1]; - ans[0][2] = m[2][0]*d[2]; - ans[1][0] = m[0][1]*d[0]; - ans[1][1] = m[1][1]*d[1]; - ans[1][2] = m[2][1]*d[2]; - ans[2][0] = m[0][2]*d[0]; - ans[2][1] = m[1][2]*d[1]; - ans[2][2] = m[2][2]*d[2]; + ans[0][0] = m[0][0] * d[0]; + ans[0][1] = m[1][0] * d[1]; + ans[0][2] = m[2][0] * d[2]; + ans[1][0] = m[0][1] * d[0]; + ans[1][1] = m[1][1] * d[1]; + ans[1][2] = m[2][1] * d[2]; + ans[2][0] = m[0][2] * d[0]; + ans[2][1] = m[1][2] * d[1]; + ans[2][2] = m[2][2] * d[2]; } /* ---------------------------------------------------------------------- row vector times matrix ------------------------------------------------------------------------- */ -inline void MathExtra::vecmat(const double *v, const double m[3][3], - double *ans) +inline void MathExtra::vecmat(const double *v, const double m[3][3], double *ans) { - ans[0] = v[0]*m[0][0] + v[1]*m[1][0] + v[2]*m[2][0]; - ans[1] = v[0]*m[0][1] + v[1]*m[1][1] + v[2]*m[2][1]; - ans[2] = v[0]*m[0][2] + v[1]*m[1][2] + v[2]*m[2][2]; + ans[0] = v[0] * m[0][0] + v[1] * m[1][0] + v[2] * m[2][0]; + ans[1] = v[0] * m[0][1] + v[1] * m[1][1] + v[2] * m[2][1]; + ans[2] = v[0] * m[0][2] + v[1] * m[1][2] + v[2] * m[2][2]; } /* ---------------------------------------------------------------------- @@ -586,9 +549,15 @@ inline void MathExtra::vecmat(const double *v, const double m[3][3], inline void MathExtra::scalar_times3(const double f, double m[3][3]) { - m[0][0] *= f; m[0][1] *= f; m[0][2] *= f; - m[1][0] *= f; m[1][1] *= f; m[1][2] *= f; - m[2][0] *= f; m[2][1] *= f; m[2][2] *= f; + m[0][0] *= f; + m[0][1] *= f; + m[0][2] *= f; + m[1][0] *= f; + m[1][1] *= f; + m[1][2] *= f; + m[2][0] *= f; + m[2][1] *= f; + m[2][2] *= f; } /* ---------------------------------------------------------------------- @@ -596,15 +565,14 @@ inline void MathExtra::scalar_times3(const double f, double m[3][3]) upper-triangular 3x3, stored as 6-vector in Voigt ordering ------------------------------------------------------------------------- */ -inline void MathExtra::multiply_shape_shape(const double *one, - const double *two, double *ans) +inline void MathExtra::multiply_shape_shape(const double *one, const double *two, double *ans) { - ans[0] = one[0]*two[0]; - ans[1] = one[1]*two[1]; - ans[2] = one[2]*two[2]; - ans[3] = one[1]*two[3] + one[3]*two[2]; - ans[4] = one[0]*two[4] + one[5]*two[3] + one[4]*two[2]; - ans[5] = one[0]*two[5] + one[5]*two[1]; + ans[0] = one[0] * two[0]; + ans[1] = one[1] * two[1]; + ans[2] = one[2] * two[2]; + ans[3] = one[1] * two[3] + one[3] * two[2]; + ans[4] = one[0] * two[4] + one[5] * two[3] + one[4] * two[2]; + ans[5] = one[0] * two[5] + one[5] * two[1]; } /* ---------------------------------------------------------------------- @@ -613,7 +581,7 @@ inline void MathExtra::multiply_shape_shape(const double *one, inline void MathExtra::qnormalize(double *q) { - double norm = 1.0 / sqrt(q[0]*q[0] + q[1]*q[1] + q[2]*q[2] + q[3]*q[3]); + double norm = 1.0 / sqrt(q[0] * q[0] + q[1] * q[1] + q[2] * q[2] + q[3] * q[3]); q[0] *= norm; q[1] *= norm; q[2] *= norm; @@ -639,10 +607,10 @@ inline void MathExtra::qconjugate(double *q, double *qc) inline void MathExtra::vecquat(double *a, double *b, double *c) { - c[0] = -a[0]*b[1] - a[1]*b[2] - a[2]*b[3]; - c[1] = b[0]*a[0] + a[1]*b[3] - a[2]*b[2]; - c[2] = b[0]*a[1] + a[2]*b[1] - a[0]*b[3]; - c[3] = b[0]*a[2] + a[0]*b[2] - a[1]*b[1]; + c[0] = -a[0] * b[1] - a[1] * b[2] - a[2] * b[3]; + c[1] = b[0] * a[0] + a[1] * b[3] - a[2] * b[2]; + c[2] = b[0] * a[1] + a[2] * b[1] - a[0] * b[3]; + c[3] = b[0] * a[2] + a[0] * b[2] - a[1] * b[1]; } /* ---------------------------------------------------------------------- @@ -651,10 +619,10 @@ inline void MathExtra::vecquat(double *a, double *b, double *c) inline void MathExtra::quatvec(double *a, double *b, double *c) { - c[0] = -a[1]*b[0] - a[2]*b[1] - a[3]*b[2]; - c[1] = a[0]*b[0] + a[2]*b[2] - a[3]*b[1]; - c[2] = a[0]*b[1] + a[3]*b[0] - a[1]*b[2]; - c[3] = a[0]*b[2] + a[1]*b[1] - a[2]*b[0]; + c[0] = -a[1] * b[0] - a[2] * b[1] - a[3] * b[2]; + c[1] = a[0] * b[0] + a[2] * b[2] - a[3] * b[1]; + c[2] = a[0] * b[1] + a[3] * b[0] - a[1] * b[2]; + c[3] = a[0] * b[2] + a[1] * b[1] - a[2] * b[0]; } /* ---------------------------------------------------------------------- @@ -663,10 +631,10 @@ inline void MathExtra::quatvec(double *a, double *b, double *c) inline void MathExtra::quatquat(double *a, double *b, double *c) { - c[0] = a[0]*b[0] - a[1]*b[1] - a[2]*b[2] - a[3]*b[3]; - c[1] = a[0]*b[1] + b[0]*a[1] + a[2]*b[3] - a[3]*b[2]; - c[2] = a[0]*b[2] + b[0]*a[2] + a[3]*b[1] - a[1]*b[3]; - c[3] = a[0]*b[3] + b[0]*a[3] + a[1]*b[2] - a[2]*b[1]; + c[0] = a[0] * b[0] - a[1] * b[1] - a[2] * b[2] - a[3] * b[3]; + c[1] = a[0] * b[1] + b[0] * a[1] + a[2] * b[3] - a[3] * b[2]; + c[2] = a[0] * b[2] + b[0] * a[2] + a[3] * b[1] - a[1] * b[3]; + c[3] = a[0] * b[3] + b[0] * a[3] + a[1] * b[2] - a[2] * b[1]; } /* ---------------------------------------------------------------------- @@ -678,9 +646,9 @@ inline void MathExtra::quatquat(double *a, double *b, double *c) inline void MathExtra::invquatvec(double *a, double *b, double *c) { - c[0] = -a[1]*b[0] + a[0]*b[1] + a[3]*b[2] - a[2]*b[3]; - c[1] = -a[2]*b[0] - a[3]*b[1] + a[0]*b[2] + a[1]*b[3]; - c[2] = -a[3]*b[0] + a[2]*b[1] - a[1]*b[2] + a[0]*b[3]; + c[0] = -a[1] * b[0] + a[0] * b[1] + a[3] * b[2] - a[2] * b[3]; + c[1] = -a[2] * b[0] - a[3] * b[1] + a[0] * b[2] + a[1] * b[3]; + c[2] = -a[3] * b[0] + a[2] * b[1] - a[1] * b[2] + a[0] * b[3]; } /* ---------------------------------------------------------------------- @@ -688,23 +656,21 @@ inline void MathExtra::invquatvec(double *a, double *b, double *c) v MUST be a unit vector ------------------------------------------------------------------------- */ -inline void MathExtra::axisangle_to_quat(const double *v, const double angle, - double *quat) +inline void MathExtra::axisangle_to_quat(const double *v, const double angle, double *quat) { - double halfa = 0.5*angle; + double halfa = 0.5 * angle; double sina = sin(halfa); quat[0] = cos(halfa); - quat[1] = v[0]*sina; - quat[2] = v[1]*sina; - quat[3] = v[2]*sina; + quat[1] = v[0] * sina; + quat[2] = v[1] * sina; + quat[3] = v[2] * sina; } /* ---------------------------------------------------------------------- Apply principal rotation generator about x to rotation matrix m ------------------------------------------------------------------------- */ -inline void MathExtra::rotation_generator_x(const double m[3][3], - double ans[3][3]) +inline void MathExtra::rotation_generator_x(const double m[3][3], double ans[3][3]) { ans[0][0] = 0; ans[0][1] = -m[0][2]; @@ -721,8 +687,7 @@ inline void MathExtra::rotation_generator_x(const double m[3][3], Apply principal rotation generator about y to rotation matrix m ------------------------------------------------------------------------- */ -inline void MathExtra::rotation_generator_y(const double m[3][3], - double ans[3][3]) +inline void MathExtra::rotation_generator_y(const double m[3][3], double ans[3][3]) { ans[0][0] = m[0][2]; ans[0][1] = 0; @@ -739,8 +704,7 @@ inline void MathExtra::rotation_generator_y(const double m[3][3], Apply principal rotation generator about z to rotation matrix m ------------------------------------------------------------------------- */ -inline void MathExtra::rotation_generator_z(const double m[3][3], - double ans[3][3]) +inline void MathExtra::rotation_generator_z(const double m[3][3], double ans[3][3]) { ans[0][0] = -m[0][1]; ans[0][1] = m[0][0]; @@ -753,7 +717,7 @@ inline void MathExtra::rotation_generator_z(const double m[3][3], ans[2][2] = 0; } - // set matrix to zero +// set matrix to zero inline void MathExtra::zeromat3(double m[3][3]) { @@ -771,58 +735,60 @@ inline void MathExtra::zeromat3(double **m) // add two matrices -inline void MathExtra::plus3(const double m[3][3], double **m2, - double **ans) +inline void MathExtra::plus3(const double m[3][3], double **m2, double **ans) { - ans[0][0] = m[0][0]+m2[0][0]; - ans[0][1] = m[0][1]+m2[0][1]; - ans[0][2] = m[0][2]+m2[0][2]; - ans[1][0] = m[1][0]+m2[1][0]; - ans[1][1] = m[1][1]+m2[1][1]; - ans[1][2] = m[1][2]+m2[1][2]; - ans[2][0] = m[2][0]+m2[2][0]; - ans[2][1] = m[2][1]+m2[2][1]; - ans[2][2] = m[2][2]+m2[2][2]; + ans[0][0] = m[0][0] + m2[0][0]; + ans[0][1] = m[0][1] + m2[0][1]; + ans[0][2] = m[0][2] + m2[0][2]; + ans[1][0] = m[1][0] + m2[1][0]; + ans[1][1] = m[1][1] + m2[1][1]; + ans[1][2] = m[1][2] + m2[1][2]; + ans[2][0] = m[2][0] + m2[2][0]; + ans[2][1] = m[2][1] + m2[2][1]; + ans[2][2] = m[2][2] + m2[2][2]; } // subtract two matrices -inline void MathExtra::minus3(const double m[3][3], const double m2[3][3], - double ans[3][3]) +inline void MathExtra::minus3(const double m[3][3], const double m2[3][3], double ans[3][3]) { - ans[0][0] = m[0][0]-m2[0][0]; - ans[0][1] = m[0][1]-m2[0][1]; - ans[0][2] = m[0][2]-m2[0][2]; - ans[1][0] = m[1][0]-m2[1][0]; - ans[1][1] = m[1][1]-m2[1][1]; - ans[1][2] = m[1][2]-m2[1][2]; - ans[2][0] = m[2][0]-m2[2][0]; - ans[2][1] = m[2][1]-m2[2][1]; - ans[2][2] = m[2][2]-m2[2][2]; + ans[0][0] = m[0][0] - m2[0][0]; + ans[0][1] = m[0][1] - m2[0][1]; + ans[0][2] = m[0][2] - m2[0][2]; + ans[1][0] = m[1][0] - m2[1][0]; + ans[1][1] = m[1][1] - m2[1][1]; + ans[1][2] = m[1][2] - m2[1][2]; + ans[2][0] = m[2][0] - m2[2][0]; + ans[2][1] = m[2][1] - m2[2][1]; + ans[2][2] = m[2][2] - m2[2][2]; } -inline void MathExtra::minus3(double **m, const double m2[3][3], - double ans[3][3]) +inline void MathExtra::minus3(double **m, const double m2[3][3], double ans[3][3]) { - ans[0][0] = m[0][0]-m2[0][0]; - ans[0][1] = m[0][1]-m2[0][1]; - ans[0][2] = m[0][2]-m2[0][2]; - ans[1][0] = m[1][0]-m2[1][0]; - ans[1][1] = m[1][1]-m2[1][1]; - ans[1][2] = m[1][2]-m2[1][2]; - ans[2][0] = m[2][0]-m2[2][0]; - ans[2][1] = m[2][1]-m2[2][1]; - ans[2][2] = m[2][2]-m2[2][2]; + ans[0][0] = m[0][0] - m2[0][0]; + ans[0][1] = m[0][1] - m2[0][1]; + ans[0][2] = m[0][2] - m2[0][2]; + ans[1][0] = m[1][0] - m2[1][0]; + ans[1][1] = m[1][1] - m2[1][1]; + ans[1][2] = m[1][2] - m2[1][2]; + ans[2][0] = m[2][0] - m2[2][0]; + ans[2][1] = m[2][1] - m2[2][1]; + ans[2][2] = m[2][2] - m2[2][2]; } // compute outer product of two vectors -inline void MathExtra::outer3(const double *v1, const double *v2, - double ans[3][3]) +inline void MathExtra::outer3(const double *v1, const double *v2, double ans[3][3]) { - ans[0][0] = v1[0]*v2[0]; ans[0][1] = v1[0]*v2[1]; ans[0][2] = v1[0]*v2[2]; - ans[1][0] = v1[1]*v2[0]; ans[1][1] = v1[1]*v2[1]; ans[1][2] = v1[1]*v2[2]; - ans[2][0] = v1[2]*v2[0]; ans[2][1] = v1[2]*v2[1]; ans[2][2] = v1[2]*v2[2]; + ans[0][0] = v1[0] * v2[0]; + ans[0][1] = v1[0] * v2[1]; + ans[0][2] = v1[0] * v2[2]; + ans[1][0] = v1[1] * v2[0]; + ans[1][1] = v1[1] * v2[1]; + ans[1][2] = v1[1] * v2[2]; + ans[2][0] = v1[2] * v2[0]; + ans[2][1] = v1[2] * v2[1]; + ans[2][2] = v1[2] * v2[2]; } #endif diff --git a/src/math_special.h b/src/math_special.h index cf435db281..f21e80e75f 100644 --- a/src/math_special.h +++ b/src/math_special.h @@ -31,15 +31,17 @@ namespace MathSpecial { // fast 2**x function without argument checks for little endian CPUs extern double exp2_x86(double x); -// fast e**x function for little endian CPUs, falls back to libc on other platforms + // fast e**x function for little endian CPUs, falls back to libc on other platforms extern double fm_exp(double x); // scaled error function complement exp(x*x)*erfc(x) for coul/long styles static inline double my_erfcx(const double x) { - if (x >= 0.0) return erfcx_y100(400.0/(4.0+x)); - else return 2.0*exp(x*x) - erfcx_y100(400.0/(4.0-x)); + if (x >= 0.0) + return erfcx_y100(400.0 / (4.0 + x)); + else + return 2.0 * exp(x * x) - erfcx_y100(400.0 / (4.0 - x)); } // exp(-x*x) for coul/long styles @@ -47,7 +49,7 @@ namespace MathSpecial { static inline double expmsq(double x) { x *= x; - x *= 1.4426950408889634074; // log_2(e) + x *= 1.4426950408889634074; // log_2(e) #if defined(__BYTE_ORDER__) && __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__ return (x < 1023.0) ? exp2_x86(-x) : 0.0; #else @@ -57,10 +59,10 @@ namespace MathSpecial { // x**2, use instead of pow(x,2.0) - static inline double square(const double &x) { return x*x; } + static inline double square(const double &x) { return x * x; } // x**3, use instead of pow(x,3.0) - static inline double cube(const double &x) { return x*x*x; } + static inline double cube(const double &x) { return x * x * x; } // return -1.0 for odd n, 1.0 for even n, like pow(-1.0,n) static inline double powsign(const int n) { return (n & 1) ? -1.0 : 1.0; } @@ -68,34 +70,36 @@ namespace MathSpecial { // optimized version of pow(x,n) with n being integer // up to 10x faster than pow(x,y) - static inline double powint(const double &x, const int n) { - double yy,ww; + static inline double powint(const double &x, const int n) + { + double yy, ww; if (x == 0.0) return 0.0; int nn = (n > 0) ? n : -n; ww = x; - for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww) + for (yy = 1.0; nn != 0; nn >>= 1, ww *= ww) if (nn & 1) yy *= ww; - return (n > 0) ? yy : 1.0/yy; + return (n > 0) ? yy : 1.0 / yy; } // optimized version of (sin(x)/x)**n with n being a _positive_ integer - static inline double powsinxx(const double &x, int n) { - double yy,ww; + static inline double powsinxx(const double &x, int n) + { + double yy, ww; if (x == 0.0) return 1.0; - ww = sin(x)/x; + ww = sin(x) / x; - for (yy = 1.0; n != 0; n >>= 1, ww *=ww) + for (yy = 1.0; n != 0; n >>= 1, ww *= ww) if (n & 1) yy *= ww; return yy; } -} -} +} // namespace MathSpecial +} // namespace LAMMPS_NS #endif diff --git a/src/memory.h b/src/memory.h index b3ce1aa667..b363b7ad0b 100644 --- a/src/memory.h +++ b/src/memory.h @@ -27,7 +27,7 @@ class Memory : protected Pointers { void sfree(void *); void fail(const char *); -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create/grow/destroy vecs and multidim arrays with contiguous memory blocks only use with primitive data types, e.g. 1d vec of ints, 2d array of doubles fail() prevents use with pointers, @@ -36,90 +36,92 @@ class Memory : protected Pointers { for these other cases, use smalloc/srealloc/sfree directly ------------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 1d array ------------------------------------------------------------------------- */ - template - TYPE *create(TYPE *&array, int n, const char *name) + template TYPE *create(TYPE *&array, int n, const char *name) { bigint nbytes = ((bigint) sizeof(TYPE)) * n; - array = (TYPE *) smalloc(nbytes,name); + array = (TYPE *) smalloc(nbytes, name); return array; } - template - TYPE **create(TYPE **& /*array*/, int /*n*/, const char *name) - {fail(name); return nullptr;} + template TYPE **create(TYPE **& /*array*/, int /*n*/, const char *name) + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- grow or shrink 1d array ------------------------------------------------------------------------- */ - template - TYPE *grow(TYPE *&array, int n, const char *name) + template TYPE *grow(TYPE *&array, int n, const char *name) { - if (array == nullptr) return create(array,n,name); + if (array == nullptr) return create(array, n, name); bigint nbytes = ((bigint) sizeof(TYPE)) * n; - array = (TYPE *) srealloc(array,nbytes,name); + array = (TYPE *) srealloc(array, nbytes, name); return array; } - template - TYPE **grow(TYPE **& /*array*/, int /*n*/, const char *name) - {fail(name); return nullptr;} + template TYPE **grow(TYPE **& /*array*/, int /*n*/, const char *name) + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- destroy a 1d array ------------------------------------------------------------------------- */ - template - void destroy(TYPE *&array) { + template void destroy(TYPE *&array) + { sfree(array); array = nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 1d array with index from nlo to nhi inclusive cannot grow it ------------------------------------------------------------------------- */ - template - TYPE *create1d_offset(TYPE *&array, int nlo, int nhi, const char *name) + template TYPE *create1d_offset(TYPE *&array, int nlo, int nhi, const char *name) { - bigint nbytes = ((bigint) sizeof(TYPE)) * (nhi-nlo+1); - array = (TYPE *) smalloc(nbytes,name); + bigint nbytes = ((bigint) sizeof(TYPE)) * (nhi - nlo + 1); + array = (TYPE *) smalloc(nbytes, name); array -= nlo; return array; } template TYPE **create1d_offset(TYPE **& /*array*/, int /*nlo*/, int /*nhi*/, const char *name) - {fail(name); return nullptr;} + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- destroy a 1d array with index offset ------------------------------------------------------------------------- */ - template - void destroy1d_offset(TYPE *&array, int offset) + template void destroy1d_offset(TYPE *&array, int offset) { if (array) sfree(&array[offset]); array = nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 2d array ------------------------------------------------------------------------- */ - template - TYPE **create(TYPE **&array, int n1, int n2, const char *name) + template TYPE **create(TYPE **&array, int n1, int n2, const char *name) { - bigint nbytes = ((bigint) sizeof(TYPE)) * n1*n2; - TYPE *data = (TYPE *) smalloc(nbytes,name); + bigint nbytes = ((bigint) sizeof(TYPE)) * n1 * n2; + TYPE *data = (TYPE *) smalloc(nbytes, name); nbytes = ((bigint) sizeof(TYPE *)) * n1; - array = (TYPE **) smalloc(nbytes,name); + array = (TYPE **) smalloc(nbytes, name); bigint n = 0; for (int i = 0; i < n1; i++) { @@ -131,22 +133,24 @@ class Memory : protected Pointers { template TYPE ***create(TYPE ***& /*array*/, int /*n1*/, int /*n2*/, const char *name) - {fail(name); return nullptr;} + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- grow or shrink 1st dim of a 2d array last dim must stay the same ------------------------------------------------------------------------- */ - template - TYPE **grow(TYPE **&array, int n1, int n2, const char *name) + template TYPE **grow(TYPE **&array, int n1, int n2, const char *name) { - if (array == nullptr) return create(array,n1,n2,name); + if (array == nullptr) return create(array, n1, n2, name); - bigint nbytes = ((bigint) sizeof(TYPE)) * n1*n2; - TYPE *data = (TYPE *) srealloc(array[0],nbytes,name); + bigint nbytes = ((bigint) sizeof(TYPE)) * n1 * n2; + TYPE *data = (TYPE *) srealloc(array[0], nbytes, name); nbytes = ((bigint) sizeof(TYPE *)) * n1; - array = (TYPE **) srealloc(array,nbytes,name); + array = (TYPE **) srealloc(array, nbytes, name); bigint n = 0; for (int i = 0; i < n1; i++) { @@ -158,14 +162,16 @@ class Memory : protected Pointers { template TYPE ***grow(TYPE ***& /*array*/, int /*n1*/, int /*n2*/, const char *name) - {fail(name); return nullptr;} + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- destroy a 2d array ------------------------------------------------------------------------- */ - template - void destroy(TYPE **&array) + template void destroy(TYPE **&array) { if (array == nullptr) return; sfree(array[0]); @@ -173,20 +179,19 @@ class Memory : protected Pointers { array = nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 2d array with a ragged 2nd dimension ------------------------------------------------------------------------- */ - template - TYPE **create_ragged(TYPE **&array, int n1, int *n2, const char *name) + template TYPE **create_ragged(TYPE **&array, int n1, int *n2, const char *name) { bigint n2sum = 0; for (int i = 0; i < n1; i++) n2sum += n2[i]; bigint nbytes = ((bigint) sizeof(TYPE)) * n2sum; - TYPE *data = (TYPE *) smalloc(nbytes,name); + TYPE *data = (TYPE *) smalloc(nbytes, name); nbytes = ((bigint) sizeof(TYPE *)) * n1; - array = (TYPE **) smalloc(nbytes,name); + array = (TYPE **) smalloc(nbytes, name); bigint n = 0; for (int i = 0; i < n1; i++) { @@ -198,33 +203,38 @@ class Memory : protected Pointers { template TYPE ***create_ragged(TYPE ***& /*array*/, int /*n1*/, int * /*n2*/, const char *name) - {fail(name); return nullptr;} + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 2d array with 2nd index from n2lo to n2hi inclusive cannot grow it ------------------------------------------------------------------------- */ template - TYPE **create2d_offset(TYPE **&array, int n1, int n2lo, int n2hi, - const char *name) + TYPE **create2d_offset(TYPE **&array, int n1, int n2lo, int n2hi, const char *name) { int n2 = n2hi - n2lo + 1; - create(array,n1,n2,name); + create(array, n1, n2, name); for (int i = 0; i < n1; i++) array[i] -= n2lo; return array; } template TYPE ***create2d_offset(TYPE ***& /*array*/, int /*n1*/, int /*n2lo*/, int /*n2hi*/, - const char *name) {fail(name); return nullptr;} + const char *name) + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- destroy a 2d array with 2nd index offset ------------------------------------------------------------------------- */ - template - void destroy2d_offset(TYPE **&array, int offset) + template void destroy2d_offset(TYPE **&array, int offset) { if (array == nullptr) return; sfree(&array[0][offset]); @@ -232,28 +242,27 @@ class Memory : protected Pointers { array = nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 3d array ------------------------------------------------------------------------- */ - template - TYPE ***create(TYPE ***&array, int n1, int n2, int n3, const char *name) + template TYPE ***create(TYPE ***&array, int n1, int n2, int n3, const char *name) { - bigint nbytes = ((bigint) sizeof(TYPE)) * n1*n2*n3; - TYPE *data = (TYPE *) smalloc(nbytes,name); - nbytes = ((bigint) sizeof(TYPE *)) * n1*n2; - TYPE **plane = (TYPE **) smalloc(nbytes,name); + bigint nbytes = ((bigint) sizeof(TYPE)) * n1 * n2 * n3; + TYPE *data = (TYPE *) smalloc(nbytes, name); + nbytes = ((bigint) sizeof(TYPE *)) * n1 * n2; + TYPE **plane = (TYPE **) smalloc(nbytes, name); nbytes = ((bigint) sizeof(TYPE **)) * n1; - array = (TYPE ***) smalloc(nbytes,name); + array = (TYPE ***) smalloc(nbytes, name); - int i,j; + int i, j; bigint m; bigint n = 0; for (i = 0; i < n1; i++) { m = ((bigint) i) * n2; array[i] = &plane[m]; for (j = 0; j < n2; j++) { - plane[m+j] = &data[n]; + plane[m + j] = &data[n]; n += n3; } } @@ -262,33 +271,35 @@ class Memory : protected Pointers { template TYPE ****create(TYPE ****& /*array*/, int /*n1*/, int /*n2*/, int /*n3*/, const char *name) - {fail(name); return nullptr;} + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- grow or shrink 1st dim of a 3d array last 2 dims must stay the same ------------------------------------------------------------------------- */ - template - TYPE ***grow(TYPE ***&array, int n1, int n2, int n3, const char *name) + template TYPE ***grow(TYPE ***&array, int n1, int n2, int n3, const char *name) { - if (array == nullptr) return create(array,n1,n2,n3,name); + if (array == nullptr) return create(array, n1, n2, n3, name); - bigint nbytes = ((bigint) sizeof(TYPE)) * n1*n2*n3; - TYPE *data = (TYPE *) srealloc(array[0][0],nbytes,name); - nbytes = ((bigint) sizeof(TYPE *)) * n1*n2; - TYPE **plane = (TYPE **) srealloc(array[0],nbytes,name); + bigint nbytes = ((bigint) sizeof(TYPE)) * n1 * n2 * n3; + TYPE *data = (TYPE *) srealloc(array[0][0], nbytes, name); + nbytes = ((bigint) sizeof(TYPE *)) * n1 * n2; + TYPE **plane = (TYPE **) srealloc(array[0], nbytes, name); nbytes = ((bigint) sizeof(TYPE **)) * n1; - array = (TYPE ***) srealloc(array,nbytes,name); + array = (TYPE ***) srealloc(array, nbytes, name); - int i,j; + int i, j; bigint m; bigint n = 0; for (i = 0; i < n1; i++) { m = ((bigint) i) * n2; array[i] = &plane[m]; for (j = 0; j < n2; j++) { - plane[m+j] = &data[n]; + plane[m + j] = &data[n]; n += n3; } } @@ -297,14 +308,16 @@ class Memory : protected Pointers { template TYPE ****grow(TYPE ****& /*array*/, int /*n1*/, int /*n2*/, int /*n3*/, const char *name) - {fail(name); return nullptr;} + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- destroy a 3d array ------------------------------------------------------------------------- */ - template - void destroy(TYPE ***&array) + template void destroy(TYPE ***&array) { if (array == nullptr) return; sfree(array[0][0]); @@ -313,32 +326,33 @@ class Memory : protected Pointers { array = nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 3d array with 1st index from n1lo to n1hi inclusive cannot grow it ------------------------------------------------------------------------- */ template - TYPE ***create3d_offset(TYPE ***&array, int n1lo, int n1hi, - int n2, int n3, const char *name) + TYPE ***create3d_offset(TYPE ***&array, int n1lo, int n1hi, int n2, int n3, const char *name) { int n1 = n1hi - n1lo + 1; - create(array,n1,n2,n3,name); + create(array, n1, n2, n3, name); array -= n1lo; return array; } template - TYPE ****create3d_offset(TYPE ****& /*array*/, int /*n1lo*/, int /*n1hi*/, - int /*n2*/, int /*n3*/, const char *name) - {fail(name); return nullptr;} + TYPE ****create3d_offset(TYPE ****& /*array*/, int /*n1lo*/, int /*n1hi*/, int /*n2*/, int /*n3*/, + const char *name) + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- free a 3d array with 1st index offset ------------------------------------------------------------------------- */ - template - void destroy3d_offset(TYPE ***&array, int offset) + template void destroy3d_offset(TYPE ***&array, int offset) { if (array == nullptr) return; sfree(&array[offset][0][0]); @@ -347,7 +361,7 @@ class Memory : protected Pointers { array = nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 3d array with 1st index from n1lo to n1hi inclusive, 2nd index from n2lo to n2hi inclusive, @@ -356,14 +370,13 @@ class Memory : protected Pointers { ------------------------------------------------------------------------- */ template - TYPE ***create3d_offset(TYPE ***&array, int n1lo, int n1hi, - int n2lo, int n2hi, int n3lo, int n3hi, - const char *name) + TYPE ***create3d_offset(TYPE ***&array, int n1lo, int n1hi, int n2lo, int n2hi, int n3lo, + int n3hi, const char *name) { int n1 = n1hi - n1lo + 1; int n2 = n2hi - n2lo + 1; int n3 = n3hi - n3lo + 1; - create(array,n1,n2,n3,name); + create(array, n1, n2, n3, name); bigint m = ((bigint) n1) * n2; for (bigint i = 0; i < m; i++) array[0][i] -= n3lo; @@ -373,18 +386,19 @@ class Memory : protected Pointers { } template - TYPE ****create3d_offset(TYPE ****& /*array*/, int /*n1lo*/, int /*n1hi*/, - int /*n2lo*/, int /*n2hi*/, int /*n3lo*/, int /*n3hi*/, - const char *name) - {fail(name); return nullptr;} + TYPE ****create3d_offset(TYPE ****& /*array*/, int /*n1lo*/, int /*n1hi*/, int /*n2lo*/, + int /*n2hi*/, int /*n3lo*/, int /*n3hi*/, const char *name) + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- free a 3d array with all 3 indices offset ------------------------------------------------------------------------- */ template - void destroy3d_offset(TYPE ***&array, - int n1_offset, int n2_offset, int n3_offset) + void destroy3d_offset(TYPE ***&array, int n1_offset, int n2_offset, int n3_offset) { if (array == nullptr) return; sfree(&array[n1_offset][n2_offset][n3_offset]); @@ -393,35 +407,34 @@ class Memory : protected Pointers { array = nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 4d array ------------------------------------------------------------------------- */ template - TYPE ****create(TYPE ****&array, int n1, int n2, int n3, int n4, - const char *name) + TYPE ****create(TYPE ****&array, int n1, int n2, int n3, int n4, const char *name) { - bigint nbytes = ((bigint) sizeof(TYPE)) * n1*n2*n3*n4; - TYPE *data = (TYPE *) smalloc(nbytes,name); - nbytes = ((bigint) sizeof(TYPE *)) * n1*n2*n3; - TYPE **cube = (TYPE **) smalloc(nbytes,name); - nbytes = ((bigint) sizeof(TYPE **)) * n1*n2; - TYPE ***plane = (TYPE ***) smalloc(nbytes,name); + bigint nbytes = ((bigint) sizeof(TYPE)) * n1 * n2 * n3 * n4; + TYPE *data = (TYPE *) smalloc(nbytes, name); + nbytes = ((bigint) sizeof(TYPE *)) * n1 * n2 * n3; + TYPE **cube = (TYPE **) smalloc(nbytes, name); + nbytes = ((bigint) sizeof(TYPE **)) * n1 * n2; + TYPE ***plane = (TYPE ***) smalloc(nbytes, name); nbytes = ((bigint) sizeof(TYPE ***)) * n1; - array = (TYPE ****) smalloc(nbytes,name); + array = (TYPE ****) smalloc(nbytes, name); - bigint i,j,k; - bigint m1,m2; + bigint i, j, k; + bigint m1, m2; bigint n = 0; for (i = 0; i < n1; i++) { m2 = i * n2; array[i] = &plane[m2]; for (j = 0; j < n2; j++) { m1 = i * n2 + j; - m2 = i * n2*n3 + j*n3; + m2 = i * n2 * n3 + j * n3; plane[m1] = &cube[m2]; for (k = 0; k < n3; k++) { - m1 = i * n2*n3 + j*n3 + k; + m1 = i * n2 * n3 + j * n3 + k; cube[m1] = &data[n]; n += n4; } @@ -433,61 +446,63 @@ class Memory : protected Pointers { template TYPE *****create(TYPE *****& /*array*/, int /*n1*/, int /*n2*/, int /*n3*/, int /*n4*/, const char *name) - {fail(name); return nullptr;} + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- grow or shrink 1st dim of a 4d array last 3 dims must stay the same ------------------------------------------------------------------------- */ template - TYPE ****grow(TYPE ****&array, int n1, int n2, int n3, int n4, - const char *name) + TYPE ****grow(TYPE ****&array, int n1, int n2, int n3, int n4, const char *name) { - if (array == nullptr) return create(array, n1, n2, n3, n4, name); + if (array == nullptr) return create(array, n1, n2, n3, n4, name); - bigint nbytes = ((bigint) sizeof(TYPE)) * n1*n2*n3*n4; - TYPE *data = (TYPE *)srealloc(array[0][0][0], nbytes, name); - nbytes = ((bigint) sizeof(TYPE *)) * n1*n2*n3; - TYPE **cube = (TYPE **)srealloc(array[0][0], nbytes, name); - nbytes = ((bigint) sizeof(TYPE **)) * n1*n2; - TYPE ***plane = (TYPE ***)srealloc(array[0], nbytes, name); - nbytes = ((bigint) sizeof(TYPE ***)) * n1; - array = (TYPE ****)srealloc(array, nbytes, name); + bigint nbytes = ((bigint) sizeof(TYPE)) * n1 * n2 * n3 * n4; + TYPE *data = (TYPE *) srealloc(array[0][0][0], nbytes, name); + nbytes = ((bigint) sizeof(TYPE *)) * n1 * n2 * n3; + TYPE **cube = (TYPE **) srealloc(array[0][0], nbytes, name); + nbytes = ((bigint) sizeof(TYPE **)) * n1 * n2; + TYPE ***plane = (TYPE ***) srealloc(array[0], nbytes, name); + nbytes = ((bigint) sizeof(TYPE ***)) * n1; + array = (TYPE ****) srealloc(array, nbytes, name); - int i, j, k; - bigint m1, m2; - bigint n = 0; - for (i = 0; i < n1; i++) { - m2 = ((bigint)i) * n2; - array[i] = &plane[m2]; - for (j = 0; j < n2; j++) { - m1 = ((bigint)i) * n2 + j; - m2 = ((bigint)i) * n2*n3 + j*n3; - plane[m1] = &cube[m2]; - for (k = 0; k < n3; k++) { - m1 = ((bigint)i) * n2*n3 + j*n3 + k; - cube[m1] = &data[n]; - n += n4; - } - } - } - return array; + int i, j, k; + bigint m1, m2; + bigint n = 0; + for (i = 0; i < n1; i++) { + m2 = ((bigint) i) * n2; + array[i] = &plane[m2]; + for (j = 0; j < n2; j++) { + m1 = ((bigint) i) * n2 + j; + m2 = ((bigint) i) * n2 * n3 + j * n3; + plane[m1] = &cube[m2]; + for (k = 0; k < n3; k++) { + m1 = ((bigint) i) * n2 * n3 + j * n3 + k; + cube[m1] = &data[n]; + n += n4; + } + } + } + return array; } template TYPE *****grow(TYPE *****& /*array*/, int /*n1*/, int /*n2*/, int /*n3*/, int /*n4*/, - const char *name) + const char *name) { - fail(name); return nullptr; + fail(name); + return nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- destroy a 4d array ------------------------------------------------------------------------- */ - template - void destroy(TYPE ****&array) + template void destroy(TYPE ****&array) { if (array == nullptr) return; sfree(array[0][0][0]); @@ -497,7 +512,7 @@ class Memory : protected Pointers { array = nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 4d array with indices 2nd index from n2lo to n2hi inclusive 3rd index from n3lo to n3hi inclusive @@ -506,36 +521,36 @@ class Memory : protected Pointers { ------------------------------------------------------------------------- */ template - TYPE ****create4d_offset(TYPE ****&array, int n1, int n2lo, int n2hi, - int n3lo, int n3hi, int n4lo, int n4hi, - const char *name) + TYPE ****create4d_offset(TYPE ****&array, int n1, int n2lo, int n2hi, int n3lo, int n3hi, + int n4lo, int n4hi, const char *name) { int n2 = n2hi - n2lo + 1; int n3 = n3hi - n3lo + 1; int n4 = n4hi - n4lo + 1; - create(array,n1,n2,n3,n4,name); + create(array, n1, n2, n3, n4, name); bigint m = ((bigint) n1) * n2 * n3; for (bigint i = 0; i < m; i++) array[0][0][i] -= n4lo; m = ((bigint) n1) * n2; - for (bigint i = 0; i < m; i++) array [0][i] -= n3lo; + for (bigint i = 0; i < m; i++) array[0][i] -= n3lo; for (int i = 0; i < n1; i++) array[i] -= n2lo; return array; } template TYPE ****create4d_offset(TYPE *****& /*array*/, int /*n1*/, int /*n2lo*/, int /*n2hi*/, - int /*n3lo*/, int /*n3hi*/, int /*n4lo*/, int /*n4hi*/, - const char *name) - {fail(name); return nullptr;} + int /*n3lo*/, int /*n3hi*/, int /*n4lo*/, int /*n4hi*/, const char *name) + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- free a 4d array with indices 2,3, and 4 offset ------------------------------------------------------------------------- */ template - void destroy4d_offset(TYPE ****&array, - int n2_offset, int n3_offset, int n4_offset) + void destroy4d_offset(TYPE ****&array, int n2_offset, int n3_offset, int n4_offset) { if (array == nullptr) return; sfree(&array[0][n2_offset][n3_offset][n4_offset]); @@ -545,43 +560,40 @@ class Memory : protected Pointers { array = nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- create a 5d array ------------------------------------------------------------------------- */ template - TYPE *****create(TYPE *****&array, int n1, int n2, int n3, int n4, - int n5, const char *name) + TYPE *****create(TYPE *****&array, int n1, int n2, int n3, int n4, int n5, const char *name) { - bigint nbytes = ((bigint) sizeof(TYPE)) * n1*n2*n3*n4*n5; - TYPE *data = (TYPE *) smalloc(nbytes,name); - nbytes = ((bigint) sizeof(TYPE *)) * n1*n2*n3*n4; - TYPE **level4 = (TYPE **) smalloc(nbytes,name); - nbytes = ((bigint) sizeof(TYPE **)) * n1*n2*n3; - TYPE ***level3 = (TYPE ***) smalloc(nbytes,name); - nbytes = ((bigint) sizeof(TYPE ***)) * n1*n2; - TYPE ****level2 = (TYPE ****) smalloc(nbytes,name); + bigint nbytes = ((bigint) sizeof(TYPE)) * n1 * n2 * n3 * n4 * n5; + TYPE *data = (TYPE *) smalloc(nbytes, name); + nbytes = ((bigint) sizeof(TYPE *)) * n1 * n2 * n3 * n4; + TYPE **level4 = (TYPE **) smalloc(nbytes, name); + nbytes = ((bigint) sizeof(TYPE **)) * n1 * n2 * n3; + TYPE ***level3 = (TYPE ***) smalloc(nbytes, name); + nbytes = ((bigint) sizeof(TYPE ***)) * n1 * n2; + TYPE ****level2 = (TYPE ****) smalloc(nbytes, name); nbytes = ((bigint) sizeof(TYPE ****)) * n1; - array = (TYPE *****) smalloc(nbytes,name); + array = (TYPE *****) smalloc(nbytes, name); - int i,j,k,l; - bigint m1,m2; + int i, j, k, l; + bigint m1, m2; bigint n = 0; for (i = 0; i < n1; i++) { m2 = ((bigint) i) * n2; array[i] = &level2[m2]; for (j = 0; j < n2; j++) { m1 = ((bigint) i) * n2 + j; - m2 = ((bigint) i) * n2*n3 + ((bigint) j) * n3; + m2 = ((bigint) i) * n2 * n3 + ((bigint) j) * n3; level2[m1] = &level3[m2]; for (k = 0; k < n3; k++) { - m1 = ((bigint) i) * n2*n3 + ((bigint) j) * n3 + k; - m2 = ((bigint) i) * n2*n3*n4 + - ((bigint) j) * n3*n4 + ((bigint) k) * n4; + m1 = ((bigint) i) * n2 * n3 + ((bigint) j) * n3 + k; + m2 = ((bigint) i) * n2 * n3 * n4 + ((bigint) j) * n3 * n4 + ((bigint) k) * n4; level3[m1] = &level4[m2]; for (l = 0; l < n4; l++) { - m1 = ((bigint) i) * n2*n3*n4 + - ((bigint) j) * n3*n4 + ((bigint) k) * n4 + l; + m1 = ((bigint) i) * n2 * n3 * n4 + ((bigint) j) * n3 * n4 + ((bigint) k) * n4 + l; level4[m1] = &data[n]; n += n5; } @@ -594,14 +606,16 @@ class Memory : protected Pointers { template TYPE ******create(TYPE ******& /*array*/, int /*n1*/, int /*n2*/, int /*n3*/, int /*n4*/, int /*n5*/, const char *name) - {fail(name); return nullptr;} + { + fail(name); + return nullptr; + } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- destroy a 5d array ------------------------------------------------------------------------- */ - template - void destroy(TYPE *****&array) + template void destroy(TYPE *****&array) { if (array == nullptr) return; sfree(array[0][0][0][0]); @@ -612,50 +626,46 @@ class Memory : protected Pointers { array = nullptr; } -/* ---------------------------------------------------------------------- + /* ---------------------------------------------------------------------- memory usage of arrays, including pointers ------------------------------------------------------------------------- */ - template - double usage(TYPE *array, int n) + template double usage(TYPE *array, int n) { (void) array; double bytes = ((double) sizeof(TYPE)) * n; return bytes; } - template - double usage(TYPE **array, int n1, int n2) + template double usage(TYPE **array, int n1, int n2) { (void) array; - double bytes = ((double) sizeof(TYPE)) * n1*n2; + double bytes = ((double) sizeof(TYPE)) * n1 * n2; bytes += ((double) sizeof(TYPE *)) * n1; return bytes; } - template - double usage(TYPE ***array, int n1, int n2, int n3) + template double usage(TYPE ***array, int n1, int n2, int n3) { (void) array; - double bytes = ((double) sizeof(TYPE)) * n1*n2*n3; - bytes += ((double) sizeof(TYPE *)) * n1*n2; + double bytes = ((double) sizeof(TYPE)) * n1 * n2 * n3; + bytes += ((double) sizeof(TYPE *)) * n1 * n2; bytes += ((double) sizeof(TYPE **)) * n1; return bytes; } - template - double usage(TYPE ****array, int n1, int n2, int n3, int n4) + template double usage(TYPE ****array, int n1, int n2, int n3, int n4) { (void) array; - double bytes = ((double) sizeof(TYPE)) * n1*n2*n3*n4; - bytes += ((double) sizeof(TYPE *)) * n1*n2*n3; - bytes += ((double) sizeof(TYPE **)) * n1*n2; + double bytes = ((double) sizeof(TYPE)) * n1 * n2 * n3 * n4; + bytes += ((double) sizeof(TYPE *)) * n1 * n2 * n3; + bytes += ((double) sizeof(TYPE **)) * n1 * n2; bytes += ((double) sizeof(TYPE ***)) * n1; return bytes; } }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/min.h b/src/min.h index 5d94519e5a..96f6316f35 100644 --- a/src/min.h +++ b/src/min.h @@ -14,36 +14,36 @@ #ifndef LMP_MIN_H #define LMP_MIN_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class Min : protected Pointers { public: - double einitial,efinal,eprevious; - double fnorm2_init,fnorminf_init,fnorm2_final,fnorminf_final; + double einitial, efinal, eprevious; + double fnorm2_init, fnorminf_init, fnorm2_final, fnorminf_final; double alpha_final; - int niter,neval; + int niter, neval; int stop_condition; char *stopstr; - int searchflag; // 0 if damped dynamics, 1 if sub-cycles on local search + int searchflag; // 0 if damped dynamics, 1 if sub-cycles on local search Min(class LAMMPS *); virtual ~Min(); virtual void init(); - virtual void setup(int flag=1); + virtual void setup(int flag = 1); virtual void setup_minimal(int); virtual void run(int); void cleanup(); int request(class Pair *, int, double); - virtual double memory_usage() {return 0;} + virtual double memory_usage() { return 0; } void modify_params(int, char **); - virtual int modify_param(int, char **) {return 0;} + virtual int modify_param(int, char **) { return 0; } virtual double fnorm_sqr(); virtual double fnorm_inf(); virtual double fnorm_max(); - enum{TWO,MAX,INF}; + enum { TWO, MAX, INF }; // methods for spin minimizers double total_torque(); @@ -56,74 +56,86 @@ class Min : protected Pointers { virtual int iterate(int) = 0; // possible return values of iterate() method - enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE, - ZEROQUAD,TRSMALL,INTERROR,TIMEOUT,MAXVDOTF}; + enum { + MAXITER, + MAXEVAL, + ETOL, + FTOL, + DOWNHILL, + ZEROALPHA, + ZEROFORCE, + ZEROQUAD, + TRSMALL, + INTERROR, + TIMEOUT, + MAXVDOTF + }; protected: - int eflag,vflag; // flags for energy/virial computation - int virial_style; // compute virial explicitly or implicitly - int external_force_clear; // clear forces locally or externally + int eflag, vflag; // flags for energy/virial computation + int virial_style; // compute virial explicitly or implicitly + int external_force_clear; // clear forces locally or externally - double dmax; // max dist to move any atom in one step - int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero - // 3 = spin_cubic, 4 = spin_none + double dmax; // max dist to move any atom in one step + int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero + // 3 = spin_cubic, 4 = spin_none - int normstyle; // TWO, MAX or INF flag for force norm evaluation + int normstyle; // TWO, MAX or INF flag for force norm evaluation - double dtinit; // store the default timestep + double dtinit; // store the default timestep // only for minimize style fire2 - int delaystep; // minium steps of dynamics - double dtgrow,dtshrink; // timestep increase, decrease - double alpha0,alphashrink; // mixing velocities+forces coefficient - double tmax,tmin; // timestep multiplicators max, min - int integrator; // Newton integration: euler, leapfrog, verlet... - int halfstepback_flag; // half step backward when v.f <= 0.0 - int delaystep_start_flag; // delay the initial dt_shrink - int max_vdotf_negatif; // maximum iteration with v.f > 0.0 + int delaystep; // minium steps of dynamics + double dtgrow, dtshrink; // timestep increase, decrease + double alpha0, alphashrink; // mixing velocities+forces coefficient + double tmax, tmin; // timestep multiplicators max, min + int integrator; // Newton integration: euler, leapfrog, verlet... + int halfstepback_flag; // half step backward when v.f <= 0.0 + int delaystep_start_flag; // delay the initial dt_shrink + int max_vdotf_negatif; // maximum iteration with v.f > 0.0 - int nelist_global,nelist_atom; // # of PE,virial computes to check - int nvlist_global,nvlist_atom,ncvlist_atom; - class Compute **elist_global; // lists of PE,virial Computes + int nelist_global, nelist_atom; // # of PE,virial computes to check + int nvlist_global, nvlist_atom, ncvlist_atom; + class Compute **elist_global; // lists of PE,virial Computes class Compute **elist_atom; class Compute **vlist_global; class Compute **vlist_atom; class Compute **cvlist_atom; - int triclinic; // 0 if domain is orthog, 1 if triclinic + int triclinic; // 0 if domain is orthog, 1 if triclinic int pairflag; - int torqueflag,extraflag; + int torqueflag, extraflag; - int pair_compute_flag; // 0 if pair->compute is skipped - int kspace_compute_flag; // 0 if kspace->compute is skipped + int pair_compute_flag; // 0 if pair->compute is skipped + int kspace_compute_flag; // 0 if kspace->compute is skipped - int narray; // # of arrays stored by fix_minimize - class FixMinimize *fix_minimize; // fix that stores auxiliary data + int narray; // # of arrays stored by fix_minimize + class FixMinimize *fix_minimize; // fix that stores auxiliary data - class Compute *pe_compute; // compute for potential energy - double ecurrent; // current potential energy + class Compute *pe_compute; // compute for potential energy + double ecurrent; // current potential energy - bigint ndoftotal; // total dof for entire problem + bigint ndoftotal; // total dof for entire problem - int nvec; // local atomic dof = length of xvec - double *xvec; // variables for atomic dof, as 1d vector - double *fvec; // force vector for atomic dof, as 1d vector + int nvec; // local atomic dof = length of xvec + double *xvec; // variables for atomic dof, as 1d vector + double *fvec; // force vector for atomic dof, as 1d vector - int nextra_global; // # of extra global dof due to fixes - double *fextra; // force vector for extra global dof - // xextra is stored by fix + int nextra_global; // # of extra global dof due to fixes + double *fextra; // force vector for extra global dof + // xextra is stored by fix - int nextra_atom; // # of extra per-atom variables - double **xextra_atom; // ptr to the variable - double **fextra_atom; // ptr to the force on the variable - int *extra_peratom; // # of values in variable, e.g. 3 in x - int *extra_nlen; // total local length of variable, e.g 3*nlocal - double *extra_max; // max allowed change per iter for atom's var - class Pair **requestor; // Pair that stores/manipulates the variable + int nextra_atom; // # of extra per-atom variables + double **xextra_atom; // ptr to the variable + double **fextra_atom; // ptr to the force on the variable + int *extra_peratom; // # of values in variable, e.g. 3 in x + int *extra_nlen; // total local length of variable, e.g 3*nlocal + double *extra_max; // max allowed change per iter for atom's var + class Pair **requestor; // Pair that stores/manipulates the variable - int kokkosable; // 1 if this min style supports Kokkos + int kokkosable; // 1 if this min style supports Kokkos - int neigh_every,neigh_delay,neigh_dist_check; // neighboring params + int neigh_every, neigh_delay, neigh_dist_check; // neighboring params virtual double energy_force(int); virtual void force_clear(); @@ -134,7 +146,7 @@ class Min : protected Pointers { char *stopstrings(int); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/min_cg.h b/src/min_cg.h index cc00047911..2685a4224b 100644 --- a/src/min_cg.h +++ b/src/min_cg.h @@ -30,7 +30,7 @@ class MinCG : public MinLineSearch { int iterate(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/min_fire.h b/src/min_fire.h index f5061a1b13..507dace2a0 100644 --- a/src/min_fire.h +++ b/src/min_fire.h @@ -34,13 +34,13 @@ class MinFire : public Min { int iterate(int); private: - double dt,dtmax,dtmin; + double dt, dtmax, dtmin; double alpha; - bigint last_negative,ntimestep_start; - int vdotf_negatif,flagv0; + bigint last_negative, ntimestep_start; + int vdotf_negatif, flagv0; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/min_fire_old.h b/src/min_fire_old.h index 55246bba7a..28396a67fa 100644 --- a/src/min_fire_old.h +++ b/src/min_fire_old.h @@ -34,12 +34,12 @@ class MinFireOld : public Min { int iterate(int); private: - double dt,dtmax; + double dt, dtmax; double alpha; bigint last_negative; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/min_hftn.h b/src/min_hftn.h index 83c43e395f..fe789dd346 100644 --- a/src/min_hftn.h +++ b/src/min_hftn.h @@ -22,106 +22,72 @@ MinimizeStyle(hftn,MinHFTN); #include "min.h" -namespace LAMMPS_NS -{ +namespace LAMMPS_NS { -class MinHFTN : public Min -{ - public: - - MinHFTN (LAMMPS *); - ~MinHFTN (void); +class MinHFTN : public Min { + public: + MinHFTN(LAMMPS *); + ~MinHFTN(void); void init(); void setup_style(); void reset_vectors(); - int iterate (int); - - private: + int iterate(int); + private: //---- THE ALGORITHM NEEDS TO STORE THIS MANY ATOM-BASED VECTORS, //---- IN ADDITION TO ATOM POSITIONS AND THE FORCE VECTOR. enum { - VEC_XK=0, //-- ATOM POSITIONS AT SUBITER START - VEC_CG_P, //-- STEP p IN CG SUBITER - VEC_CG_D, //-- DIRECTION d IN CG SUBITER - VEC_CG_HD, //-- HESSIAN-VECTOR PRODUCT Hd - VEC_CG_R, //-- RESIDUAL r IN CG SUBITER - VEC_DIF1, //-- FOR FINITE DIFFERENCING - VEC_DIF2, //-- FOR FINITE DIFFERENCING + VEC_XK = 0, //-- ATOM POSITIONS AT SUBITER START + VEC_CG_P, //-- STEP p IN CG SUBITER + VEC_CG_D, //-- DIRECTION d IN CG SUBITER + VEC_CG_HD, //-- HESSIAN-VECTOR PRODUCT Hd + VEC_CG_R, //-- RESIDUAL r IN CG SUBITER + VEC_DIF1, //-- FOR FINITE DIFFERENCING + VEC_DIF2, //-- FOR FINITE DIFFERENCING NUM_HFTN_ATOM_BASED_VECTORS }; //---- ATOM-BASED STORAGE VECTORS. - double * _daAVectors[NUM_HFTN_ATOM_BASED_VECTORS]; - double ** _daExtraAtom[NUM_HFTN_ATOM_BASED_VECTORS]; + double *_daAVectors[NUM_HFTN_ATOM_BASED_VECTORS]; + double **_daExtraAtom[NUM_HFTN_ATOM_BASED_VECTORS]; //---- GLOBAL DOF STORAGE. ELEMENT [0] IS X0 (XK), NOT USED IN THIS ARRAY. - double * _daExtraGlobal[NUM_HFTN_ATOM_BASED_VECTORS]; + double *_daExtraGlobal[NUM_HFTN_ATOM_BASED_VECTORS]; - int _nNumUnknowns; - FILE * _fpPrint; + int _nNumUnknowns; + FILE *_fpPrint; - int execute_hftn_ (const bool bPrintProgress, - const double dInitialEnergy, - const double dInitialForce2, - double & dFinalEnergy, - double & dFinalForce2); - bool compute_inner_cg_step_ (const double dTrustRadius, - const double dForceTol, - const int nMaxEvals, - const bool bHaveEvalAtXin, - const double dEnergyAtXin, - const double dForce2AtXin, - double & dEnergyAtXout, - double & dForce2AtXout, - int & nStepType, - double & dStepLength2, - double & dStepLengthInf); - double calc_xinf_using_mpi_ (void) const; - double calc_dot_prod_using_mpi_ (const int nIx1, - const int nIx2) const; - double calc_grad_dot_v_using_mpi_ (const int nIx) const; - void calc_dhd_dd_using_mpi_ (double & dDHD, - double & dDD) const; - void calc_ppnew_pdold_using_mpi_ (double & dPnewDotPnew, - double & dPoldDotD) const; - void calc_plengths_using_mpi_ (double & dStepLength2, - double & dStepLengthInf) const; - bool step_exceeds_TR_ (const double dTrustRadius, - const double dPP, - const double dPD, - const double dDD, - double & dTau) const; - bool step_exceeds_DMAX_ (void) const; - void adjust_step_to_tau_ (const double tau); - double compute_to_tr_ (const double dPP, - const double dPD, - const double dDD, - const double dTrustRadius, - const bool bConsiderBothRoots, - const double dDHD, - const double dPdotHD, - const double dGradDotD) const; - void evaluate_dir_der_ (const bool bUseForwardDiffs, - const int nIxDir, - const int nIxResult, - const bool bEvaluateAtX, - double & dNewEnergy); - void open_hftn_print_file_ (void); - void hftn_print_line_ (const bool bIsStepAccepted, - const int nIteration, - const int nTotalEvals, - const double dEnergy, - const double dForce2, - const int nStepType, - const double dTrustRadius, - const double dStepLength2, - const double dActualRed, - const double dPredictedRed) const; - void close_hftn_print_file_ (void); + int execute_hftn_(const bool bPrintProgress, const double dInitialEnergy, + const double dInitialForce2, double &dFinalEnergy, double &dFinalForce2); + bool compute_inner_cg_step_(const double dTrustRadius, const double dForceTol, + const int nMaxEvals, const bool bHaveEvalAtXin, + const double dEnergyAtXin, const double dForce2AtXin, + double &dEnergyAtXout, double &dForce2AtXout, int &nStepType, + double &dStepLength2, double &dStepLengthInf); + double calc_xinf_using_mpi_(void) const; + double calc_dot_prod_using_mpi_(const int nIx1, const int nIx2) const; + double calc_grad_dot_v_using_mpi_(const int nIx) const; + void calc_dhd_dd_using_mpi_(double &dDHD, double &dDD) const; + void calc_ppnew_pdold_using_mpi_(double &dPnewDotPnew, double &dPoldDotD) const; + void calc_plengths_using_mpi_(double &dStepLength2, double &dStepLengthInf) const; + bool step_exceeds_TR_(const double dTrustRadius, const double dPP, const double dPD, + const double dDD, double &dTau) const; + bool step_exceeds_DMAX_(void) const; + void adjust_step_to_tau_(const double tau); + double compute_to_tr_(const double dPP, const double dPD, const double dDD, + const double dTrustRadius, const bool bConsiderBothRoots, const double dDHD, + const double dPdotHD, const double dGradDotD) const; + void evaluate_dir_der_(const bool bUseForwardDiffs, const int nIxDir, const int nIxResult, + const bool bEvaluateAtX, double &dNewEnergy); + void open_hftn_print_file_(void); + void hftn_print_line_(const bool bIsStepAccepted, const int nIteration, const int nTotalEvals, + const double dEnergy, const double dForce2, const int nStepType, + const double dTrustRadius, const double dStepLength2, + const double dActualRed, const double dPredictedRed) const; + void close_hftn_print_file_(void); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/min_linesearch.h b/src/min_linesearch.h index ded5eb9871..a54368ef32 100644 --- a/src/min_linesearch.h +++ b/src/min_linesearch.h @@ -31,14 +31,14 @@ class MinLineSearch : public Min { // allocated and stored by fix_minimize // x,f are stored by parent or Atom class or Pair class - double *x0; // coords at start of linesearch - double *g; // old gradient vector - double *h; // search direction vector + double *x0; // coords at start of linesearch + double *g; // old gradient vector + double *h; // search direction vector - double *gextra; // g,h for extra global dof, x0 is stored by fix + double *gextra; // g,h for extra global dof, x0 is stored by fix double *hextra; - double **x0extra_atom; // x0,g,h for extra per-atom dof + double **x0extra_atom; // x0,g,h for extra per-atom dof double **gextra_atom; double **hextra_atom; @@ -52,6 +52,6 @@ class MinLineSearch : public Min { double compute_dir_deriv(double &); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/min_quickmin.h b/src/min_quickmin.h index bc64315fb7..9669f63f16 100644 --- a/src/min_quickmin.h +++ b/src/min_quickmin.h @@ -38,7 +38,7 @@ class MinQuickMin : public Min { bigint last_negative; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/min_sd.h b/src/min_sd.h index 936f5e6cd9..5565daf142 100644 --- a/src/min_sd.h +++ b/src/min_sd.h @@ -30,7 +30,7 @@ class MinSD : public MinLineSearch { int iterate(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/minimize.h b/src/minimize.h index 547872ff70..78d21850db 100644 --- a/src/minimize.h +++ b/src/minimize.h @@ -30,7 +30,7 @@ class Minimize : public Command { void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/modify.h b/src/modify.h index c756800b12..24f175f2e0 100644 --- a/src/modify.h +++ b/src/modify.h @@ -20,8 +20,8 @@ namespace LAMMPS_NS { - class Compute; - class Fix; +class Compute; +class Fix; class Modify : protected Pointers { friend class Info; @@ -30,26 +30,26 @@ class Modify : protected Pointers { friend class RespaOMP; public: - int n_initial_integrate,n_post_integrate,n_pre_exchange; - int n_pre_neighbor,n_post_neighbor; - int n_pre_force,n_pre_reverse,n_post_force; - int n_final_integrate,n_end_of_step; - int n_energy_couple,n_energy_global,n_energy_atom; - int n_initial_integrate_respa,n_post_integrate_respa; - int n_pre_force_respa,n_post_force_respa,n_final_integrate_respa; - int n_min_pre_exchange,n_min_pre_neighbor,n_min_post_neighbor; - int n_min_pre_force,n_min_pre_reverse,n_min_post_force,n_min_energy; + int n_initial_integrate, n_post_integrate, n_pre_exchange; + int n_pre_neighbor, n_post_neighbor; + int n_pre_force, n_pre_reverse, n_post_force; + int n_final_integrate, n_end_of_step; + int n_energy_couple, n_energy_global, n_energy_atom; + int n_initial_integrate_respa, n_post_integrate_respa; + int n_pre_force_respa, n_post_force_respa, n_final_integrate_respa; + int n_min_pre_exchange, n_min_pre_neighbor, n_min_post_neighbor; + int n_min_pre_force, n_min_pre_reverse, n_min_post_force, n_min_energy; - int restart_pbc_any; // 1 if any fix sets restart_pbc - int nfix_restart_global; // stored fix global info from restart file - int nfix_restart_peratom; // stored fix peratom info from restart file + int restart_pbc_any; // 1 if any fix sets restart_pbc + int nfix_restart_global; // stored fix global info from restart file + int nfix_restart_peratom; // stored fix peratom info from restart file - int nfix,maxfix; - Fix **fix; // list of fixes - int *fmask; // bit mask for when each fix is applied + int nfix, maxfix; + Fix **fix; // list of fixes + int *fmask; // bit mask for when each fix is applied - int ncompute,maxcompute; - Compute **compute; // list of computes + int ncompute, maxcompute; + Compute **compute; // list of computes Modify(class LAMMPS *); virtual ~Modify(); @@ -66,7 +66,7 @@ class Modify : protected Pointers { virtual void pre_neighbor(); virtual void post_neighbor(); virtual void pre_force(int); - virtual void pre_reverse(int,int); + virtual void pre_reverse(int, int); virtual void post_force(int); virtual void final_integrate(); virtual void end_of_step(); @@ -87,7 +87,7 @@ class Modify : protected Pointers { virtual void min_pre_neighbor(); virtual void min_post_neighbor(); virtual void min_pre_force(int); - virtual void min_pre_reverse(int,int); + virtual void min_pre_reverse(int, int); virtual void min_post_force(int); virtual double min_energy(double *); @@ -100,18 +100,18 @@ class Modify : protected Pointers { virtual int min_dof(); virtual int min_reset_ref(); - void add_fix(int, char **, int trysuffix=1); - void add_fix(const std::string &, int trysuffix=1); - void replace_fix(const char *, int, char **, int trysuffix=1); - void replace_fix(const std::string &, const std::string &, int trysuffix=1); + void add_fix(int, char **, int trysuffix = 1); + void add_fix(const std::string &, int trysuffix = 1); + void replace_fix(const char *, int, char **, int trysuffix = 1); + void replace_fix(const std::string &, const std::string &, int trysuffix = 1); void modify_fix(int, char **); void delete_fix(const std::string &); void delete_fix(int); int find_fix(const std::string &); int find_fix_by_style(const char *); - void add_compute(int, char **, int trysuffix=1); - void add_compute(const std::string &, int trysuffix=1); + void add_compute(int, char **, int trysuffix = 1); + void add_compute(const std::string &, int trysuffix = 1); void modify_compute(int, char **); void delete_compute(const std::string &); void delete_compute(int); @@ -134,37 +134,36 @@ class Modify : protected Pointers { double memory_usage(); protected: - // lists of fixes to apply at different stages of timestep - int *list_initial_integrate,*list_post_integrate; - int *list_pre_exchange,*list_pre_neighbor,*list_post_neighbor; - int *list_pre_force,*list_pre_reverse,*list_post_force; - int *list_final_integrate,*list_end_of_step; - int *list_energy_couple,*list_energy_global,*list_energy_atom; - int *list_initial_integrate_respa,*list_post_integrate_respa; - int *list_pre_force_respa,*list_post_force_respa; + int *list_initial_integrate, *list_post_integrate; + int *list_pre_exchange, *list_pre_neighbor, *list_post_neighbor; + int *list_pre_force, *list_pre_reverse, *list_post_force; + int *list_final_integrate, *list_end_of_step; + int *list_energy_couple, *list_energy_global, *list_energy_atom; + int *list_initial_integrate_respa, *list_post_integrate_respa; + int *list_pre_force_respa, *list_post_force_respa; int *list_final_integrate_respa; - int *list_min_pre_exchange,*list_min_pre_neighbor,*list_min_post_neighbor; - int *list_min_pre_force,*list_min_pre_reverse,*list_min_post_force; + int *list_min_pre_exchange, *list_min_pre_neighbor, *list_min_post_neighbor; + int *list_min_pre_force, *list_min_pre_reverse, *list_min_post_force; int *list_min_energy; int *end_of_step_every; - int n_timeflag; // list of computes that store time invocation + int n_timeflag; // list of computes that store time invocation int *list_timeflag; - char **id_restart_global; // stored fix global info - char **style_restart_global; // from read-in restart file + char **id_restart_global; // stored fix global info + char **style_restart_global; // from read-in restart file char **state_restart_global; int *used_restart_global; - char **id_restart_peratom; // stored fix peratom info - char **style_restart_peratom; // from read-in restart file + char **id_restart_peratom; // stored fix peratom info + char **style_restart_peratom; // from read-in restart file int *index_restart_peratom; int *used_restart_peratom; - int index_permanent; // fix/compute index returned to library call + int index_permanent; // fix/compute index returned to library call void list_init(int, int &, int *&); void list_init_end_of_step(int, int &, int *&); @@ -176,11 +175,11 @@ class Modify : protected Pointers { public: typedef Compute *(*ComputeCreator)(LAMMPS *, int, char **); - typedef std::map ComputeCreatorMap; + typedef std::map ComputeCreatorMap; ComputeCreatorMap *compute_map; typedef Fix *(*FixCreator)(LAMMPS *, int, char **); - typedef std::map FixCreatorMap; + typedef std::map FixCreatorMap; FixCreatorMap *fix_map; protected: @@ -189,7 +188,7 @@ class Modify : protected Pointers { template static Fix *fix_creator(LAMMPS *, int, char **); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/molecule.h b/src/molecule.h index 2beab65b4a..bfdda199c6 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -22,36 +22,36 @@ namespace LAMMPS_NS { class Molecule : protected Pointers { public: - char *id; // template id of this molecule, same for all molecules in set - int nset; // if first in set, # of molecules in this set - // else 0 if not first in set - int last; // 1 if last molecule in set, else 0 + char *id; // template id of this molecule, same for all molecules in set + int nset; // if first in set, # of molecules in this set + // else 0 if not first in set + int last; // 1 if last molecule in set, else 0 // number of atoms,bonds,etc in molecule // nibody,ndbody = # of integer/double fields in body int natoms; - int nbonds,nangles,ndihedrals,nimpropers; - int ntypes,nmolecules,nfragments; - int nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; - int nibody,ndbody; + int nbonds, nangles, ndihedrals, nimpropers; + int ntypes, nmolecules, nfragments; + int nbondtypes, nangletypes, ndihedraltypes, nimpropertypes; + int nibody, ndbody; // max bond,angle,etc per atom - int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; + int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; int maxspecial; // 1 if attribute defined in file, 0 if not - int xflag,typeflag,moleculeflag,fragmentflag,qflag,radiusflag,rmassflag; - int bondflag,angleflag,dihedralflag,improperflag; - int nspecialflag,specialflag; - int shakeflag,shakeflagflag,shakeatomflag,shaketypeflag; - int bodyflag,ibodyflag,dbodyflag; + int xflag, typeflag, moleculeflag, fragmentflag, qflag, radiusflag, rmassflag; + int bondflag, angleflag, dihedralflag, improperflag; + int nspecialflag, specialflag; + int shakeflag, shakeflagflag, shakeatomflag, shaketypeflag; + int bodyflag, ibodyflag, dbodyflag; // 1 if attribute defined or computed, 0 if not - int centerflag,massflag,comflag,inertiaflag; + int centerflag, massflag, comflag, inertiaflag; // 1 if molecule fields require atom IDs @@ -66,21 +66,21 @@ class Molecule : protected Pointers { double *radius; // radius of each atom double *rmass; // mass of each atom - int *num_bond; // bonds, angles, dihedrals, impropers for each atom + int *num_bond; // bonds, angles, dihedrals, impropers for each atom int **bond_type; tagint **bond_atom; int *num_angle; int **angle_type; - tagint **angle_atom1,**angle_atom2,**angle_atom3; + tagint **angle_atom1, **angle_atom2, **angle_atom3; int *num_dihedral; int **dihedral_type; - tagint **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4; + tagint **dihedral_atom1, **dihedral_atom2, **dihedral_atom3, **dihedral_atom4; int *num_improper; int **improper_type; - tagint **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4; + tagint **improper_atom1, **improper_atom2, **improper_atom3, **improper_atom4; int **nspecial; tagint **special; @@ -90,21 +90,21 @@ class Molecule : protected Pointers { int **shake_type; class AtomVecBody *avec_body; - int *ibodyparams; // integer and double body params + int *ibodyparams; // integer and double body params double *dbodyparams; // fragment info - int **fragmentmask; // nfragments by natoms + int **fragmentmask; // nfragments by natoms std::vector fragmentnames; - double center[3]; // geometric center of molecule - double masstotal; // total mass of molecule - double com[3]; // center of mass of molecule - double itensor[6]; // moments of inertia of molecule - double inertia[3]; // principal moments of inertia of molecule - double ex[3],ey[3],ez[3]; // principal axes of molecule in space coords - double quat[4]; // quaternion for orientation of molecule + double center[3]; // geometric center of molecule + double masstotal; // total mass of molecule + double com[3]; // center of mass of molecule + double itensor[6]; // moments of inertia of molecule + double inertia[3]; // principal moments of inertia of molecule + double ex[3], ey[3], ez[3]; // principal axes of molecule in space coords + double quat[4]; // quaternion for orientation of molecule double maxradius; // max radius of any atom in molecule double molradius; // radius of molecule from geometric center @@ -112,13 +112,13 @@ class Molecule : protected Pointers { int comatom; // index (1-Natom) of atom closest to COM double maxextent; // furthest any atom in molecule is from comatom - double **dx; // displacement of each atom relative to center - double **dxcom; // displacement of each atom relative to COM - double **dxbody; // displacement of each atom relative to COM - // in body frame (diagonalized interia tensor) + double **dx; // displacement of each atom relative to center + double **dxcom; // displacement of each atom relative to COM + double **dxbody; // displacement of each atom relative to COM + // in body frame (diagonalized interia tensor) - double *quat_external; // orientation imposed by external class - // e.g. FixPour or CreateAtoms + double *quat_external; // orientation imposed by external class + // e.g. FixPour or CreateAtoms Molecule(class LAMMPS *, int, char **, int &); ~Molecule(); @@ -133,7 +133,7 @@ class Molecule : protected Pointers { int me; FILE *fp; int *count; - int toffset,boffset,aoffset,doffset,ioffset; + int toffset, boffset, aoffset, doffset, ioffset; int autospecial; double sizescale; @@ -168,7 +168,7 @@ class Molecule : protected Pointers { // void print(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/mpiio.h b/src/mpiio.h index 839d748f9f..b31dac6c15 100644 --- a/src/mpiio.h +++ b/src/mpiio.h @@ -23,7 +23,7 @@ #error "The MPIIO package cannot be compiled in serial with MPI STUBS" #endif -#include "restart_mpiio.h" // IWYU pragma: export +#include "restart_mpiio.h" // IWYU pragma: export #else @@ -36,16 +36,16 @@ class RestartMPIIO { public: int mpiio_exists; - RestartMPIIO(class LAMMPS *) {mpiio_exists = 0;} + RestartMPIIO(class LAMMPS *) { mpiio_exists = 0; } ~RestartMPIIO() {} void openForRead(const char *) {} void openForWrite(const char *) {} - void write(MPI_Offset,int,double *) {} - void read(MPI_Offset,long,double *) {} + void write(MPI_Offset, int, double *) {} + void read(MPI_Offset, long, double *) {} void close() {} }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/my_page.h b/src/my_page.h index d9617d5213..b0c9b3011a 100644 --- a/src/my_page.h +++ b/src/my_page.h @@ -27,18 +27,16 @@ struct HyperOneCoeff { tagint tag; }; -template -class MyPage { +template class MyPage { public: - int ndatum; // total # of stored datums - int nchunk; // total # of stored chunks + int ndatum; // total # of stored datums + int nchunk; // total # of stored chunks MyPage(); virtual ~MyPage(); - int init(int user_maxchunk=1, int user_pagesize=1024, - int user_pagedelta=1); + int init(int user_maxchunk = 1, int user_pagesize = 1024, int user_pagedelta = 1); - T *get(int n=1); + T *get(int n = 1); /** Get pointer to location that can store *maxchunk* items. * @@ -48,8 +46,9 @@ class MyPage { * * \return pointer to chunk of memory or null pointer if run out of memory */ - T *vget() { - if (index+maxchunk <= pagesize) return &page[index]; + T *vget() + { + if (index + maxchunk <= pagesize) return &page[index]; ipage++; if (ipage == npage) { allocate(); @@ -69,7 +68,8 @@ class MyPage { * * \param n Number of items used in previously reserved chunk */ - void vgot(int n) { + void vgot(int n) + { if (n > maxchunk) errorflag = 1; ndatum += n; nchunk++; @@ -82,9 +82,7 @@ class MyPage { * * \return total storage used in bytes */ - double size() const { - return (double)npage*pagesize*sizeof(T); - } + double size() const { return (double) npage * pagesize * sizeof(T); } /** Return error status * @@ -93,23 +91,23 @@ class MyPage { int status() const { return errorflag; } private: - T **pages; // list of allocated pages - T *page; // ptr to current page - int npage; // # of allocated pages - int ipage; // index of current page - int index; // current index on current page + T **pages; // list of allocated pages + T *page; // ptr to current page + int npage; // # of allocated pages + int ipage; // index of current page + int index; // current index on current page - int maxchunk; // max # of datums in one requested chunk - int pagesize; // # of datums in one page, default = 1024 - int pagedelta; // # of pages to allocate at once, default = 1 + int maxchunk; // max # of datums in one requested chunk + int pagesize; // # of datums in one page, default = 1024 + int pagedelta; // # of pages to allocate at once, default = 1 - int errorflag; // flag > 0 if error has occurred - // 1 = chunk size exceeded maxchunk - // 2 = memory allocation error + int errorflag; // flag > 0 if error has occurred + // 1 = chunk size exceeded maxchunk + // 2 = memory allocation error void allocate(); void deallocate(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/my_pool_chunk.h b/src/my_pool_chunk.h index cfd4a9fa7b..c68be94bd0 100644 --- a/src/my_pool_chunk.h +++ b/src/my_pool_chunk.h @@ -16,11 +16,10 @@ namespace LAMMPS_NS { -template -class MyPoolChunk { +template class MyPoolChunk { public: - int ndatum; // total # of stored datums - int nchunk; // total # of stored chunks + int ndatum; // total # of stored datums + int nchunk; // total # of stored chunks MyPoolChunk(int user_minchunk = 1, int user_maxchunk = 1, int user_nbin = 1, int user_chunkperpage = 1024, int user_pagedelta = 1); @@ -53,25 +52,25 @@ class MyPoolChunk { int status() const { return errorflag; } private: - int minchunk; // min # of datums per chunk - int maxchunk; // max # of datums per chunk - int nbin; // # of bins to split min-to-max into - int chunkperpage; // # of chunks on every page, regardless of which bin - int pagedelta; // # of pages to allocate at once, default = 1 - int binsize; // delta in chunk sizes between adjacent bins - int errorflag; // flag > 0 if error has occurred - // 1 = invalid inputs - // 2 = memory allocation error - // 3 = chunk size exceeded maxchunk + int minchunk; // min # of datums per chunk + int maxchunk; // max # of datums per chunk + int nbin; // # of bins to split min-to-max into + int chunkperpage; // # of chunks on every page, regardless of which bin + int pagedelta; // # of pages to allocate at once, default = 1 + int binsize; // delta in chunk sizes between adjacent bins + int errorflag; // flag > 0 if error has occurred + // 1 = invalid inputs + // 2 = memory allocation error + // 3 = chunk size exceeded maxchunk - T **pages; // list of allocated pages - int *whichbin; // which bin each page belongs to - int npage; // # of allocated pages - int *freelist; // each chunk points to next unused chunk in same bin - int *freehead; // index of first unused chunk in each bin - int *chunksize; // size of chunks in each bin + T **pages; // list of allocated pages + int *whichbin; // which bin each page belongs to + int npage; // # of allocated pages + int *freelist; // each chunk points to next unused chunk in same bin + int *freehead; // index of first unused chunk in each bin + int *chunksize; // size of chunks in each bin void allocate(int ibin); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/nbin.h b/src/nbin.h index 06b5f189be..386b404e7a 100644 --- a/src/nbin.h +++ b/src/nbin.h @@ -20,23 +20,23 @@ namespace LAMMPS_NS { class NBin : protected Pointers { public: - int istyle; // 1-N index into binnames - bigint last_bin; // last timestep atoms were binned - double cutoff_custom; // cutoff set by requestor + int istyle; // 1-N index into binnames + bigint last_bin; // last timestep atoms were binned + double cutoff_custom; // cutoff set by requestor // Variables for NBinStandard - int nbinx,nbiny,nbinz; // # of global bins - int mbins; // # of local bins and offset on this proc - int mbinx,mbiny,mbinz; - int mbinxlo,mbinylo,mbinzlo; + int nbinx, nbiny, nbinz; // # of global bins + int mbins; // # of local bins and offset on this proc + int mbinx, mbiny, mbinz; + int mbinxlo, mbinylo, mbinzlo; - double binsizex,binsizey,binsizez; // bin sizes and inverse sizes - double bininvx,bininvy,bininvz; + double binsizex, binsizey, binsizez; // bin sizes and inverse sizes + double bininvx, bininvy, bininvz; - int *binhead; // index of first atom in each bin - int *bins; // index of next atom in same bin - int *atom2bin; // bin assignment for each atom (local+ghost) + int *binhead; // index of first atom in each bin + int *bins; // index of next atom in same bin + int *atom2bin; // bin assignment for each atom (local+ghost) // Analogues for NBinMultimulti @@ -57,14 +57,13 @@ class NBin : protected Pointers { virtual void bin_atoms_setup(int) = 0; virtual void setup_bins(int) = 0; virtual void bin_atoms() = 0; - virtual double memory_usage() {return 0.0;} + virtual double memory_usage() { return 0.0; } // Kokkos package - int kokkos; // 1 if class stores Kokkos data + int kokkos; // 1 if class stores Kokkos data protected: - // data from Neighbor class int includegroup; @@ -72,7 +71,7 @@ class NBin : protected Pointers { double cutneighmax; int binsizeflag; double binsize_user; - double *bboxlo,*bboxhi; + double *bboxlo, *bboxhi; int ncollections; double **cutcollectionsq; @@ -83,13 +82,13 @@ class NBin : protected Pointers { // data for standard NBin - int maxatom; // size of bins array - int maxbin; // size of binhead array + int maxatom; // size of bins array + int maxbin; // size of binhead array // data for multi NBin - int maxcollections; // size of multi arrays - int * maxbins_multi; // size of 2nd dimension of binhead_multi array + int maxcollections; // size of multi arrays + int *maxbins_multi; // size of 2nd dimension of binhead_multi array // methods @@ -97,7 +96,7 @@ class NBin : protected Pointers { int coord2bin_multi(double *, int); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/nbin_multi.h b/src/nbin_multi.h index ee1a27852b..3b94e21d24 100644 --- a/src/nbin_multi.h +++ b/src/nbin_multi.h @@ -28,7 +28,6 @@ namespace LAMMPS_NS { class NBinMulti : public NBin { public: - NBinMulti(class LAMMPS *); ~NBinMulti() {} void bin_atoms_setup(int); @@ -37,7 +36,7 @@ class NBinMulti : public NBin { double memory_usage(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nbin_standard.h b/src/nbin_standard.h index 0f6178c8a2..13c1c1c674 100644 --- a/src/nbin_standard.h +++ b/src/nbin_standard.h @@ -36,7 +36,7 @@ class NBinStandard : public NBin { double memory_usage(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/neigh_list.h b/src/neigh_list.h index 88d86aaffd..4eb18a5aa9 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -14,19 +14,19 @@ #ifndef LMP_NEIGH_LIST_H #define LMP_NEIGH_LIST_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class NeighList : protected Pointers { public: enum RequestorType { NONE, PAIR, FIX, COMPUTE }; - void * requestor; // object that made request - RequestorType requestor_type; // type of requestor + void *requestor; // object that made request + RequestorType requestor_type; // type of requestor - int index; // index of which neigh list this is - // also indexes the request it came from - // and the npair list of NPair classes + int index; // index of which neigh list this is + // also indexes the request it came from + // and the npair list of NPair classes int bin_method; // 0 if no binning, else 1-N index into binnames int stencil_method; // 0 if no stencil, else 1-N index into stencilnames @@ -34,83 +34,83 @@ class NeighList : protected Pointers { // settings from NeighRequest - int occasional; // 0 if build every reneighbor, 1 if not - int ghost; // 1 if list stores neighbors of ghosts - int ssa; // 1 if list stores Shardlow data - int history; // 1 if there is neigh history (FixNeighHist) - int respaouter; // 1 if list is a rRespa outer list - int respamiddle; // 1 if there is also a rRespa middle list - int respainner; // 1 if there is also a rRespa inner list - int copy; // 1 if this list is copied from another list - int kk2cpu; // 1 if this list is copied from Kokkos to CPU - int copymode; // 1 if this is a Kokkos on-device copy - int id; // copied from neighbor list request + int occasional; // 0 if build every reneighbor, 1 if not + int ghost; // 1 if list stores neighbors of ghosts + int ssa; // 1 if list stores Shardlow data + int history; // 1 if there is neigh history (FixNeighHist) + int respaouter; // 1 if list is a rRespa outer list + int respamiddle; // 1 if there is also a rRespa middle list + int respainner; // 1 if there is also a rRespa inner list + int copy; // 1 if this list is copied from another list + int kk2cpu; // 1 if this list is copied from Kokkos to CPU + int copymode; // 1 if this is a Kokkos on-device copy + int id; // copied from neighbor list request // data structs to store neighbor pairs I,J and associated values - int inum; // # of I atoms neighbors are stored for - int gnum; // # of ghost atoms neighbors are stored for - int *ilist; // local indices of I atoms - int *numneigh; // # of J neighbors for each I atom - int **firstneigh; // ptr to 1st J int value of each I atom - int maxatom; // size of allocated per-atom arrays + int inum; // # of I atoms neighbors are stored for + int gnum; // # of ghost atoms neighbors are stored for + int *ilist; // local indices of I atoms + int *numneigh; // # of J neighbors for each I atom + int **firstneigh; // ptr to 1st J int value of each I atom + int maxatom; // size of allocated per-atom arrays - int pgsize; // size of each page - int oneatom; // max size for one atom - MyPage *ipage; // pages of neighbor indices + int pgsize; // size of each page + int oneatom; // max size for one atom + MyPage *ipage; // pages of neighbor indices // data structs to store rRESPA neighbor pairs I,J and associated values - int inum_inner; // # of I atoms neighbors are stored for - int gnum_inner; // # of ghost atoms neighbors are stored for - int *ilist_inner; // local indices of I atoms - int *numneigh_inner; // # of J neighbors for each I atom - int **firstneigh_inner; // ptr to 1st J int value of each I atom + int inum_inner; // # of I atoms neighbors are stored for + int gnum_inner; // # of ghost atoms neighbors are stored for + int *ilist_inner; // local indices of I atoms + int *numneigh_inner; // # of J neighbors for each I atom + int **firstneigh_inner; // ptr to 1st J int value of each I atom - int inum_middle; // # of I atoms neighbors are stored for - int gnum_middle; // # of ghost atoms neighbors are stored for - int *ilist_middle; // local indices of I atoms - int *numneigh_middle; // # of J neighbors for each I atom - int **firstneigh_middle; // ptr to 1st J int value of each I atom + int inum_middle; // # of I atoms neighbors are stored for + int gnum_middle; // # of ghost atoms neighbors are stored for + int *ilist_middle; // local indices of I atoms + int *numneigh_middle; // # of J neighbors for each I atom + int **firstneigh_middle; // ptr to 1st J int value of each I atom - MyPage *ipage_inner; // pages of neighbor indices for inner - MyPage *ipage_middle; // pages of neighbor indices for middle + MyPage *ipage_inner; // pages of neighbor indices for inner + MyPage *ipage_middle; // pages of neighbor indices for middle // atom types to skip when building list // copied info from corresponding request into realloced vec/array - int *iskip; // iskip[i] = 1 if atoms of type I are not in list - int **ijskip; // ijskip[i][j] = 1 if pairs of type I,J are not in list + int *iskip; // iskip[i] = 1 if atoms of type I are not in list + int **ijskip; // ijskip[i][j] = 1 if pairs of type I,J are not in list // settings and pointers for related neighbor lists and fixes - NeighList *listcopy; // me = copy list, point to list I copy from - NeighList *listskip; // me = skip list, point to list I skip from - NeighList *listfull; // me = half list, point to full I derive from + NeighList *listcopy; // me = copy list, point to list I copy from + NeighList *listskip; // me = skip list, point to list I skip from + NeighList *listfull; // me = half list, point to full I derive from - class Fix *fix_bond; // fix that stores bond info + class Fix *fix_bond; // fix that stores bond info // Kokkos package - int kokkos; // 1 if list stores Kokkos data + int kokkos; // 1 if list stores Kokkos data ExecutionSpace execution_space; // USER-DPD package and Shardlow Splitting Algorithm (SSA) support - class NPair *np; // ptr to NPair instance I depend on + class NPair *np; // ptr to NPair instance I depend on // methods NeighList(class LAMMPS *); virtual ~NeighList(); void post_constructor(class NeighRequest *); - void setup_pages(int, int); // setup page data structures - void grow(int,int); // grow all data structs - void print_attributes(); // debug routine - int get_maxlocal() {return maxatom;} + void setup_pages(int, int); // setup page data structures + void grow(int, int); // grow all data structs + void print_attributes(); // debug routine + int get_maxlocal() { return maxatom; } double memory_usage(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/neigh_request.h b/src/neigh_request.h index c58c17b4c5..f1005319e8 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -20,11 +20,11 @@ namespace LAMMPS_NS { class NeighRequest : protected Pointers { public: - int index; // index of which neigh request this is - void *requestor; // class that made request - int requestor_instance; // instance of that class (only Fix, Compute, Pair) - int id; // ID of request as stored by requestor - // used to track multiple requests from one class + int index; // index of which neigh request this is + void *requestor; // class that made request + int requestor_instance; // instance of that class (only Fix, Compute, Pair) + int id; // ID of request as stored by requestor + // used to track multiple requests from one class // ----------------------------- // flags set by requesting class for attributes of neighor list they need @@ -34,7 +34,7 @@ class NeighRequest : protected Pointers { // which class style requests the list // one flag is 1, others are 0 - int pair; // pair is set by default + int pair; // pair is set by default int fix; int compute; int command; @@ -43,42 +43,42 @@ class NeighRequest : protected Pointers { // half/full setting, determines which neighbors appear in list // one flag is 1, other is 0 - int half; // half neigh list (set by default) - int full; // full neigh list + int half; // half neigh list (set by default) + int full; // full neigh list // attribute flags, all are 0 by default - int occasional; // how often list is built - // 0 if needed every reneighboring during run - // 1 if only occasionally needed by a fix, compute, etc + int occasional; // how often list is built + // 0 if needed every reneighboring during run + // 1 if only occasionally needed by a fix, compute, etc - int newton; // which owned/ghost pairs appear in list - // 0 if use force::newton_pair setting - // 1 if override with pair newton on - // 2 if override with pair newton off + int newton; // which owned/ghost pairs appear in list + // 0 if use force::newton_pair setting + // 1 if override with pair newton on + // 2 if override with pair newton off - int ghost; // 1 if includes ghost atom neighbors - int size; // 1 if pair cutoff set by particle radius - int history; // 1 if there is also neigh history info (FixNeighHist) - int granonesided; // 1 if one-sided granular list for - // sphere/surf interactions - int respainner; // 1 if need a rRESPA inner list - int respamiddle; // 1 if need a rRESPA middle list - int respaouter; // 1 if need a rRESPA outer list - int bond; // 1 if store bond neighbors instead of atom neighs - int omp; // set by USER-OMP package - int intel; // set by USER-INTEL package - int kokkos_host; // set by KOKKOS package + int ghost; // 1 if includes ghost atom neighbors + int size; // 1 if pair cutoff set by particle radius + int history; // 1 if there is also neigh history info (FixNeighHist) + int granonesided; // 1 if one-sided granular list for + // sphere/surf interactions + int respainner; // 1 if need a rRESPA inner list + int respamiddle; // 1 if need a rRESPA middle list + int respaouter; // 1 if need a rRESPA outer list + int bond; // 1 if store bond neighbors instead of atom neighs + int omp; // set by USER-OMP package + int intel; // set by USER-INTEL package + int kokkos_host; // set by KOKKOS package int kokkos_device; - int ssa; // set by USER-DPD package, for Shardlow lists - int cut; // 1 if use a non-standard cutoff length - double cutoff; // special cutoff distance for this list + int ssa; // set by USER-DPD package, for Shardlow lists + int cut; // 1 if use a non-standard cutoff length + double cutoff; // special cutoff distance for this list // flags set by pair hybrid - int skip; // 1 if this list skips atom types from another list - int *iskip; // iskip[i] if atoms of type I are not in list - int **ijskip; // ijskip[i][j] if pairs of type I,J are not in list + int skip; // 1 if this list skips atom types from another list + int *iskip; // iskip[i] if atoms of type I are not in list + int **ijskip; // ijskip[i][j] if pairs of type I,J are not in list // command_style only set if command = 1 // allows print_pair_info() to access command name @@ -89,25 +89,25 @@ class NeighRequest : protected Pointers { // flags set by Neighbor class to morph original requests // ----------------------------- - int skiplist; // index of list to skip from - int off2on; // 1 if this is newton on list, but skips from off list + int skiplist; // index of list to skip from + int off2on; // 1 if this is newton on list, but skips from off list - int copy; // 1 if this list copied from another list - int copylist; // index of list to copy from + int copy; // 1 if this list copied from another list + int copylist; // index of list to copy from - int halffull; // 1 if half list computed from another full list - int halffulllist; // index of full list to derive half from + int halffull; // 1 if half list computed from another full list + int halffulllist; // index of full list to derive half from - int unique; // 1 if this list requires its own - // NStencil, Nbin class - because of requestor cutoff + int unique; // 1 if this list requires its own + // NStencil, Nbin class - because of requestor cutoff // ----------------------------- // internal settings made by Neighbor class // ----------------------------- - int index_bin; // index of NBin class assigned to this request - int index_stencil; // index of NStencil class assigned to this request - int index_pair; // index of NPair class assigned to this request + int index_bin; // index of NBin class assigned to this request + int index_stencil; // index of NStencil class assigned to this request + int index_pair; // index of NPair class assigned to this request // methods @@ -119,6 +119,6 @@ class NeighRequest : protected Pointers { void copy_request(NeighRequest *, int); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/neighbor.h b/src/neighbor.h index 2aa1f203c4..4d43c92b4b 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -20,86 +20,86 @@ namespace LAMMPS_NS { class Neighbor : protected Pointers { public: - enum{NSQ,BIN,MULTI_OLD,MULTI}; - int style; // 0,1,2,3 = nsq, bin, multi/old, multi - int every; // build every this many steps - int delay; // delay build for this many steps - int dist_check; // 0 = always build, 1 = only if 1/2 dist - int ago; // how many steps ago neighboring occurred - int pgsize; // size of neighbor page - int oneatom; // max # of neighbors for one atom - int includegroup; // only build pairwise lists for this group - int build_once; // 1 if only build lists once per run + enum { NSQ, BIN, MULTI_OLD, MULTI }; + int style; // 0,1,2,3 = nsq, bin, multi/old, multi + int every; // build every this many steps + int delay; // delay build for this many steps + int dist_check; // 0 = always build, 1 = only if 1/2 dist + int ago; // how many steps ago neighboring occurred + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + int includegroup; // only build pairwise lists for this group + int build_once; // 1 if only build lists once per run - double skin; // skin distance - double cutneighmin; // min neighbor cutoff for all type pairs - double cutneighmax; // max neighbor cutoff for all type pairs - double cutneighmaxsq; // cutneighmax squared - double **cutneighsq; // neighbor cutneigh sq for each type pair - double **cutneighghostsq; // cutneigh sq for each ghost type pair - double *cuttype; // for each type, max neigh cut w/ others - double *cuttypesq; // cuttype squared - double cut_inner_sq; // outer cutoff for inner neighbor list - double cut_middle_sq; // outer cutoff for middle neighbor list - double cut_middle_inside_sq; // inner cutoff for middle neighbor list + double skin; // skin distance + double cutneighmin; // min neighbor cutoff for all type pairs + double cutneighmax; // max neighbor cutoff for all type pairs + double cutneighmaxsq; // cutneighmax squared + double **cutneighsq; // neighbor cutneigh sq for each type pair + double **cutneighghostsq; // cutneigh sq for each ghost type pair + double *cuttype; // for each type, max neigh cut w/ others + double *cuttypesq; // cuttype squared + double cut_inner_sq; // outer cutoff for inner neighbor list + double cut_middle_sq; // outer cutoff for middle neighbor list + double cut_middle_inside_sq; // inner cutoff for middle neighbor list - int binsizeflag; // user-chosen bin size - double binsize_user; // set externally by some accelerator pkgs + int binsizeflag; // user-chosen bin size + double binsize_user; // set externally by some accelerator pkgs - bigint ncalls; // # of times build has been called - bigint ndanger; // # of dangerous builds - bigint lastcall; // timestep of last neighbor::build() call + bigint ncalls; // # of times build has been called + bigint ndanger; // # of dangerous builds + bigint lastcall; // timestep of last neighbor::build() call // geometry and static info, used by other Neigh classes - double *bboxlo,*bboxhi; // ptrs to full domain bounding box - // different for orthog vs triclinic + double *bboxlo, *bboxhi; // ptrs to full domain bounding box + // different for orthog vs triclinic // exclusion info, used by NeighPair - int exclude; // 0 if no type/group exclusions, 1 if yes + int exclude; // 0 if no type/group exclusions, 1 if yes - int nex_type; // # of entries in type exclusion list - int *ex1_type,*ex2_type; // pairs of types to exclude - int **ex_type; // 2d array of excluded type pairs + int nex_type; // # of entries in type exclusion list + int *ex1_type, *ex2_type; // pairs of types to exclude + int **ex_type; // 2d array of excluded type pairs - int nex_group; // # of entries in group exclusion list - int *ex1_group,*ex2_group; // pairs of group #'s to exclude - int *ex1_bit,*ex2_bit; // pairs of group bits to exclude + int nex_group; // # of entries in group exclusion list + int *ex1_group, *ex2_group; // pairs of group #'s to exclude + int *ex1_bit, *ex2_bit; // pairs of group bits to exclude - int nex_mol; // # of entries in molecule exclusion list - int *ex_mol_group; // molecule group #'s to exclude - int *ex_mol_bit; // molecule group bits to exclude - int *ex_mol_intra; // 0 = exclude if in 2 molecules (inter) - // 1 = exclude if in same molecule (intra) + int nex_mol; // # of entries in molecule exclusion list + int *ex_mol_group; // molecule group #'s to exclude + int *ex_mol_bit; // molecule group bits to exclude + int *ex_mol_intra; // 0 = exclude if in 2 molecules (inter) + // 1 = exclude if in same molecule (intra) // special info, used by NeighPair - int special_flag[4]; // flags for 1-2, 1-3, 1-4 neighbors + int special_flag[4]; // flags for 1-2, 1-3, 1-4 neighbors // cluster setting, used by NeighTopo - int cluster_check; // 1 if check bond/angle/etc satisfies minimg + int cluster_check; // 1 if check bond/angle/etc satisfies minimg // pairwise neighbor lists and corresponding requests - int nlist; // # of pairwise neighbor lists - int nrequest; // # of requests, same as nlist - int old_nrequest; // # of requests for previous run + int nlist; // # of pairwise neighbor lists + int nrequest; // # of requests, same as nlist + int old_nrequest; // # of requests for previous run class NeighList **lists; - class NeighRequest **requests; // from Pair,Fix,Compute,Command classes - class NeighRequest **old_requests; // copy of requests to compare to + class NeighRequest **requests; // from Pair,Fix,Compute,Command classes + class NeighRequest **old_requests; // copy of requests to compare to // data from topology neighbor lists - int nbondlist; // list of bonds to compute + int nbondlist; // list of bonds to compute int **bondlist; - int nanglelist; // list of angles to compute + int nanglelist; // list of angles to compute int **anglelist; - int ndihedrallist; // list of dihedrals to compute + int ndihedrallist; // list of dihedrals to compute int **dihedrallist; - int nimproperlist; // list of impropers to compute + int nimproperlist; // list of impropers to compute int **improperlist; // optional type grouping for multi @@ -119,74 +119,74 @@ class Neighbor : protected Pointers { Neighbor(class LAMMPS *); virtual ~Neighbor(); virtual void init(); - int request(void *, int instance=0); + int request(void *, int instance = 0); int decide(); // decide whether to build or not virtual int check_distance(); // check max distance moved since last build void setup_bins(); // setup bins based on box and cutoff virtual void build(int); // build all perpetual neighbor lists virtual void build_topology(); // pairwise topology neighbor lists - void build_one(class NeighList *list, int preflag=0); - // create a one-time pairwise neigh list - void set(int, char **); // set neighbor style and skin distance - void reset_timestep(bigint); // reset of timestep counter - void modify_params(int, char**); // modify params that control builds - void modify_params(const std::string &); // convenience overload + void build_one(class NeighList *list, int preflag = 0); + // create a one-time pairwise neigh list + void set(int, char **); // set neighbor style and skin distance + void reset_timestep(bigint); // reset of timestep counter + void modify_params(int, char **); // modify params that control builds + void modify_params(const std::string &); // convenience overload - void exclusion_group_group_delete(int, int); // rm a group-group exclusion - int exclude_setting(); // return exclude value to accelerator pkg - class NeighRequest *find_request(void *); // find a neighbor request - int any_full(); // Check if any old requests had full neighbor lists - void build_collection(int); // build peratom collection array starting at the given index + void exclusion_group_group_delete(int, int); // rm a group-group exclusion + int exclude_setting(); // return exclude value to accelerator pkg + class NeighRequest *find_request(void *); // find a neighbor request + int any_full(); // Check if any old requests had full neighbor lists + void build_collection(int); // build peratom collection array starting at the given index double memory_usage(); - bigint last_setup_bins; // step of last neighbor::setup_bins() call + bigint last_setup_bins; // step of last neighbor::setup_bins() call protected: - int me,nprocs; - int firsttime; // flag for calling init_styles() only once + int me, nprocs; + int firsttime; // flag for calling init_styles() only once - int dimension; // 2/3 for 2d/3d - int triclinic; // 0 if domain is orthog, 1 if triclinic - int newton_pair; // 0 if newton off for pairwise, 1 if on + int dimension; // 2/3 for 2d/3d + int triclinic; // 0 if domain is orthog, 1 if triclinic + int newton_pair; // 0 if newton off for pairwise, 1 if on - int must_check; // 1 if must check other classes to reneigh - int restart_check; // 1 if restart enabled, 0 if no - int fix_check; // # of fixes that induce reneigh - int *fixchecklist; // which fixes to check + int must_check; // 1 if must check other classes to reneigh + int restart_check; // 1 if restart enabled, 0 if no + int fix_check; // # of fixes that induce reneigh + int *fixchecklist; // which fixes to check - double triggersq; // trigger = build when atom moves this dist + double triggersq; // trigger = build when atom moves this dist - double **xhold; // atom coords at last neighbor build - int maxhold; // size of xhold array + double **xhold; // atom coords at last neighbor build + int maxhold; // size of xhold array - int boxcheck; // 1 if need to store box size - double boxlo_hold[3],boxhi_hold[3]; // box size at last neighbor build - double corners_hold[8][3]; // box corners at last neighbor build - double (*corners)[3]; // ptr to 8 corners of triclinic box + int boxcheck; // 1 if need to store box size + double boxlo_hold[3], boxhi_hold[3]; // box size at last neighbor build + double corners_hold[8][3]; // box corners at last neighbor build + double (*corners)[3]; // ptr to 8 corners of triclinic box - double inner[2],middle[2]; // rRESPA cutoffs for extra lists + double inner[2], middle[2]; // rRESPA cutoffs for extra lists - int old_style,old_triclinic; // previous run info - int old_pgsize,old_oneatom; // used to avoid re-creating neigh lists + int old_style, old_triclinic; // previous run info + int old_pgsize, old_oneatom; // used to avoid re-creating neigh lists - int nstencil_perpetual; // # of perpetual NeighStencil classes - int npair_perpetual; // #x of perpetual NeighPair classes - int *slist; // indices of them in neigh_stencil - int *plist; // indices of them in neigh_pair + int nstencil_perpetual; // # of perpetual NeighStencil classes + int npair_perpetual; // #x of perpetual NeighPair classes + int *slist; // indices of them in neigh_stencil + int *plist; // indices of them in neigh_pair - int maxex_type; // max # in exclusion type list - int maxex_group; // max # in exclusion group list - int maxex_mol; // max # in exclusion molecule list + int maxex_type; // max # in exclusion type list + int maxex_group; // max # in exclusion group list + int maxex_mol; // max # in exclusion molecule list - int maxatom; // max size of atom-based NeighList arrays - int maxrequest; // max size of NeighRequest list + int maxatom; // max size of atom-based NeighList arrays + int maxrequest; // max size of NeighRequest list // info for other Neigh classes: NBin,NStencil,NPair,NTopo - int nbin,nstencil; - int nbclass,nsclass,npclass; - int bondwhich,anglewhich,dihedralwhich,improperwhich; + int nbin, nstencil; + int nbclass, nsclass, npclass; + int bondwhich, anglewhich, dihedralwhich, improperwhich; typedef class NBin *(*BinCreator)(class LAMMPS *); BinCreator *binclass; @@ -251,59 +251,59 @@ class Neighbor : protected Pointers { namespace NeighConst { enum { - NB_INTEL = 1<<0, - NB_KOKKOS_DEVICE = 1<<1, - NB_KOKKOS_HOST = 1<<2, - NB_SSA = 1<<3, - NB_STANDARD = 1<<4, - NB_MULTI = 1<<5 + NB_INTEL = 1 << 0, + NB_KOKKOS_DEVICE = 1 << 1, + NB_KOKKOS_HOST = 1 << 2, + NB_SSA = 1 << 3, + NB_STANDARD = 1 << 4, + NB_MULTI = 1 << 5 }; enum { - NS_BIN = 1<<0, - NS_MULTI = 1<<1, - NS_HALF = 1<<2, - NS_FULL = 1<<3, - NS_2D = 1<<4, - NS_3D = 1<<5, - NS_ORTHO = 1<<6, - NS_TRI = 1<<7, - NS_GHOST = 1<<8, - NS_SSA = 1<<9, - NS_MULTI_OLD = 1<<10 + NS_BIN = 1 << 0, + NS_MULTI = 1 << 1, + NS_HALF = 1 << 2, + NS_FULL = 1 << 3, + NS_2D = 1 << 4, + NS_3D = 1 << 5, + NS_ORTHO = 1 << 6, + NS_TRI = 1 << 7, + NS_GHOST = 1 << 8, + NS_SSA = 1 << 9, + NS_MULTI_OLD = 1 << 10 }; enum { - NP_NSQ = 1<<0, - NP_BIN = 1<<1, - NP_MULTI = 1<<2, - NP_HALF = 1<<3, - NP_FULL = 1<<4, - NP_ORTHO = 1<<5, - NP_TRI = 1<<6, - NP_ATOMONLY = 1<<7, - NP_MOLONLY = 1<<8, - NP_NEWTON = 1<<9, - NP_NEWTOFF = 1<<10, - NP_GHOST = 1<<11, - NP_SIZE = 1<<12, - NP_ONESIDE = 1<<13, - NP_RESPA = 1<<14, - NP_BOND = 1<<15, - NP_OMP = 1<<16, - NP_INTEL = 1<<17, - NP_KOKKOS_DEVICE = 1<<18, - NP_KOKKOS_HOST = 1<<19, - NP_SSA = 1<<20, - NP_COPY = 1<<21, - NP_SKIP = 1<<22, - NP_HALF_FULL = 1<<23, - NP_OFF2ON = 1<<24, - NP_MULTI_OLD = 1<<25 + NP_NSQ = 1 << 0, + NP_BIN = 1 << 1, + NP_MULTI = 1 << 2, + NP_HALF = 1 << 3, + NP_FULL = 1 << 4, + NP_ORTHO = 1 << 5, + NP_TRI = 1 << 6, + NP_ATOMONLY = 1 << 7, + NP_MOLONLY = 1 << 8, + NP_NEWTON = 1 << 9, + NP_NEWTOFF = 1 << 10, + NP_GHOST = 1 << 11, + NP_SIZE = 1 << 12, + NP_ONESIDE = 1 << 13, + NP_RESPA = 1 << 14, + NP_BOND = 1 << 15, + NP_OMP = 1 << 16, + NP_INTEL = 1 << 17, + NP_KOKKOS_DEVICE = 1 << 18, + NP_KOKKOS_HOST = 1 << 19, + NP_SSA = 1 << 20, + NP_COPY = 1 << 21, + NP_SKIP = 1 << 22, + NP_HALF_FULL = 1 << 23, + NP_OFF2ON = 1 << 24, + NP_MULTI_OLD = 1 << 25 }; -} +} // namespace NeighConst -} +} // namespace LAMMPS_NS #endif diff --git a/src/npair.h b/src/npair.h index 5324eea406..81731cc121 100644 --- a/src/npair.h +++ b/src/npair.h @@ -20,12 +20,12 @@ namespace LAMMPS_NS { class NPair : protected Pointers { public: - int istyle; // 1-N index into pairnames - class NBin *nb; // ptr to NBin instance I depend on - class NStencil *ns; // ptr to NStencil instance I depend on - bigint last_build; // last timestep build performed + int istyle; // 1-N index into pairnames + class NBin *nb; // ptr to NBin instance I depend on + class NStencil *ns; // ptr to NStencil instance I depend on + bigint last_build; // last timestep build performed - double cutoff_custom; // cutoff set by requestor + double cutoff_custom; // cutoff set by requestor NPair(class LAMMPS *); virtual ~NPair(); @@ -35,7 +35,7 @@ class NPair : protected Pointers { virtual void build(class NeighList *) = 0; protected: - double **mycutneighsq; // per-type cutoffs when user specified + double **mycutneighsq; // per-type cutoffs when user specified // data from Neighbor class @@ -47,25 +47,25 @@ class NPair : protected Pointers { double cut_inner_sq; double cut_middle_sq; double cut_middle_inside_sq; - double *bboxlo,*bboxhi; + double *bboxlo, *bboxhi; int ncollections; double **cutcollectionsq; // exclusion data from Neighbor class - int nex_type; // # of entries in type exclusion list - int *ex1_type,*ex2_type; // pairs of types to exclude - int **ex_type; // 2d array of excluded type pairs + int nex_type; // # of entries in type exclusion list + int *ex1_type, *ex2_type; // pairs of types to exclude + int **ex_type; // 2d array of excluded type pairs - int nex_group; // # of entries in group exclusion list - int *ex1_group,*ex2_group; // pairs of group #'s to exclude - int *ex1_bit,*ex2_bit; // pairs of group bits to exclude + int nex_group; // # of entries in group exclusion list + int *ex1_group, *ex2_group; // pairs of group #'s to exclude + int *ex1_bit, *ex2_bit; // pairs of group bits to exclude - int nex_mol; // # of entries in molecule exclusion list - int *ex_mol_bit; // molecule group bits to exclude - int *ex_mol_group; // molecule group #'s to exclude - int *ex_mol_intra; // 0 = exclude if in 2 molecules (inter) - // 1 = exclude if in same molecule (intra) + int nex_mol; // # of entries in molecule exclusion list + int *ex_mol_bit; // molecule group bits to exclude + int *ex_mol_group; // molecule group #'s to exclude + int *ex_mol_intra; // 0 = exclude if in 2 molecules (inter) + // 1 = exclude if in same molecule (intra) // special data from Neighbor class @@ -73,12 +73,12 @@ class NPair : protected Pointers { // data from NBin class - int nbinx,nbiny,nbinz; + int nbinx, nbiny, nbinz; int mbins; - int mbinx,mbiny,mbinz; - int mbinxlo,mbinylo,mbinzlo; - double bininvx,bininvy,bininvz; - int *atom2bin,*bins; + int mbinx, mbiny, mbinz; + int mbinxlo, mbinylo, mbinzlo; + double bininvx, bininvy, bininvz; + int *atom2bin, *bins; int *binhead; int *nbinx_multi, *nbiny_multi, *nbinz_multi; @@ -97,8 +97,8 @@ class NPair : protected Pointers { int **stencil_multi_old; double **distsq_multi_old; - int ** nstencil_multi; - int *** stencil_multi; + int **nstencil_multi; + int ***stencil_multi; // data common to all NPair variants @@ -109,13 +109,11 @@ class NPair : protected Pointers { virtual void copy_bin_info(); virtual void copy_stencil_info(); - int exclusion(int, int, int, - int, int *, tagint *) const; // test for pair exclusion - int coord2bin(double *); // mapping atom coord to a bin - int coord2bin(double *, int &, int &, int&); // ditto - - int coord2bin(double *, int); // mapping atom coord to group bin + int exclusion(int, int, int, int, int *, tagint *) const; // test for pair exclusion + int coord2bin(double *); // mapping atom coord to a bin + int coord2bin(double *, int &, int &, int &); // ditto + int coord2bin(double *, int); // mapping atom coord to group bin // find_special: determine if atom j is in special list of atom i // if it is not, return 0 @@ -124,8 +122,8 @@ class NPair : protected Pointers { // if it is and special flag is 2 (otherwise), return 1,2,3 // for which level of neighbor it is (and which coeff it maps to) - inline int find_special(const tagint *list, const int *nspecial, - const tagint tag) const { + inline int find_special(const tagint *list, const int *nspecial, const tagint tag) const + { const int n1 = nspecial[0]; const int n2 = nspecial[1]; const int n3 = nspecial[2]; @@ -133,17 +131,26 @@ class NPair : protected Pointers { for (int i = 0; i < n3; i++) { if (list[i] == tag) { if (i < n1) { - if (special_flag[1] == 0) return -1; - else if (special_flag[1] == 1) return 0; - else return 1; + if (special_flag[1] == 0) + return -1; + else if (special_flag[1] == 1) + return 0; + else + return 1; } else if (i < n2) { - if (special_flag[2] == 0) return -1; - else if (special_flag[2] == 1) return 0; - else return 2; + if (special_flag[2] == 0) + return -1; + else if (special_flag[2] == 1) + return 0; + else + return 2; } else { - if (special_flag[3] == 0) return -1; - else if (special_flag[3] == 1) return 0; - else return 3; + if (special_flag[3] == 0) + return -1; + else if (special_flag[3] == 1) + return 0; + else + return 3; } } } @@ -154,7 +161,7 @@ class NPair : protected Pointers { ExecutionSpace execution_space; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/npair_copy.h b/src/npair_copy.h index c08a784188..b48a2ea8cb 100644 --- a/src/npair_copy.h +++ b/src/npair_copy.h @@ -33,7 +33,7 @@ class NPairCopy : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_full_bin.h b/src/npair_full_bin.h index 7f2760d155..8046175566 100644 --- a/src/npair_full_bin.h +++ b/src/npair_full_bin.h @@ -34,7 +34,7 @@ class NPairFullBin : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_full_bin_atomonly.h b/src/npair_full_bin_atomonly.h index 6aeb974327..ec7f9955b9 100644 --- a/src/npair_full_bin_atomonly.h +++ b/src/npair_full_bin_atomonly.h @@ -34,7 +34,7 @@ class NPairFullBinAtomonly : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_full_bin_ghost.h b/src/npair_full_bin_ghost.h index 2192d66dec..5393991628 100644 --- a/src/npair_full_bin_ghost.h +++ b/src/npair_full_bin_ghost.h @@ -34,7 +34,7 @@ class NPairFullBinGhost : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_full_multi.h b/src/npair_full_multi.h index 3ebf8ef2a0..2556003bf3 100644 --- a/src/npair_full_multi.h +++ b/src/npair_full_multi.h @@ -33,7 +33,7 @@ class NPairFullMulti : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_full_multi_old.h b/src/npair_full_multi_old.h index 0964d5c0e6..8fecc5b79d 100644 --- a/src/npair_full_multi_old.h +++ b/src/npair_full_multi_old.h @@ -33,7 +33,7 @@ class NPairFullMultiOld : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_full_nsq.h b/src/npair_full_nsq.h index 4c50a2f852..9d7cb20b14 100644 --- a/src/npair_full_nsq.h +++ b/src/npair_full_nsq.h @@ -33,7 +33,7 @@ class NPairFullNsq : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_full_nsq_ghost.h b/src/npair_full_nsq_ghost.h index 4e42ad8826..7175f825ad 100644 --- a/src/npair_full_nsq_ghost.h +++ b/src/npair_full_nsq_ghost.h @@ -34,7 +34,7 @@ class NPairFullNsqGhost : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_bin_atomonly_newton.h b/src/npair_half_bin_atomonly_newton.h index d903e92540..a8f4be652e 100644 --- a/src/npair_half_bin_atomonly_newton.h +++ b/src/npair_half_bin_atomonly_newton.h @@ -33,7 +33,7 @@ class NPairHalfBinAtomonlyNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_bin_newtoff.h b/src/npair_half_bin_newtoff.h index 9a26c10770..c443bdc9ec 100644 --- a/src/npair_half_bin_newtoff.h +++ b/src/npair_half_bin_newtoff.h @@ -33,7 +33,7 @@ class NPairHalfBinNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_bin_newtoff_ghost.h b/src/npair_half_bin_newtoff_ghost.h index 1923bf0db7..f7bf627879 100644 --- a/src/npair_half_bin_newtoff_ghost.h +++ b/src/npair_half_bin_newtoff_ghost.h @@ -33,7 +33,7 @@ class NPairHalfBinNewtoffGhost : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_bin_newton.h b/src/npair_half_bin_newton.h index 87ea216b32..275dad91c3 100644 --- a/src/npair_half_bin_newton.h +++ b/src/npair_half_bin_newton.h @@ -33,7 +33,7 @@ class NPairHalfBinNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_bin_newton_tri.h b/src/npair_half_bin_newton_tri.h index daf202fd20..c02b9abddc 100644 --- a/src/npair_half_bin_newton_tri.h +++ b/src/npair_half_bin_newton_tri.h @@ -33,7 +33,7 @@ class NPairHalfBinNewtonTri : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_multi_newtoff.h b/src/npair_half_multi_newtoff.h index 96065ed3f4..4711de4bcb 100644 --- a/src/npair_half_multi_newtoff.h +++ b/src/npair_half_multi_newtoff.h @@ -33,7 +33,7 @@ class NPairHalfMultiNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_multi_newton.h b/src/npair_half_multi_newton.h index 6bbf3fe0fa..b090c07675 100644 --- a/src/npair_half_multi_newton.h +++ b/src/npair_half_multi_newton.h @@ -33,7 +33,7 @@ class NPairHalfMultiNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_multi_newton_tri.h b/src/npair_half_multi_newton_tri.h index a33f9ee0c1..ba2c9e1853 100644 --- a/src/npair_half_multi_newton_tri.h +++ b/src/npair_half_multi_newton_tri.h @@ -33,7 +33,7 @@ class NPairHalfMultiNewtonTri : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_multi_old_newtoff.h b/src/npair_half_multi_old_newtoff.h index 5bb7f98dff..b9032329c2 100644 --- a/src/npair_half_multi_old_newtoff.h +++ b/src/npair_half_multi_old_newtoff.h @@ -33,7 +33,7 @@ class NPairHalfMultiOldNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_multi_old_newton.h b/src/npair_half_multi_old_newton.h index 45425586f2..b8fa7b5372 100644 --- a/src/npair_half_multi_old_newton.h +++ b/src/npair_half_multi_old_newton.h @@ -33,7 +33,7 @@ class NPairHalfMultiOldNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_multi_old_newton_tri.h b/src/npair_half_multi_old_newton_tri.h index 9efdb5a843..28ba65f50a 100644 --- a/src/npair_half_multi_old_newton_tri.h +++ b/src/npair_half_multi_old_newton_tri.h @@ -33,7 +33,7 @@ class NPairHalfMultiOldNewtonTri : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_nsq_newtoff.h b/src/npair_half_nsq_newtoff.h index 4c5d3e4151..209a2d239c 100644 --- a/src/npair_half_nsq_newtoff.h +++ b/src/npair_half_nsq_newtoff.h @@ -33,7 +33,7 @@ class NPairHalfNsqNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_nsq_newtoff_ghost.h b/src/npair_half_nsq_newtoff_ghost.h index 9d49bd6a5a..2e765c57b2 100644 --- a/src/npair_half_nsq_newtoff_ghost.h +++ b/src/npair_half_nsq_newtoff_ghost.h @@ -33,7 +33,7 @@ class NPairHalfNsqNewtoffGhost : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_nsq_newton.h b/src/npair_half_nsq_newton.h index bf832c4fda..726ad16d18 100644 --- a/src/npair_half_nsq_newton.h +++ b/src/npair_half_nsq_newton.h @@ -33,7 +33,7 @@ class NPairHalfNsqNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_respa_bin_newtoff.h b/src/npair_half_respa_bin_newtoff.h index cbc4b454df..c10f4d914a 100644 --- a/src/npair_half_respa_bin_newtoff.h +++ b/src/npair_half_respa_bin_newtoff.h @@ -33,7 +33,7 @@ class NPairHalfRespaBinNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_respa_bin_newton.h b/src/npair_half_respa_bin_newton.h index e6b5915b93..2b48ee1fc7 100644 --- a/src/npair_half_respa_bin_newton.h +++ b/src/npair_half_respa_bin_newton.h @@ -33,7 +33,7 @@ class NPairHalfRespaBinNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_respa_bin_newton_tri.h b/src/npair_half_respa_bin_newton_tri.h index 5c403e75ab..2462b7dd07 100644 --- a/src/npair_half_respa_bin_newton_tri.h +++ b/src/npair_half_respa_bin_newton_tri.h @@ -33,7 +33,7 @@ class NPairHalfRespaBinNewtonTri : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_respa_nsq_newtoff.h b/src/npair_half_respa_nsq_newtoff.h index 3edced1280..4e67c271e8 100644 --- a/src/npair_half_respa_nsq_newtoff.h +++ b/src/npair_half_respa_nsq_newtoff.h @@ -33,7 +33,7 @@ class NPairHalfRespaNsqNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_respa_nsq_newton.h b/src/npair_half_respa_nsq_newton.h index 1f554808fc..4cc9831d1b 100644 --- a/src/npair_half_respa_nsq_newton.h +++ b/src/npair_half_respa_nsq_newton.h @@ -33,7 +33,7 @@ class NPairHalfRespaNsqNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_bin_newtoff.h b/src/npair_half_size_bin_newtoff.h index 0ed9ab2e28..f508c20ed1 100644 --- a/src/npair_half_size_bin_newtoff.h +++ b/src/npair_half_size_bin_newtoff.h @@ -33,7 +33,7 @@ class NPairHalfSizeBinNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_bin_newton.h b/src/npair_half_size_bin_newton.h index 010ee26bac..fd1342bedc 100644 --- a/src/npair_half_size_bin_newton.h +++ b/src/npair_half_size_bin_newton.h @@ -33,7 +33,7 @@ class NPairHalfSizeBinNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_bin_newton_tri.h b/src/npair_half_size_bin_newton_tri.h index 648f2be1b1..068cdec02a 100644 --- a/src/npair_half_size_bin_newton_tri.h +++ b/src/npair_half_size_bin_newton_tri.h @@ -33,7 +33,7 @@ class NPairHalfSizeBinNewtonTri : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_multi_newtoff.h b/src/npair_half_size_multi_newtoff.h index ca3331c4d2..b2111c9c92 100644 --- a/src/npair_half_size_multi_newtoff.h +++ b/src/npair_half_size_multi_newtoff.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_multi_newton.h b/src/npair_half_size_multi_newton.h index 0cc7af9a11..b1228ce79d 100644 --- a/src/npair_half_size_multi_newton.h +++ b/src/npair_half_size_multi_newton.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_multi_newton_tri.h b/src/npair_half_size_multi_newton_tri.h index 5831b5cc03..4930f57aa4 100644 --- a/src/npair_half_size_multi_newton_tri.h +++ b/src/npair_half_size_multi_newton_tri.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiNewtonTri : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_multi_old_newtoff.h b/src/npair_half_size_multi_old_newtoff.h index 68d9ba00b4..d50e9306da 100644 --- a/src/npair_half_size_multi_old_newtoff.h +++ b/src/npair_half_size_multi_old_newtoff.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiOldNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_multi_old_newton.h b/src/npair_half_size_multi_old_newton.h index 2f4893b2e7..f947920513 100644 --- a/src/npair_half_size_multi_old_newton.h +++ b/src/npair_half_size_multi_old_newton.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiOldNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_multi_old_newton_tri.h b/src/npair_half_size_multi_old_newton_tri.h index 84958eb531..0fcea4ff0e 100644 --- a/src/npair_half_size_multi_old_newton_tri.h +++ b/src/npair_half_size_multi_old_newton_tri.h @@ -33,7 +33,7 @@ class NPairHalfSizeMultiOldNewtonTri : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_nsq_newtoff.h b/src/npair_half_size_nsq_newtoff.h index 3f064e848f..49dc75b26a 100644 --- a/src/npair_half_size_nsq_newtoff.h +++ b/src/npair_half_size_nsq_newtoff.h @@ -33,7 +33,7 @@ class NPairHalfSizeNsqNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_half_size_nsq_newton.h b/src/npair_half_size_nsq_newton.h index cfa9d8bae3..133a8ff0ae 100644 --- a/src/npair_half_size_nsq_newton.h +++ b/src/npair_half_size_nsq_newton.h @@ -33,7 +33,7 @@ class NPairHalfSizeNsqNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_halffull_newtoff.h b/src/npair_halffull_newtoff.h index 88e05ccdf5..56bd692b02 100644 --- a/src/npair_halffull_newtoff.h +++ b/src/npair_halffull_newtoff.h @@ -49,7 +49,7 @@ class NPairHalffullNewtoff : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_halffull_newton.h b/src/npair_halffull_newton.h index 8cf32ea6e8..916cebf74e 100644 --- a/src/npair_halffull_newton.h +++ b/src/npair_halffull_newton.h @@ -39,7 +39,7 @@ class NPairHalffullNewton : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_skip.h b/src/npair_skip.h index 043d0c7ac1..9d9aca52ba 100644 --- a/src/npair_skip.h +++ b/src/npair_skip.h @@ -41,7 +41,7 @@ class NPairSkip : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h index 9917194256..b3bc1bf0f0 100644 --- a/src/npair_skip_respa.h +++ b/src/npair_skip_respa.h @@ -35,7 +35,7 @@ class NPairSkipRespa : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_skip_size.h b/src/npair_skip_size.h index f8af7ded9c..f9fcf68f1b 100644 --- a/src/npair_skip_size.h +++ b/src/npair_skip_size.h @@ -34,7 +34,7 @@ class NPairSkipSize : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_skip_size_off2on.h b/src/npair_skip_size_off2on.h index cd5abec115..8ce8463de3 100644 --- a/src/npair_skip_size_off2on.h +++ b/src/npair_skip_size_off2on.h @@ -35,7 +35,7 @@ class NPairSkipSizeOff2on : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/npair_skip_size_off2on_oneside.h b/src/npair_skip_size_off2on_oneside.h index f79e1e31c6..f2060a0d35 100644 --- a/src/npair_skip_size_off2on_oneside.h +++ b/src/npair_skip_size_off2on_oneside.h @@ -35,7 +35,7 @@ class NPairSkipSizeOff2onOneside : public NPair { void build(class NeighList *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil.h b/src/nstencil.h index 821f9a7e55..137e2bd86b 100644 --- a/src/nstencil.h +++ b/src/nstencil.h @@ -20,32 +20,32 @@ namespace LAMMPS_NS { class NStencil : protected Pointers { public: - int istyle; // 1-N index into binnames - class NBin *nb; // ptr to NBin instance I depend on - bigint last_stencil; // last timestep stencil was created + int istyle; // 1-N index into binnames + class NBin *nb; // ptr to NBin instance I depend on + bigint last_stencil; // last timestep stencil was created - int nstencil; // # of bins in stencil - int *stencil; // list of bin offsets - int **stencilxyz; // bin offsets in xyz dims - int *nstencil_multi_old; // # bins in each type-based old multi stencil - int **stencil_multi_old; // list of bin offsets in each stencil - double **distsq_multi_old; // sq distances to bins in each stencil - int ** nstencil_multi; // # bins bins in each igroup-jgroup multi stencil - int *** stencil_multi; // list of bin offsets in each multi stencil - int ** maxstencil_multi; // max stencil size for each multi stencil - int maxcollections; // size of multi arrays + int nstencil; // # of bins in stencil + int *stencil; // list of bin offsets + int **stencilxyz; // bin offsets in xyz dims + int *nstencil_multi_old; // # bins in each type-based old multi stencil + int **stencil_multi_old; // list of bin offsets in each stencil + double **distsq_multi_old; // sq distances to bins in each stencil + int **nstencil_multi; // # bins bins in each igroup-jgroup multi stencil + int ***stencil_multi; // list of bin offsets in each multi stencil + int **maxstencil_multi; // max stencil size for each multi stencil + int maxcollections; // size of multi arrays - int sx,sy,sz; // extent of stencil in each dim - int **stencil_sx_multi; // analogs for each multi stencil + int sx, sy, sz; // extent of stencil in each dim + int **stencil_sx_multi; // analogs for each multi stencil int **stencil_sy_multi; int **stencil_sz_multi; - double cutoff_custom; // cutoff set by requestor + double cutoff_custom; // cutoff set by requestor // Arrays to store options for multi itype-jtype stencils - bool **flag_half_multi; // flag creation of a half stencil for icollection-jcollection - bool **flag_skip_multi; // skip creation of icollection-jcollection stencils (for newton on) - int **bin_collection_multi; // what collection to use for bin information + bool **flag_half_multi; // flag creation of a half stencil for icollection-jcollection + bool **flag_skip_multi; // skip creation of icollection-jcollection stencils (for newton on) + int **bin_collection_multi; // what collection to use for bin information NStencil(class LAMMPS *); virtual ~NStencil(); @@ -56,10 +56,9 @@ class NStencil : protected Pointers { virtual void create() = 0; - inline int get_maxstencil() {return maxstencil;} + inline int get_maxstencil() { return maxstencil; } protected: - // data from Neighbor class int neighstyle; @@ -73,9 +72,9 @@ class NStencil : protected Pointers { // data from NBin class - int mbinx,mbiny,mbinz; - double binsizex,binsizey,binsizez; - double bininvx,bininvy,bininvz; + int mbinx, mbiny, mbinz; + double binsizex, binsizey, binsizez; + double bininvx, bininvy, bininvz; // data from NBin class for multi @@ -100,25 +99,26 @@ class NStencil : protected Pointers { // data common to all NStencil variants - int xyzflag; // 1 if stencilxyz is allocated - int maxstencil; // max size of stencil - int maxstencil_multi_old; // max sizes of stencils + int xyzflag; // 1 if stencilxyz is allocated + int maxstencil; // max size of stencil + int maxstencil_multi_old; // max sizes of stencils int dimension; // methods for standard NStencil variants - void copy_bin_info(); // copy info from NBin class - double bin_distance(int, int, int); // distance between bin corners + void copy_bin_info(); // copy info from NBin class + double bin_distance(int, int, int); // distance between bin corners // methods for multi NStencil - double bin_distance_multi(int, int, int, int); // distance between bin corners for different collections - void copy_bin_info_multi(); // copy multi info from NBin class - virtual void set_stencil_properties(){} // determine which stencils to build and how + double bin_distance_multi(int, int, int, + int); // distance between bin corners for different collections + void copy_bin_info_multi(); // copy multi info from NBin class + virtual void set_stencil_properties() {} // determine which stencils to build and how }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/nstencil_full_bin_2d.h b/src/nstencil_full_bin_2d.h index 82f11b79db..528e4be820 100644 --- a/src/nstencil_full_bin_2d.h +++ b/src/nstencil_full_bin_2d.h @@ -33,7 +33,7 @@ class NStencilFullBin2d : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_full_bin_3d.h b/src/nstencil_full_bin_3d.h index 7622bba126..6b6288b4b5 100644 --- a/src/nstencil_full_bin_3d.h +++ b/src/nstencil_full_bin_3d.h @@ -33,7 +33,7 @@ class NStencilFullBin3d : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_full_ghost_bin_2d.h b/src/nstencil_full_ghost_bin_2d.h index b9ab2b5837..658503fbfa 100644 --- a/src/nstencil_full_ghost_bin_2d.h +++ b/src/nstencil_full_ghost_bin_2d.h @@ -33,7 +33,7 @@ class NStencilFullGhostBin2d : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_full_ghost_bin_3d.h b/src/nstencil_full_ghost_bin_3d.h index e64a7464c9..1c1147fc1c 100644 --- a/src/nstencil_full_ghost_bin_3d.h +++ b/src/nstencil_full_ghost_bin_3d.h @@ -33,7 +33,7 @@ class NStencilFullGhostBin3d : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_full_multi_2d.h b/src/nstencil_full_multi_2d.h index 6fea1af6c3..b9c8e90497 100644 --- a/src/nstencil_full_multi_2d.h +++ b/src/nstencil_full_multi_2d.h @@ -33,10 +33,9 @@ class NStencilFullMulti2d : public NStencil { protected: void set_stencil_properties(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_full_multi_3d.h b/src/nstencil_full_multi_3d.h index 8b9b7dba8e..57412c11cf 100644 --- a/src/nstencil_full_multi_3d.h +++ b/src/nstencil_full_multi_3d.h @@ -28,15 +28,14 @@ namespace LAMMPS_NS { class NStencilFullMulti3d : public NStencil { public: NStencilFullMulti3d(class LAMMPS *); - ~NStencilFullMulti3d(){} + ~NStencilFullMulti3d() {} void create(); protected: void set_stencil_properties(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_full_multi_old_2d.h b/src/nstencil_full_multi_old_2d.h index 47e2b80c69..16eee3ce28 100644 --- a/src/nstencil_full_multi_old_2d.h +++ b/src/nstencil_full_multi_old_2d.h @@ -33,7 +33,7 @@ class NStencilFullMultiOld2d : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_full_multi_old_3d.h b/src/nstencil_full_multi_old_3d.h index 630580dc4b..f62c9d1cf9 100644 --- a/src/nstencil_full_multi_old_3d.h +++ b/src/nstencil_full_multi_old_3d.h @@ -33,7 +33,7 @@ class NStencilFullMultiOld3d : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_bin_2d.h b/src/nstencil_half_bin_2d.h index 1de488b5cc..d5cc757833 100644 --- a/src/nstencil_half_bin_2d.h +++ b/src/nstencil_half_bin_2d.h @@ -33,7 +33,7 @@ class NStencilHalfBin2d : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_bin_2d_tri.h b/src/nstencil_half_bin_2d_tri.h index 53fa9afbd6..4b7fca1006 100644 --- a/src/nstencil_half_bin_2d_tri.h +++ b/src/nstencil_half_bin_2d_tri.h @@ -33,7 +33,7 @@ class NStencilHalfBin2dTri : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_bin_3d.h b/src/nstencil_half_bin_3d.h index e880c06929..306ef61aa9 100644 --- a/src/nstencil_half_bin_3d.h +++ b/src/nstencil_half_bin_3d.h @@ -33,7 +33,7 @@ class NStencilHalfBin3d : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_bin_3d_tri.h b/src/nstencil_half_bin_3d_tri.h index 1e1c28afdf..2de1099935 100644 --- a/src/nstencil_half_bin_3d_tri.h +++ b/src/nstencil_half_bin_3d_tri.h @@ -33,7 +33,7 @@ class NStencilHalfBin3dTri : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_multi_2d.h b/src/nstencil_half_multi_2d.h index 456083c223..022b3c7476 100644 --- a/src/nstencil_half_multi_2d.h +++ b/src/nstencil_half_multi_2d.h @@ -33,10 +33,9 @@ class NStencilHalfMulti2d : public NStencil { protected: void set_stencil_properties(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_multi_2d_tri.h b/src/nstencil_half_multi_2d_tri.h index e12b96fc6f..bb4aeca86c 100644 --- a/src/nstencil_half_multi_2d_tri.h +++ b/src/nstencil_half_multi_2d_tri.h @@ -35,7 +35,7 @@ class NStencilHalfMulti2dTri : public NStencil { void set_stencil_properties(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_multi_3d.h b/src/nstencil_half_multi_3d.h index 7ab25482a6..fadf3b0cf8 100644 --- a/src/nstencil_half_multi_3d.h +++ b/src/nstencil_half_multi_3d.h @@ -33,10 +33,9 @@ class NStencilHalfMulti3d : public NStencil { protected: void set_stencil_properties(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_multi_3d_tri.h b/src/nstencil_half_multi_3d_tri.h index 5b673ee3db..4ab137fb71 100644 --- a/src/nstencil_half_multi_3d_tri.h +++ b/src/nstencil_half_multi_3d_tri.h @@ -35,7 +35,7 @@ class NStencilHalfMulti3dTri : public NStencil { void set_stencil_properties(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_multi_old_2d.h b/src/nstencil_half_multi_old_2d.h index b75590bf52..0d6ee9361e 100644 --- a/src/nstencil_half_multi_old_2d.h +++ b/src/nstencil_half_multi_old_2d.h @@ -32,7 +32,7 @@ class NStencilHalfMultiOld2d : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_multi_old_2d_tri.h b/src/nstencil_half_multi_old_2d_tri.h index 253aec6d49..9adda3d3f6 100644 --- a/src/nstencil_half_multi_old_2d_tri.h +++ b/src/nstencil_half_multi_old_2d_tri.h @@ -32,7 +32,7 @@ class NStencilHalfMultiOld2dTri : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_multi_old_3d.h b/src/nstencil_half_multi_old_3d.h index da5288f910..6b6a6e2d00 100644 --- a/src/nstencil_half_multi_old_3d.h +++ b/src/nstencil_half_multi_old_3d.h @@ -32,7 +32,7 @@ class NStencilHalfMultiOld3d : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/nstencil_half_multi_old_3d_tri.h b/src/nstencil_half_multi_old_3d_tri.h index 7bd289a4de..bfe9ac8f09 100644 --- a/src/nstencil_half_multi_old_3d_tri.h +++ b/src/nstencil_half_multi_old_3d_tri.h @@ -32,7 +32,7 @@ class NStencilHalfMultiOld3dTri : public NStencil { void create(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo.h b/src/ntopo.h index 8a1899d810..3de8cfe73a 100644 --- a/src/ntopo.h +++ b/src/ntopo.h @@ -20,8 +20,8 @@ namespace LAMMPS_NS { class NTopo : protected Pointers { public: - int nbondlist,nanglelist,ndihedrallist,nimproperlist; - int **bondlist,**anglelist,**dihedrallist,**improperlist; + int nbondlist, nanglelist, ndihedrallist, nimproperlist; + int **bondlist, **anglelist, **dihedrallist, **improperlist; NTopo(class LAMMPS *); virtual ~NTopo(); @@ -31,9 +31,9 @@ class NTopo : protected Pointers { double memory_usage(); protected: - int me,nprocs; - int maxbond,maxangle,maxdihedral,maximproper; - int cluster_check; // copy from Neighbor + int me, nprocs; + int maxbond, maxangle, maxdihedral, maximproper; + int cluster_check; // copy from Neighbor void allocate_bond(); void allocate_angle(); @@ -45,7 +45,7 @@ class NTopo : protected Pointers { void dihedral_check(int, int **); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/ntopo_angle_all.h b/src/ntopo_angle_all.h index b7aa87ae1a..4f1e120f6c 100644 --- a/src/ntopo_angle_all.h +++ b/src/ntopo_angle_all.h @@ -31,7 +31,7 @@ class NTopoAngleAll : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_angle_partial.h b/src/ntopo_angle_partial.h index bbd9adfd30..ae9008bb72 100644 --- a/src/ntopo_angle_partial.h +++ b/src/ntopo_angle_partial.h @@ -31,7 +31,7 @@ class NTopoAnglePartial : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_angle_template.h b/src/ntopo_angle_template.h index 951a28546f..0ba576be92 100644 --- a/src/ntopo_angle_template.h +++ b/src/ntopo_angle_template.h @@ -31,7 +31,7 @@ class NTopoAngleTemplate : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_bond_all.h b/src/ntopo_bond_all.h index ffe48f6c5b..9cec5bfab3 100644 --- a/src/ntopo_bond_all.h +++ b/src/ntopo_bond_all.h @@ -31,7 +31,7 @@ class NTopoBondAll : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_bond_partial.h b/src/ntopo_bond_partial.h index 924d6c05a3..50eb84cae5 100644 --- a/src/ntopo_bond_partial.h +++ b/src/ntopo_bond_partial.h @@ -31,7 +31,7 @@ class NTopoBondPartial : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_bond_template.h b/src/ntopo_bond_template.h index f04bda7d88..a7b275fe5d 100644 --- a/src/ntopo_bond_template.h +++ b/src/ntopo_bond_template.h @@ -31,7 +31,7 @@ class NTopoBondTemplate : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_dihedral_all.h b/src/ntopo_dihedral_all.h index d152e46937..a41fccb4cd 100644 --- a/src/ntopo_dihedral_all.h +++ b/src/ntopo_dihedral_all.h @@ -31,7 +31,7 @@ class NTopoDihedralAll : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_dihedral_partial.h b/src/ntopo_dihedral_partial.h index 2cebe7c93f..e25aa76088 100644 --- a/src/ntopo_dihedral_partial.h +++ b/src/ntopo_dihedral_partial.h @@ -31,7 +31,7 @@ class NTopoDihedralPartial : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_dihedral_template.h b/src/ntopo_dihedral_template.h index e671005f8b..57e1414b54 100644 --- a/src/ntopo_dihedral_template.h +++ b/src/ntopo_dihedral_template.h @@ -31,7 +31,7 @@ class NTopoDihedralTemplate : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_improper_all.h b/src/ntopo_improper_all.h index 46a91ac73f..c339f25bf8 100644 --- a/src/ntopo_improper_all.h +++ b/src/ntopo_improper_all.h @@ -31,7 +31,7 @@ class NTopoImproperAll : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_improper_partial.h b/src/ntopo_improper_partial.h index fc59a573b0..b644269027 100644 --- a/src/ntopo_improper_partial.h +++ b/src/ntopo_improper_partial.h @@ -31,7 +31,7 @@ class NTopoImproperPartial : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/ntopo_improper_template.h b/src/ntopo_improper_template.h index 5e7c7b0d37..bd7ca4fa11 100644 --- a/src/ntopo_improper_template.h +++ b/src/ntopo_improper_template.h @@ -31,7 +31,7 @@ class NTopoImproperTemplate : public NTopo { void build(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/omp_compat.h b/src/omp_compat.h index 5cb40a7c71..a4fb3f93ba 100644 --- a/src/omp_compat.h +++ b/src/omp_compat.h @@ -1,3 +1,4 @@ +// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories diff --git a/src/output.h b/src/output.h index 2f00ff72f0..03e0abe215 100644 --- a/src/output.h +++ b/src/output.h @@ -24,73 +24,72 @@ class Dump; class Output : protected Pointers { public: - bigint next; // next timestep for any kind of output + bigint next; // next timestep for any kind of output - bigint next_thermo; // next timestep for thermo output - int thermo_every; // output freq for thermo, 0 if first/last only - bigint last_thermo; // last timestep thermo was output - char *var_thermo; // variable name for thermo freq, null pointer if every - int ivar_thermo; // variable index for thermo frequency - class Thermo *thermo; // Thermodynamic computations + bigint next_thermo; // next timestep for thermo output + int thermo_every; // output freq for thermo, 0 if first/last only + bigint last_thermo; // last timestep thermo was output + char *var_thermo; // variable name for thermo freq, null pointer if every + int ivar_thermo; // variable index for thermo frequency + class Thermo *thermo; // Thermodynamic computations - int ndump; // # of Dumps defined - int max_dump; // max size of Dump list - bigint next_dump_any; // next timestep for any Dump - int *every_dump; // write freq for each Dump, 0 if var - bigint *next_dump; // next timestep to do each Dump - bigint *last_dump; // last timestep each snapshot was output - char **var_dump; // variable name for dump frequency - int *ivar_dump; // variable index for dump frequency - Dump **dump; // list of defined Dumps + int ndump; // # of Dumps defined + int max_dump; // max size of Dump list + bigint next_dump_any; // next timestep for any Dump + int *every_dump; // write freq for each Dump, 0 if var + bigint *next_dump; // next timestep to do each Dump + bigint *last_dump; // last timestep each snapshot was output + char **var_dump; // variable name for dump frequency + int *ivar_dump; // variable index for dump frequency + Dump **dump; // list of defined Dumps - int restart_flag; // 1 if any restart files are written - int restart_flag_single; // 1 if single restart files are written - int restart_flag_double; // 1 if double restart files are written - bigint next_restart; // next timestep to write any restart file - bigint next_restart_single; // next timestep to write a single restart file - bigint next_restart_double; // next timestep to write a double restart file - int restart_every_single; // single restart file write freq, 0 if var - int restart_every_double; // double restart file write freq, 0 if var - bigint last_restart; // last timestep any restart file was output - int restart_toggle; // 0 if use restart2a as prefix, 1 if restart2b - char *var_restart_single; // variable name for single restart freq - char *var_restart_double; // variable name for double restart freq - int ivar_restart_single; // index of var_restart_single - int ivar_restart_double; // index of var_restart_double - char *restart1; // name single restart file - char *restart2a,*restart2b; // names of double restart files - class WriteRestart *restart; // class for writing restart files + int restart_flag; // 1 if any restart files are written + int restart_flag_single; // 1 if single restart files are written + int restart_flag_double; // 1 if double restart files are written + bigint next_restart; // next timestep to write any restart file + bigint next_restart_single; // next timestep to write a single restart file + bigint next_restart_double; // next timestep to write a double restart file + int restart_every_single; // single restart file write freq, 0 if var + int restart_every_double; // double restart file write freq, 0 if var + bigint last_restart; // last timestep any restart file was output + int restart_toggle; // 0 if use restart2a as prefix, 1 if restart2b + char *var_restart_single; // variable name for single restart freq + char *var_restart_double; // variable name for double restart freq + int ivar_restart_single; // index of var_restart_single + int ivar_restart_double; // index of var_restart_double + char *restart1; // name single restart file + char *restart2a, *restart2b; // names of double restart files + class WriteRestart *restart; // class for writing restart files - - typedef Dump *(*DumpCreator)(LAMMPS *,int,char**); - typedef std::map DumpCreatorMap; + typedef Dump *(*DumpCreator)(LAMMPS *, int, char **); + typedef std::map DumpCreatorMap; DumpCreatorMap *dump_map; Output(class LAMMPS *); ~Output(); void init(); - void setup(int memflag = 1); // initial output before run/min - void write(bigint); // output for current timestep - void write_dump(bigint); // force output of dump snapshots - void write_restart(bigint); // force output of a restart file - void reset_timestep(bigint); // reset next timestep for all output + void setup(int memflag = 1); // initial output before run/min + void write(bigint); // output for current timestep + void write_dump(bigint); // force output of dump snapshots + void write_restart(bigint); // force output of a restart file + void reset_timestep(bigint); // reset next timestep for all output void add_dump(int, char **); // add a Dump to Dump list void modify_dump(int, char **); // modify a Dump void delete_dump(char *); // delete a Dump from Dump list int find_dump(const char *); // find a Dump ID - void set_thermo(int, char **); // set thermo output freqquency - void create_thermo(int, char **); // create a thermo style - void create_restart(int, char **); // create Restart and restart files + void set_thermo(int, char **); // set thermo output freqquency + void create_thermo(int, char **); // create a thermo style + void create_restart(int, char **); // create Restart and restart files - void memory_usage(); // print out memory usage + void memory_usage(); // print out memory usage private: template static Dump *dump_creator(LAMMPS *, int, char **); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/pack.h b/src/pack.h index d17a8dfa7c..c540a0a6e0 100644 --- a/src/pack.h +++ b/src/pack.h @@ -14,12 +14,12 @@ // loop counters for doing a pack/unpack struct pack_plan_3d { - int nfast; // # of elements in fast index - int nmid; // # of elements in mid index - int nslow; // # of elements in slow index - int nstride_line; // stride between successive mid indices - int nstride_plane; // stride between successive slow indices - int nqty; // # of values/element + int nfast; // # of elements in fast index + int nmid; // # of elements in mid index + int nslow; // # of elements in slow index + int nstride_line; // stride between successive mid indices + int nstride_plane; // stride between successive slow indices + int nqty; // # of values/element }; #if !defined(FFT_PACK_POINTER) && !defined(FFT_PACK_MEMCPY) @@ -54,8 +54,8 @@ struct pack_plan_3d { static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) { - int in,out,fast,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + int in, out, fast, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane; nfast = plan->nfast; nmid = plan->nmid; @@ -65,11 +65,10 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) in = 0; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_plane; + plane = slow * nstride_plane; for (mid = 0; mid < nmid; mid++) { - out = plane + mid*nstride_line; - for (fast = 0; fast < nfast; fast++) - buf[in++] = data[out++]; + out = plane + mid * nstride_line; + for (fast = 0; fast < nfast; fast++) buf[in++] = data[out++]; } } } @@ -80,8 +79,8 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - int in,out,fast,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + int in, out, fast, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane; nfast = plan->nfast; nmid = plan->nmid; @@ -91,11 +90,10 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan out = 0; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_plane; + plane = slow * nstride_plane; for (mid = 0; mid < nmid; mid++) { - in = plane + mid*nstride_line; - for (fast = 0; fast < nfast; fast++) - data[in++] = buf[out++]; + in = plane + mid * nstride_line; + for (fast = 0; fast < nfast; fast++) data[in++] = buf[out++]; } } } @@ -106,8 +104,8 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - int in,out,fast,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + int in, out, fast, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane; nfast = plan->nfast; nmid = plan->nmid; @@ -117,11 +115,10 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = 0; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_line; + plane = slow * nstride_line; for (mid = 0; mid < nmid; mid++) { in = plane + mid; - for (fast = 0; fast < nfast; fast++, in += nstride_plane) - data[in] = buf[out++]; + for (fast = 0; fast < nfast; fast++, in += nstride_plane) data[in] = buf[out++]; } } } @@ -132,8 +129,8 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - int in,out,fast,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + int in, out, fast, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane; nfast = plan->nfast; nmid = plan->nmid; @@ -143,12 +140,12 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = 0; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_line; + plane = slow * nstride_line; for (mid = 0; mid < nmid; mid++) { - in = plane + 2*mid; + in = plane + 2 * mid; for (fast = 0; fast < nfast; fast++, in += nstride_plane) { data[in] = buf[out++]; - data[in+1] = buf[out++]; + data[in + 1] = buf[out++]; } } } @@ -161,8 +158,8 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - int in,out,iqty,instart,fast,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane,nqty; + int in, out, iqty, instart, fast, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane, nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -173,9 +170,9 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = 0; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_line; + plane = slow * nstride_line; for (mid = 0; mid < nmid; mid++) { - instart = plane + nqty*mid; + instart = plane + nqty * mid; for (fast = 0; fast < nfast; fast++, instart += nstride_plane) { in = instart; for (iqty = 0; iqty < nqty; iqty++) data[in++] = buf[out++]; @@ -191,8 +188,8 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - int in,out,fast,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane; + int in, out, fast, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -203,9 +200,8 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = 0; for (slow = 0; slow < nslow; slow++) { for (mid = 0; mid < nmid; mid++) { - in = slow + mid*nstride_plane; - for (fast = 0; fast < nfast; fast++, in += nstride_line) - data[in] = buf[out++]; + in = slow + mid * nstride_plane; + for (fast = 0; fast < nfast; fast++, in += nstride_line) data[in] = buf[out++]; } } } @@ -217,8 +213,8 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - int in,out,fast,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane; + int in, out, fast, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -229,10 +225,10 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = 0; for (slow = 0; slow < nslow; slow++) { for (mid = 0; mid < nmid; mid++) { - in = 2*slow + mid*nstride_plane; + in = 2 * slow + mid * nstride_plane; for (fast = 0; fast < nfast; fast++, in += nstride_line) { data[in] = buf[out++]; - data[in+1] = buf[out++]; + data[in + 1] = buf[out++]; } } } @@ -245,8 +241,8 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - int in,out,iqty,instart,fast,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,nqty; + int in, out, iqty, instart, fast, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -258,7 +254,7 @@ static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = 0; for (slow = 0; slow < nslow; slow++) { for (mid = 0; mid < nmid; mid++) { - instart = nqty*slow + mid*nstride_plane; + instart = nqty * slow + mid * nstride_plane; for (fast = 0; fast < nfast; fast++, instart += nstride_line) { in = instart; for (iqty = 0; iqty < nqty; iqty++) data[in++] = buf[out++]; @@ -282,9 +278,9 @@ static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*begin,*end; - int mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in, *out, *begin, *end; + int mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane; nfast = plan->nfast; nmid = plan->nmid; @@ -294,12 +290,11 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) in = buf; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_plane; + plane = slow * nstride_plane; for (mid = 0; mid < nmid; mid++) { - begin = &(data[plane+mid*nstride_line]); + begin = &(data[plane + mid * nstride_line]); end = begin + nfast; - for (out = begin; out < end; out++) - *(in++) = *out; + for (out = begin; out < end; out++) *(in++) = *out; } } } @@ -311,9 +306,9 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*begin,*end; - int mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in, *out, *begin, *end; + int mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane; nfast = plan->nfast; nmid = plan->nmid; @@ -323,12 +318,11 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan out = buf; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_plane; + plane = slow * nstride_plane; for (mid = 0; mid < nmid; mid++) { - begin = &(data[plane+mid*nstride_line]); + begin = &(data[plane + mid * nstride_line]); end = begin + nfast; - for (in = begin; in < end; in++) - *in = *(out++); + for (in = begin; in < end; in++) *in = *(out++); } } } @@ -340,9 +334,9 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*begin,*end; - int mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in, *out, *begin, *end; + int mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane; nfast = plan->nfast; nmid = plan->nmid; @@ -352,12 +346,11 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_line; + plane = slow * nstride_line; for (mid = 0; mid < nmid; mid++) { - begin = &(data[plane+mid]); - end = begin + nfast*nstride_plane; - for (in = begin; in < end; in += nstride_plane) - *in = *(out++); + begin = &(data[plane + mid]); + end = begin + nfast * nstride_plane; + for (in = begin; in < end; in += nstride_plane) *in = *(out++); } } } @@ -369,9 +362,9 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*begin,*end; - int mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in, *out, *begin, *end; + int mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane; nfast = plan->nfast; nmid = plan->nmid; @@ -381,13 +374,13 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_line; + plane = slow * nstride_line; for (mid = 0; mid < nmid; mid++) { - begin = &(data[plane+2*mid]); - end = begin + nfast*nstride_plane; + begin = &(data[plane + 2 * mid]); + end = begin + nfast * nstride_plane; for (in = begin; in < end; in += nstride_plane) { *in = *(out++); - *(in+1) = *(out++); + *(in + 1) = *(out++); } } } @@ -400,9 +393,9 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*instart,*begin,*end; - int iqty,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane,nqty; + PACK_DATA *in, *out, *instart, *begin, *end; + int iqty, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane, nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -413,10 +406,10 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_line; + plane = slow * nstride_line; for (mid = 0; mid < nmid; mid++) { - begin = &(data[plane+nqty*mid]); - end = begin + nfast*nstride_plane; + begin = &(data[plane + nqty * mid]); + end = begin + nfast * nstride_plane; for (instart = begin; instart < end; instart += nstride_plane) { in = instart; for (iqty = 0; iqty < nqty; iqty++) *(in++) = *(out++); @@ -432,9 +425,9 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*begin,*end; - int mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane; + PACK_DATA *in, *out, *begin, *end; + int mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -445,10 +438,9 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { for (mid = 0; mid < nmid; mid++) { - begin = &(data[slow+mid*nstride_plane]); - end = begin + nfast*nstride_line; - for (in = begin; in < end; in += nstride_line) - *in = *(out++); + begin = &(data[slow + mid * nstride_plane]); + end = begin + nfast * nstride_line; + for (in = begin; in < end; in += nstride_line) *in = *(out++); } } } @@ -460,9 +452,9 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*begin,*end; - int mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane; + PACK_DATA *in, *out, *begin, *end; + int mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -473,11 +465,11 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { for (mid = 0; mid < nmid; mid++) { - begin = &(data[2*slow+mid*nstride_plane]); - end = begin + nfast*nstride_line; + begin = &(data[2 * slow + mid * nstride_plane]); + end = begin + nfast * nstride_line; for (in = begin; in < end; in += nstride_line) { *in = *(out++); - *(in+1) = *(out++); + *(in + 1) = *(out++); } } } @@ -490,9 +482,9 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*instart,*begin,*end; - int iqty,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,nqty; + PACK_DATA *in, *out, *instart, *begin, *end; + int iqty, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -504,8 +496,8 @@ static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { for (mid = 0; mid < nmid; mid++) { - begin = &(data[nqty*slow+mid*nstride_plane]); - end = begin + nfast*nstride_line; + begin = &(data[nqty * slow + mid * nstride_plane]); + end = begin + nfast * nstride_line; for (instart = begin; instart < end; instart += nstride_line) { in = instart; for (iqty = 0; iqty < nqty; iqty++) *(in++) = *(out++); @@ -531,9 +523,9 @@ static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) { - PACK_DATA *in,*out; - int mid,slow,size; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane,upto; + PACK_DATA *in, *out; + int mid, slow, size; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane, upto; nfast = plan->nfast; nmid = plan->nmid; @@ -541,14 +533,14 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) nstride_line = plan->nstride_line; nstride_plane = plan->nstride_plane; - size = nfast*sizeof(PACK_DATA); + size = nfast * sizeof(PACK_DATA); for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_plane; - upto = slow*nmid*nfast; + plane = slow * nstride_plane; + upto = slow * nmid * nfast; for (mid = 0; mid < nmid; mid++) { - in = &(buf[upto+mid*nfast]); - out = &(data[plane+mid*nstride_line]); - memcpy(in,out,size); + in = &(buf[upto + mid * nfast]); + out = &(data[plane + mid * nstride_line]); + memcpy(in, out, size); } } } @@ -560,9 +552,9 @@ static void pack_3d(PACK_DATA *data, PACK_DATA *buf, struct pack_plan_3d *plan) static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out; - int mid,slow,size; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane,upto; + PACK_DATA *in, *out; + int mid, slow, size; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane, upto; nfast = plan->nfast; nmid = plan->nmid; @@ -570,14 +562,14 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan nstride_line = plan->nstride_line; nstride_plane = plan->nstride_plane; - size = nfast*sizeof(PACK_DATA); + size = nfast * sizeof(PACK_DATA); for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_plane; - upto = slow*nmid*nfast; + plane = slow * nstride_plane; + upto = slow * nmid * nfast; for (mid = 0; mid < nmid; mid++) { - in = &(data[plane+mid*nstride_line]); - out = &(buf[upto+mid*nfast]); - memcpy(in,out,size); + in = &(data[plane + mid * nstride_line]); + out = &(buf[upto + mid * nfast]); + memcpy(in, out, size); } } } @@ -589,9 +581,9 @@ static void unpack_3d(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*begin,*end; - int mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in, *out, *begin, *end; + int mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane; nfast = plan->nfast; nmid = plan->nmid; @@ -601,12 +593,11 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_line; + plane = slow * nstride_line; for (mid = 0; mid < nmid; mid++) { - begin = &(data[plane+mid]); - end = begin + nfast*nstride_plane; - for (in = begin; in < end; in += nstride_plane) - *in = *(out++); + begin = &(data[plane + mid]); + end = begin + nfast * nstride_plane; + for (in = begin; in < end; in += nstride_plane) *in = *(out++); } } } @@ -618,9 +609,9 @@ static void unpack_3d_permute1_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*begin,*end; - int mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane; + PACK_DATA *in, *out, *begin, *end; + int mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane; nfast = plan->nfast; nmid = plan->nmid; @@ -630,13 +621,13 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_line; + plane = slow * nstride_line; for (mid = 0; mid < nmid; mid++) { - begin = &(data[plane+2*mid]); - end = begin + nfast*nstride_plane; + begin = &(data[plane + 2 * mid]); + end = begin + nfast * nstride_plane; for (in = begin; in < end; in += nstride_plane) { *in = *(out++); - *(in+1) = *(out++); + *(in + 1) = *(out++); } } } @@ -649,9 +640,9 @@ static void unpack_3d_permute1_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*instart,*begin,*end; - int iqty,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,plane,nqty; + PACK_DATA *in, *out, *instart, *begin, *end; + int iqty, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, plane, nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -662,10 +653,10 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { - plane = slow*nstride_line; + plane = slow * nstride_line; for (mid = 0; mid < nmid; mid++) { - begin = &(data[plane+nqty*mid]); - end = begin + nfast*nstride_plane; + begin = &(data[plane + nqty * mid]); + end = begin + nfast * nstride_plane; for (instart = begin; instart < end; instart += nstride_plane) { in = instart; for (iqty = 0; iqty < nqty; iqty++) *(in++) = *(out++); @@ -681,9 +672,9 @@ static void unpack_3d_permute1_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*begin,*end; - int mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane; + PACK_DATA *in, *out, *begin, *end; + int mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -694,10 +685,9 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { for (mid = 0; mid < nmid; mid++) { - begin = &(data[slow+mid*nstride_plane]); - end = begin + nfast*nstride_line; - for (in = begin; in < end; in += nstride_line) - *in = *(out++); + begin = &(data[slow + mid * nstride_plane]); + end = begin + nfast * nstride_line; + for (in = begin; in < end; in += nstride_line) *in = *(out++); } } } @@ -709,9 +699,9 @@ static void unpack_3d_permute2_1(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*begin,*end; - int mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane; + PACK_DATA *in, *out, *begin, *end; + int mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane; nfast = plan->nfast; nmid = plan->nmid; @@ -722,11 +712,11 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { for (mid = 0; mid < nmid; mid++) { - begin = &(data[2*slow+mid*nstride_plane]); - end = begin + nfast*nstride_line; + begin = &(data[2 * slow + mid * nstride_plane]); + end = begin + nfast * nstride_line; for (in = begin; in < end; in += nstride_line) { *in = *(out++); - *(in+1) = *(out++); + *(in + 1) = *(out++); } } } @@ -739,9 +729,9 @@ static void unpack_3d_permute2_2(PACK_DATA *buf, PACK_DATA *data, struct pack_pl static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_plan_3d *plan) { - PACK_DATA *in,*out,*instart,*begin,*end; - int iqty,mid,slow; - int nfast,nmid,nslow,nstride_line,nstride_plane,nqty; + PACK_DATA *in, *out, *instart, *begin, *end; + int iqty, mid, slow; + int nfast, nmid, nslow, nstride_line, nstride_plane, nqty; nfast = plan->nfast; nmid = plan->nmid; @@ -753,8 +743,8 @@ static void unpack_3d_permute2_n(PACK_DATA *buf, PACK_DATA *data, struct pack_pl out = buf; for (slow = 0; slow < nslow; slow++) { for (mid = 0; mid < nmid; mid++) { - begin = &(data[nqty*slow+mid*nstride_plane]); - end = begin + nfast*nstride_line; + begin = &(data[nqty * slow + mid * nstride_plane]); + end = begin + nfast * nstride_line; for (instart = begin; instart < end; instart += nstride_line) { in = instart; for (iqty = 0; iqty < nqty; iqty++) *(in++) = *(out++); diff --git a/src/pair.h b/src/pair.h index ac0e5e7390..bce353d690 100644 --- a/src/pair.h +++ b/src/pair.h @@ -14,7 +14,7 @@ #ifndef LMP_PAIR_H #define LMP_PAIR_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { @@ -32,91 +32,91 @@ class Pair : protected Pointers { friend class Info; public: - static int instance_total; // # of Pair classes ever instantiated + static int instance_total; // # of Pair classes ever instantiated - double eng_vdwl,eng_coul; // accumulated energies - double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz - double *eatom,**vatom; // accumulated per-atom energy/virial - double **cvatom; // accumulated per-atom centroid virial + double eng_vdwl, eng_coul; // accumulated energies + double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz + double *eatom, **vatom; // accumulated per-atom energy/virial + double **cvatom; // accumulated per-atom centroid virial - double cutforce; // max cutoff for all atom pairs - double **cutsq; // cutoff sq for each atom pair - int **setflag; // 0/1 = whether each i,j has been set + double cutforce; // max cutoff for all atom pairs + double **cutsq; // cutoff sq for each atom pair + int **setflag; // 0/1 = whether each i,j has been set - int comm_forward; // size of forward communication (0 if none) - int comm_reverse; // size of reverse communication (0 if none) - int comm_reverse_off; // size of reverse comm even if newton off + int comm_forward; // size of forward communication (0 if none) + int comm_reverse; // size of reverse communication (0 if none) + int comm_reverse_off; // size of reverse comm even if newton off - int single_enable; // 1 if single() routine exists - int single_hessian_enable; // 1 if single_hessian() routine exists - int restartinfo; // 1 if pair style writes restart info - int respa_enable; // 1 if inner/middle/outer rRESPA routines - int one_coeff; // 1 if allows only one coeff * * call - int manybody_flag; // 1 if a manybody potential - int unit_convert_flag; // value != 0 indicates support for unit conversion. - int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute() - int writedata; // 1 if writes coeffs to data file - int finitecutflag; // 1 if cut depends on finite atom size - int ghostneigh; // 1 if pair style needs neighbors of ghosts - double **cutghost; // cutoff for each ghost pair + int single_enable; // 1 if single() routine exists + int single_hessian_enable; // 1 if single_hessian() routine exists + int restartinfo; // 1 if pair style writes restart info + int respa_enable; // 1 if inner/middle/outer rRESPA routines + int one_coeff; // 1 if allows only one coeff * * call + int manybody_flag; // 1 if a manybody potential + int unit_convert_flag; // value != 0 indicates support for unit conversion. + int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute() + int writedata; // 1 if writes coeffs to data file + int finitecutflag; // 1 if cut depends on finite atom size + int ghostneigh; // 1 if pair style needs neighbors of ghosts + double **cutghost; // cutoff for each ghost pair - int ewaldflag; // 1 if compatible with Ewald solver - int pppmflag; // 1 if compatible with PPPM solver - int msmflag; // 1 if compatible with MSM solver - int dispersionflag; // 1 if compatible with LJ/dispersion solver - int tip4pflag; // 1 if compatible with TIP4P solver - int dipoleflag; // 1 if compatible with dipole solver - int spinflag; // 1 if compatible with spin solver - int reinitflag; // 1 if compatible with fix adapt and alike + int ewaldflag; // 1 if compatible with Ewald solver + int pppmflag; // 1 if compatible with PPPM solver + int msmflag; // 1 if compatible with MSM solver + int dispersionflag; // 1 if compatible with LJ/dispersion solver + int tip4pflag; // 1 if compatible with TIP4P solver + int dipoleflag; // 1 if compatible with dipole solver + int spinflag; // 1 if compatible with spin solver + int reinitflag; // 1 if compatible with fix adapt and alike - int centroidstressflag; // centroid stress compared to two-body stress - // CENTROID_SAME = same as two-body stress - // CENTROID_AVAIL = different and implemented - // CENTROID_NOTAVAIL = different, not yet implemented + int centroidstressflag; // centroid stress compared to two-body stress + // CENTROID_SAME = same as two-body stress + // CENTROID_AVAIL = different and implemented + // CENTROID_NOTAVAIL = different, not yet implemented - int tail_flag; // pair_modify flag for LJ tail correction - double etail,ptail; // energy/pressure tail corrections - double etail_ij,ptail_ij; + int tail_flag; // pair_modify flag for LJ tail correction + double etail, ptail; // energy/pressure tail corrections + double etail_ij, ptail_ij; - int evflag; // energy,virial settings - int eflag_either,eflag_global,eflag_atom; - int vflag_either,vflag_global,vflag_atom,cvflag_atom; + int evflag; // energy,virial settings + int eflag_either, eflag_global, eflag_atom; + int vflag_either, vflag_global, vflag_atom, cvflag_atom; - int ncoultablebits; // size of Coulomb table, accessed by KSpace - int ndisptablebits; // size of dispersion table + int ncoultablebits; // size of Coulomb table, accessed by KSpace + int ndisptablebits; // size of dispersion table double tabinnersq; double tabinnerdispsq; - double *rtable,*drtable,*ftable,*dftable,*ctable,*dctable; - double *etable,*detable,*ptable,*dptable,*vtable,*dvtable; + double *rtable, *drtable, *ftable, *dftable, *ctable, *dctable; + double *etable, *detable, *ptable, *dptable, *vtable, *dvtable; double *rdisptable, *drdisptable, *fdisptable, *dfdisptable; double *edisptable, *dedisptable; - int ncoulshiftbits,ncoulmask; + int ncoulshiftbits, ncoulmask; int ndispshiftbits, ndispmask; - int nextra; // # of extra quantities pair style calculates - double *pvector; // vector of extra pair quantities + int nextra; // # of extra quantities pair style calculates + double *pvector; // vector of extra pair quantities - int single_extra; // number of extra single values calculated - double *svector; // vector of extra single quantities + int single_extra; // number of extra single values calculated + double *svector; // vector of extra single quantities - class NeighList *list; // standard neighbor list used by most pairs - class NeighList *listhalf; // half list used by some pairs - class NeighList *listfull; // full list used by some pairs + class NeighList *list; // standard neighbor list used by most pairs + class NeighList *listhalf; // half list used by some pairs + class NeighList *listfull; // full list used by some pairs - int allocated; // 0/1 = whether arrays are allocated - // public so external driver can check - int compute_flag; // 0 if skip compute() - int mixed_flag; // 1 if all itype != jtype coeffs are from mixing + int allocated; // 0/1 = whether arrays are allocated + // public so external driver can check + int compute_flag; // 0 if skip compute() + int mixed_flag; // 1 if all itype != jtype coeffs are from mixing - enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // mixing options + enum { GEOMETRIC, ARITHMETIC, SIXTHPOWER }; // mixing options - int beyond_contact, nondefault_history_transfer; // for granular styles + int beyond_contact, nondefault_history_transfer; // for granular styles // KOKKOS host/device flag and data masks ExecutionSpace execution_space; - unsigned int datamask_read,datamask_modify; - int kokkosable; // 1 if Kokkos pair + unsigned int datamask_read, datamask_modify; + int kokkosable; // 1 if Kokkos pair Pair(class LAMMPS *); virtual ~Pair(); @@ -136,15 +136,12 @@ class Pair : protected Pointers { // need to be public, so can be called by pair_style reaxc void v_tally(int, double *, double *); - void ev_tally(int, int, int, int, double, double, double, - double, double, double); - void ev_tally3(int, int, int, double, double, - double *, double *, double *, double *); + void ev_tally(int, int, int, int, double, double, double, double, double, double); + void ev_tally3(int, int, int, double, double, double *, double *, double *, double *); void v_tally3(int, int, int, double *, double *, double *, double *); - void v_tally4(int, int, int, int, double *, double *, double *, - double *, double *, double *); - void ev_tally_xyz(int, int, int, int, double, double, - double, double, double, double, double, double); + void v_tally4(int, int, int, int, double *, double *, double *, double *, double *, double *); + void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double, + double); // general child-class methods @@ -153,20 +150,19 @@ class Pair : protected Pointers { virtual void compute_middle() {} virtual void compute_outer(int, int) {} - virtual double single(int, int, int, int, - double, double, double, - double& fforce) { + virtual double single(int, int, int, int, double, double, double, double &fforce) + { fforce = 0.0; return 0.0; } void hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]); - virtual double single_hessian(int, int, int, int, - double, double[3], double, double, - double& fforce, double d2u[6]) { + virtual double single_hessian(int, int, int, int, double, double[3], double, double, + double &fforce, double d2u[6]) + { fforce = 0.0; - for (int i=0; i<6; i++) d2u[i] = 0; + for (int i = 0; i < 6; i++) d2u[i] = 0; return 0.0; } @@ -175,7 +171,7 @@ class Pair : protected Pointers { virtual void init_style(); virtual void init_list(int, class NeighList *); - virtual double init_one(int, int) {return 0.0;} + virtual double init_one(int, int) { return 0.0; } virtual void init_tables(double, double *); virtual void init_tables_disp(double); @@ -189,62 +185,66 @@ class Pair : protected Pointers { virtual void write_data(FILE *) {} virtual void write_data_all(FILE *) {} - virtual int pack_forward_comm(int, int *, double *, int, int *) {return 0;} + virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; } virtual void unpack_forward_comm(int, int, double *) {} - virtual int pack_reverse_comm(int, int, double *) {return 0;} + virtual int pack_reverse_comm(int, int, double *) { return 0; } virtual void unpack_reverse_comm(int, int *, double *) {} virtual double memory_usage(); - void set_copymode(int value) {copymode = value;} + void set_copymode(int value) { copymode = value; } // specific child-class methods for certain Pair styles - virtual void *extract(const char *, int &) {return nullptr;} + virtual void *extract(const char *, int &) { return nullptr; } virtual void swap_eam(double *, double **) {} virtual void reset_dt() {} virtual void min_xf_pointers(int, double **, double **) {} virtual void min_xf_get(int) {} virtual void min_x_set(int) {} - virtual void transfer_history(double *, double*) {} - virtual double atom2cut(int) {return 0.0;} - virtual double radii2cut(double,double) {return 0.0;} + virtual void transfer_history(double *, double *) {} + virtual double atom2cut(int) { return 0.0; } + virtual double radii2cut(double, double) { return 0.0; } // management of callbacks to be run from ev_tally() protected: int num_tally_compute; class Compute **list_tally_compute; + public: virtual void add_tally_callback(class Compute *); virtual void del_tally_callback(class Compute *); protected: - int instance_me; // which Pair class instantiation I am - int special_lj[4]; // copied from force->special_lj for Kokkos - int suffix_flag; // suffix compatibility flag + int instance_me; // which Pair class instantiation I am + int special_lj[4]; // copied from force->special_lj for Kokkos + int suffix_flag; // suffix compatibility flag - // pair_modify settings - int offset_flag,mix_flag; // flags for offset and mixing + // pair_modify settings + int offset_flag, mix_flag; // flags for offset and mixing double tabinner; // inner cutoff for Coulomb table double tabinner_disp; // inner cutoff for dispersion table protected: // for mapping of elements to atom types and parameters // mostly used for manybody potentials - int nelements; // # of unique elements - char **elements; // names of unique elements - int *elem1param; // mapping from elements to parameters - int **elem2param; // mapping from element pairs to parameters - int ***elem3param; // mapping from element triplets to parameters - int *map; // mapping from atom types to elements - int nparams; // # of stored parameter sets - int maxparam; // max # of parameter sets - void map_element2type(int, char**, bool update_setflag=true); + int nelements; // # of unique elements + char **elements; // names of unique elements + int *elem1param; // mapping from elements to parameters + int **elem2param; // mapping from element pairs to parameters + int ***elem3param; // mapping from element triplets to parameters + int *map; // mapping from atom types to elements + int nparams; // # of stored parameter sets + int maxparam; // max # of parameter sets + void map_element2type(int, char **, bool update_setflag = true); public: // custom data type for accessing Coulomb tables - typedef union {int i; float f;} union_int_float_t; + typedef union { + int i; + float f; + } union_int_float_t; // Accessor for the user-intel package to determine virial calc for hybrid @@ -252,34 +252,33 @@ class Pair : protected Pointers { protected: int vflag_fdotr; - int maxeatom,maxvatom,maxcvatom; + int maxeatom, maxvatom, maxcvatom; - int copymode; // if set, do not deallocate during destruction - // required when classes are used as functors by Kokkos + int copymode; // if set, do not deallocate during destruction + // required when classes are used as functors by Kokkos - void ev_init(int eflag, int vflag, int alloc = 1) { - if (eflag||vflag) ev_setup(eflag, vflag, alloc); - else ev_unset(); + void ev_init(int eflag, int vflag, int alloc = 1) + { + if (eflag || vflag) + ev_setup(eflag, vflag, alloc); + else + ev_unset(); } virtual void ev_setup(int, int, int alloc = 1); void ev_unset(); void ev_tally_full(int, double, double, double, double, double, double); - void ev_tally_xyz_full(int, double, double, - double, double, double, double, double, double); - void ev_tally4(int, int, int, int, double, - double *, double *, double *, double *, double *, double *); + void ev_tally_xyz_full(int, double, double, double, double, double, double, double, double); + void ev_tally4(int, int, int, int, double, double *, double *, double *, double *, double *, + double *); void ev_tally_tip4p(int, int *, double *, double, double); void v_tally2(int, int, double, double *); - void v_tally_tensor(int, int, int, int, - double, double, double, double, double, double); + void v_tally_tensor(int, int, int, int, double, double, double, double, double, double); void virial_fdotr_compute(); - inline int sbmask(int j) const { - return j >> SBBITS & 3; - } + inline int sbmask(int j) const { return j >> SBBITS & 3; } }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/pair_beck.h b/src/pair_beck.h index d86d48b7e9..15c59baa95 100644 --- a/src/pair_beck.h +++ b/src/pair_beck.h @@ -41,13 +41,13 @@ class PairBeck : public Pair { protected: double cut_global; double **cut; - double **AA,**BB; - double **aa,**alpha,**beta; + double **AA, **BB; + double **aa, **alpha, **beta; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_born.h b/src/pair_born.h index 074ea0cd1c..078b2a1cc1 100644 --- a/src/pair_born.h +++ b/src/pair_born.h @@ -45,13 +45,13 @@ class PairBorn : public Pair { protected: double cut_global; double **cut; - double **a,**rho,**sigma,**c, **d; - double **rhoinv,**born1,**born2,**born3,**offset; + double **a, **rho, **sigma, **c, **d; + double **rhoinv, **born1, **born2, **born3, **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_born_coul_dsf.h b/src/pair_born_coul_dsf.h index c5d60402f1..c4cd246c5d 100644 --- a/src/pair_born_coul_dsf.h +++ b/src/pair_born_coul_dsf.h @@ -42,17 +42,17 @@ class PairBornCoulDSF : public Pair { double single(int, int, int, int, double, double, double, double &); protected: - double cut_lj_global,alpha; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **a,**rho,**sigma,**c,**d; - double **rhoinv,**born1,**born2,**born3,**offset; - double f_shift,e_shift; + double cut_lj_global, alpha; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **a, **rho, **sigma, **c, **d; + double **rhoinv, **born1, **born2, **born3, **offset; + double f_shift, e_shift; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_born_coul_wolf.h b/src/pair_born_coul_wolf.h index 73bdbbc716..eec0743d34 100644 --- a/src/pair_born_coul_wolf.h +++ b/src/pair_born_coul_wolf.h @@ -42,16 +42,16 @@ class PairBornCoulWolf : public Pair { double single(int, int, int, int, double, double, double, double &); protected: - double cut_lj_global,alf; - double **cut_lj,**cut_ljsq; - double cut_coul,cut_coulsq; - double **a,**rho,**sigma,**c,**d; - double **rhoinv,**born1,**born2,**born3,**offset; + double cut_lj_global, alf; + double **cut_lj, **cut_ljsq; + double cut_coul, cut_coulsq; + double **a, **rho, **sigma, **c, **d; + double **rhoinv, **born1, **born2, **born3, **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_buck.h b/src/pair_buck.h index d93dc89bda..e603d6f908 100644 --- a/src/pair_buck.h +++ b/src/pair_buck.h @@ -44,13 +44,13 @@ class PairBuck : public Pair { protected: double cut_global; double **cut; - double **a,**rho,**c; - double **rhoinv,**buck1,**buck2,**offset; + double **a, **rho, **c; + double **rhoinv, **buck1, **buck2, **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h index 3f57de3bcc..9bae32d740 100644 --- a/src/pair_buck_coul_cut.h +++ b/src/pair_buck_coul_cut.h @@ -43,16 +43,16 @@ class PairBuckCoulCut : public Pair { void *extract(const char *, int &); protected: - double cut_lj_global,cut_coul_global; - double **cut_lj,**cut_ljsq; - double **cut_coul,**cut_coulsq; - double **a,**rho,**c; - double **rhoinv,**buck1,**buck2,**offset; + double cut_lj_global, cut_coul_global; + double **cut_lj, **cut_ljsq; + double **cut_coul, **cut_coulsq; + double **a, **rho, **c; + double **rhoinv, **buck1, **buck2, **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h index c91683c12b..c2dc927981 100644 --- a/src/pair_coul_cut.h +++ b/src/pair_coul_cut.h @@ -44,12 +44,12 @@ class PairCoulCut : public Pair { protected: double cut_global; - double **cut,**scale; + double **cut, **scale; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_coul_cut_global.h b/src/pair_coul_cut_global.h index 2dfdcb6868..bca47d088d 100644 --- a/src/pair_coul_cut_global.h +++ b/src/pair_coul_cut_global.h @@ -31,7 +31,7 @@ class PairCoulCutGlobal : public PairCoulCut { void *extract(const char *, int &); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_coul_debye.h b/src/pair_coul_debye.h index cb2758dd99..06dccf1b55 100644 --- a/src/pair_coul_debye.h +++ b/src/pair_coul_debye.h @@ -37,7 +37,7 @@ class PairCoulDebye : public PairCoulCut { double kappa; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_coul_dsf.h b/src/pair_coul_dsf.h index 91937c37ed..6406904106 100644 --- a/src/pair_coul_dsf.h +++ b/src/pair_coul_dsf.h @@ -41,14 +41,14 @@ class PairCoulDSF : public Pair { void *extract(const char *, int &); protected: - double cut_coul,cut_coulsq; + double cut_coul, cut_coulsq; double alpha; - double f_shift,e_shift; + double f_shift, e_shift; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h index 548e17f37e..04c567def5 100644 --- a/src/pair_coul_streitz.h +++ b/src/pair_coul_streitz.h @@ -46,7 +46,7 @@ class PairCoulStreitz : public Pair { int nmax; double precision; - Param *params; // parameter sets for elements + Param *params; // parameter sets for elements // Kspace parameters int kspacetype; @@ -66,18 +66,14 @@ class PairCoulStreitz : public Pair { virtual void read_file(char *); void setup_params(); double self(Param *, double); - void coulomb_integral_wolf(double, double, double, double &, double &, - double &, double &); - void wolf_sum(double, double, double, double, double, double, double, - double, double &, double &); - void coulomb_integral_ewald(double, double, double, double &, double &, - double &, double &); - void ewald_sum(double, double, double, double, double, double, double, - double, double &, double &, double); - + void coulomb_integral_wolf(double, double, double, double &, double &, double &, double &); + void wolf_sum(double, double, double, double, double, double, double, double, double &, double &); + void coulomb_integral_ewald(double, double, double, double &, double &, double &, double &); + void ewald_sum(double, double, double, double, double, double, double, double, double &, double &, + double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_coul_wolf.h b/src/pair_coul_wolf.h index 584af0cbe3..74940a4e6b 100644 --- a/src/pair_coul_wolf.h +++ b/src/pair_coul_wolf.h @@ -40,12 +40,12 @@ class PairCoulWolf : public Pair { double single(int, int, int, int, double, double, double, double &); protected: - double cut_coul,cut_coulsq,alf; + double cut_coul, cut_coulsq, alf; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_deprecated.h b/src/pair_deprecated.h index 8bb623e895..02f7efcee3 100644 --- a/src/pair_deprecated.h +++ b/src/pair_deprecated.h @@ -33,10 +33,9 @@ class PairDeprecated : public Pair { virtual void compute(int, int) {} virtual void settings(int, char **); virtual void coeff(int, char **) {} - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_dpd.h b/src/pair_dpd.h index 2578ec3d63..abbcc1bad7 100644 --- a/src/pair_dpd.h +++ b/src/pair_dpd.h @@ -42,17 +42,17 @@ class PairDPD : public Pair { double single(int, int, int, int, double, double, double, double &); protected: - double cut_global,temperature; + double cut_global, temperature; int seed; double **cut; - double **a0,**gamma; + double **a0, **gamma; double **sigma; class RanMars *random; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_dpd_tstat.h b/src/pair_dpd_tstat.h index 75f05f6128..291d160d4e 100644 --- a/src/pair_dpd_tstat.h +++ b/src/pair_dpd_tstat.h @@ -39,10 +39,10 @@ class PairDPDTstat : public PairDPD { void write_data_all(FILE *); protected: - double t_start,t_stop; + double t_start, t_stop; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_gauss.h b/src/pair_gauss.h index 00479b5049..a4c68e11b5 100644 --- a/src/pair_gauss.h +++ b/src/pair_gauss.h @@ -28,7 +28,7 @@ class PairGauss : public Pair { public: PairGauss(class LAMMPS *); virtual ~PairGauss(); - virtual void compute(int,int); + virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); double init_one(int, int); @@ -44,13 +44,13 @@ class PairGauss : public Pair { protected: double cut_global; double **cut; - double **a,**b; + double **a, **b; double **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index fd88ae72f6..5599fbdb6c 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -35,6 +35,7 @@ class PairHybrid : public Pair { friend class Neighbor; friend class Respa; friend class PairDeprecated; + public: PairHybrid(class LAMMPS *); virtual ~PairHybrid(); @@ -61,37 +62,37 @@ class PairHybrid : public Pair { virtual void add_tally_callback(class Compute *); virtual void del_tally_callback(class Compute *); double atom2cut(int); - double radii2cut(double,double); + double radii2cut(double, double); protected: - int nstyles; // # of sub-styles - Pair **styles; // list of Pair style classes - char **keywords; // style name of each Pair style - int *multiple; // 0 if style used once, else Mth instance + int nstyles; // # of sub-styles + Pair **styles; // list of Pair style classes + char **keywords; // style name of each Pair style + int *multiple; // 0 if style used once, else Mth instance - int outerflag; // toggle compute() when invoked by outer() - int respaflag; // 1 if different substyles are assigned to - // different r-RESPA levels + int outerflag; // toggle compute() when invoked by outer() + int respaflag; // 1 if different substyles are assigned to + // different r-RESPA levels - int **nmap; // # of sub-styles itype,jtype points to - int ***map; // list of sub-styles itype,jtype points to - double **special_lj; // list of per style LJ exclusion factors - double **special_coul; // list of per style Coulomb exclusion factors - int *compute_tally; // list of on/off flags for tally computes + int **nmap; // # of sub-styles itype,jtype points to + int ***map; // list of sub-styles itype,jtype points to + double **special_lj; // list of per style LJ exclusion factors + double **special_coul; // list of per style Coulomb exclusion factors + int *compute_tally; // list of on/off flags for tally computes void allocate(); void flags(); virtual void init_svector(); - virtual void copy_svector(int,int); + virtual void copy_svector(int, int); - void modify_special(int, int, char**); + void modify_special(int, int, char **); double *save_special(); void set_special(int); void restore_special(double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index 2342e9e060..837ae1be79 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -31,10 +31,10 @@ class PairHybridOverlay : public PairHybrid { void coeff(int, char **); void init_svector(); - void copy_svector(int,int); + void copy_svector(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h index d8d0bdc6d1..777eba7120 100644 --- a/src/pair_hybrid_scaled.h +++ b/src/pair_hybrid_scaled.h @@ -32,7 +32,7 @@ class PairHybridScaled : public PairHybrid { PairHybridScaled(class LAMMPS *); virtual ~PairHybridScaled(); virtual void compute(int, int); - virtual void settings(int, char**); + virtual void settings(int, char **); virtual void coeff(int, char **); virtual void write_restart(FILE *); @@ -40,7 +40,7 @@ class PairHybridScaled : public PairHybrid { virtual double single(int, int, int, int, double, double, double, double &); void init_svector(); - void copy_svector(int,int); + void copy_svector(int, int); protected: double **fsum, **tsum; @@ -50,7 +50,7 @@ class PairHybridScaled : public PairHybrid { int nmaxfsum; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj96_cut.h b/src/pair_lj96_cut.h index 13e23c9679..9a1baaa581 100644 --- a/src/pair_lj96_cut.h +++ b/src/pair_lj96_cut.h @@ -49,14 +49,14 @@ class PairLJ96Cut : public Pair { protected: double cut_global; double **cut; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; double *cut_respa; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_cubic.h b/src/pair_lj_cubic.h index 0a9875574f..2ae40c9765 100644 --- a/src/pair_lj_cubic.h +++ b/src/pair_lj_cubic.h @@ -40,13 +40,13 @@ class PairLJCubic : public Pair { double single(int, int, int, int, double, double, double, double &); protected: - double **cut,**cut_inner,**cut_inner_sq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4; + double **cut, **cut_inner, **cut_inner_sq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_cubic_const.h b/src/pair_lj_cubic_const.h index 3bf59d122d..9932e3c0b1 100644 --- a/src/pair_lj_cubic_const.h +++ b/src/pair_lj_cubic_const.h @@ -19,14 +19,14 @@ namespace PairLJCubicConstants { // LJ quantities scaled by epsilon and rmin = sigma*2^1/6 - static constexpr double RT6TWO = 1.1224620483093730; // 2^1/6 - static constexpr double SS = 1.1086834179687215; // inflection point (13/7)^1/6 - static constexpr double PHIS = -0.7869822485207097; // energy at s - static constexpr double DPHIDS = 2.6899008972047196; // gradient at s - static constexpr double A3 = 27.9335700460986445; // cubic coefficient - static constexpr double SM = 1.5475372709146737; // cubic cutoff = s*67/48} -} -} + static constexpr double RT6TWO = 1.1224620483093730; // 2^1/6 + static constexpr double SS = 1.1086834179687215; // inflection point (13/7)^1/6 + static constexpr double PHIS = -0.7869822485207097; // energy at s + static constexpr double DPHIDS = 2.6899008972047196; // gradient at s + static constexpr double A3 = 27.9335700460986445; // cubic coefficient + static constexpr double SM = 1.5475372709146737; // cubic cutoff = s*67/48} +} // namespace PairLJCubicConstants +} // namespace LAMMPS_NS #endif // python script to compute the constants diff --git a/src/pair_lj_cut.h b/src/pair_lj_cut.h index 422b37e6d4..d4cd87de11 100644 --- a/src/pair_lj_cut.h +++ b/src/pair_lj_cut.h @@ -49,14 +49,14 @@ class PairLJCut : public Pair { protected: double cut_global; double **cut; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; double *cut_respa; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h index beb09a9495..ff73a4c3a5 100644 --- a/src/pair_lj_cut_coul_cut.h +++ b/src/pair_lj_cut_coul_cut.h @@ -43,16 +43,16 @@ class PairLJCutCoulCut : public Pair { void *extract(const char *, int &); protected: - double cut_lj_global,cut_coul_global; - double **cut_lj,**cut_ljsq; - double **cut_coul,**cut_coulsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double cut_lj_global, cut_coul_global; + double **cut_lj, **cut_ljsq; + double **cut_coul, **cut_coulsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_cut_coul_debye.h b/src/pair_lj_cut_coul_debye.h index fe2ccb3146..4f7f64c268 100644 --- a/src/pair_lj_cut_coul_debye.h +++ b/src/pair_lj_cut_coul_debye.h @@ -38,7 +38,7 @@ class PairLJCutCoulDebye : public PairLJCutCoulCut { double kappa; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_cut_coul_dsf.h b/src/pair_lj_cut_coul_dsf.h index c23fa31c87..dd0f942853 100644 --- a/src/pair_lj_cut_coul_dsf.h +++ b/src/pair_lj_cut_coul_dsf.h @@ -42,18 +42,18 @@ class PairLJCutCoulDSF : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **cut_lj, **cut_ljsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; - double cut_coul,cut_coulsq; + double cut_coul, cut_coulsq; double alpha; - double f_shift,e_shift; + double f_shift, e_shift; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h index f95ccf50a0..0aa22abfa2 100644 --- a/src/pair_lj_cut_coul_wolf.h +++ b/src/pair_lj_cut_coul_wolf.h @@ -42,15 +42,15 @@ class PairLJCutCoulWolf : public Pair { protected: double cut_lj_global; - double **cut_lj,**cut_ljsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4,**offset; - double cut_coul,cut_coulsq,alf; + double **cut_lj, **cut_ljsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4, **offset; + double cut_coul, cut_coulsq, alf; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h index 0c8eea35dc..a60bda2031 100644 --- a/src/pair_lj_expand.h +++ b/src/pair_lj_expand.h @@ -45,13 +45,13 @@ class PairLJExpand : public Pair { protected: double cut_global; double **cut; - double **epsilon,**sigma,**shift; - double **lj1,**lj2,**lj3,**lj4,**offset; + double **epsilon, **sigma, **shift; + double **lj1, **lj2, **lj3, **lj4, **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_gromacs.h b/src/pair_lj_gromacs.h index 8f5e4726eb..f71f5c67bd 100644 --- a/src/pair_lj_gromacs.h +++ b/src/pair_lj_gromacs.h @@ -41,16 +41,16 @@ class PairLJGromacs : public Pair { virtual double single(int, int, int, int, double, double, double, double &); protected: - double cut_inner_global,cut_global; - double **cut,**cut_inner,**cut_inner_sq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4; - double **ljsw1,**ljsw2,**ljsw3,**ljsw4,**ljsw5; + double cut_inner_global, cut_global; + double **cut, **cut_inner, **cut_inner_sq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4; + double **ljsw1, **ljsw2, **ljsw3, **ljsw4, **ljsw5; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_gromacs_coul_gromacs.h b/src/pair_lj_gromacs_coul_gromacs.h index f8610123b9..5c109947b2 100644 --- a/src/pair_lj_gromacs_coul_gromacs.h +++ b/src/pair_lj_gromacs_coul_gromacs.h @@ -42,17 +42,17 @@ class PairLJGromacsCoulGromacs : public Pair { virtual double single(int, int, int, int, double, double, double, double &); protected: - double cut_lj_inner,cut_lj,cut_coul_inner,cut_coul; - double cut_lj_innersq,cut_ljsq,cut_coul_innersq,cut_coulsq,cut_bothsq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4; - double **ljsw1,**ljsw2,**ljsw3,**ljsw4,**ljsw5; - double coulsw1,coulsw2,coulsw3,coulsw4,coulsw5; + double cut_lj_inner, cut_lj, cut_coul_inner, cut_coul; + double cut_lj_innersq, cut_ljsq, cut_coul_innersq, cut_coulsq, cut_bothsq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4; + double **ljsw1, **ljsw2, **ljsw3, **ljsw4, **ljsw5; + double coulsw1, coulsw2, coulsw3, coulsw4, coulsw5; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_relres.h b/src/pair_lj_relres.h index 7e04b6a265..4e53ebfd05 100644 --- a/src/pair_lj_relres.h +++ b/src/pair_lj_relres.h @@ -42,19 +42,19 @@ class PairLJRelRes : public Pair { protected: double cut_inner_global, cut_global, cutf_inner_global, cutf_global; - double **cut,**cut_inner,**cut_inner_sq,**cutf,**cutfsq,**cutf_inner,**cutf_inner_sq; - double **epsilon,**sigma; - double **epsilonf,**sigmaf; - double **lj1,**lj2,**lj3,**lj4; - double **ljf1,**ljf2,**ljf3,**ljf4; - double **ljsw0,**ljsw1,**ljsw2,**ljsw3,**ljsw4; - double **ljswf0,**ljswf1,**ljswf2,**ljswf3,**ljswf4; - double **offset,**offsetsp,**offsetsm; + double **cut, **cut_inner, **cut_inner_sq, **cutf, **cutfsq, **cutf_inner, **cutf_inner_sq; + double **epsilon, **sigma; + double **epsilonf, **sigmaf; + double **lj1, **lj2, **lj3, **lj4; + double **ljf1, **ljf2, **ljf3, **ljf4; + double **ljsw0, **ljsw1, **ljsw2, **ljsw3, **ljsw4; + double **ljswf0, **ljswf1, **ljswf2, **ljswf3, **ljswf4; + double **offset, **offsetsp, **offsetsm; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_smooth.h b/src/pair_lj_smooth.h index 2e1e3aa723..e234563588 100644 --- a/src/pair_lj_smooth.h +++ b/src/pair_lj_smooth.h @@ -41,17 +41,17 @@ class PairLJSmooth : public Pair { double single(int, int, int, int, double, double, double, double &); protected: - double cut_inner_global,cut_global; - double **cut,**cut_inner,**cut_inner_sq; - double **epsilon,**sigma; - double **lj1,**lj2,**lj3,**lj4; - double **ljsw0,**ljsw1,**ljsw2,**ljsw3,**ljsw4; + double cut_inner_global, cut_global; + double **cut, **cut_inner, **cut_inner_sq; + double **epsilon, **sigma; + double **lj1, **lj2, **lj3, **lj4; + double **ljsw0, **ljsw1, **ljsw2, **ljsw3, **ljsw4; double **offset; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index 7e737a91c2..9298f070ad 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -38,19 +38,19 @@ class PairLJSmoothLinear : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - double single_hessian(int, int, int, int, double, double[3], double, double, double&, double[6]); + double single_hessian(int, int, int, int, double, double[3], double, double, double &, double[6]); protected: double cut_global; double **cut; - double **epsilon,**sigma; - double **ljcut,**dljcut; - double **lj1,**lj2,**lj3,**lj4; + double **epsilon, **sigma; + double **ljcut, **dljcut; + double **lj1, **lj2, **lj3, **lj4; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_mie_cut.h b/src/pair_mie_cut.h index 32368ac155..0072ae86eb 100644 --- a/src/pair_mie_cut.h +++ b/src/pair_mie_cut.h @@ -47,15 +47,15 @@ class PairMIECut : public Pair { protected: double cut_global; double **cut; - double **epsilon,**sigma; - double **gamR,**gamA,**Cmie; - double **mie1,**mie2,**mie3,**mie4,**offset; + double **epsilon, **sigma; + double **gamR, **gamA, **Cmie; + double **mie1, **mie2, **mie3, **mie4, **offset; double *cut_respa; void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_morse.h b/src/pair_morse.h index fde17d3ec8..870d83cdf8 100644 --- a/src/pair_morse.h +++ b/src/pair_morse.h @@ -45,14 +45,14 @@ class PairMorse : public Pair { protected: double cut_global; double **cut; - double **d0,**alpha,**r0; + double **d0, **alpha, **r0; double **morse1; double **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_soft.h b/src/pair_soft.h index 692f650e9e..7b96b8a05c 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -52,7 +52,7 @@ class PairSoft : public Pair { void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_table.h b/src/pair_table.h index d97dd8ac29..ae0d85746c 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -40,18 +40,18 @@ class PairTable : public Pair { virtual double single(int, int, int, int, double, double, double, double &); void *extract(const char *, int &); - enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + enum { LOOKUP, LINEAR, SPLINE, BITMAP }; protected: - int tabstyle,tablength; + int tabstyle, tablength; struct Table { - int ninput,rflag,fpflag,match,ntablebits; - int nshiftbits,nmask; - double rlo,rhi,fplo,fphi,cut; - double *rfile,*efile,*ffile; - double *e2file,*f2file; - double innersq,delta,invdelta,deltasq6; - double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; + int ninput, rflag, fpflag, match, ntablebits; + int nshiftbits, nmask; + double rlo, rhi, fplo, fphi, cut; + double *rfile, *efile, *ffile; + double *e2file, *f2file; + double innersq, delta, invdelta, deltasq6; + double *rsq, *drsq, *e, *de, *f, *df, *e2, *f2; }; int ntables; Table *tables; @@ -70,7 +70,7 @@ class PairTable : public Pair { static double splint(double *, double *, double *, int, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_ufm.h b/src/pair_ufm.h index 6b25a2b87f..5c94d6043d 100644 --- a/src/pair_ufm.h +++ b/src/pair_ufm.h @@ -49,14 +49,14 @@ class PairUFM : public Pair { protected: double cut_global; - double **cut,**scale; - double **epsilon,**sigma; - double **uf1,**uf2,**uf3,**offset; + double **cut, **scale; + double **epsilon, **sigma; + double **uf1, **uf2, **uf3, **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h index be51827ad5..f8334f6805 100644 --- a/src/pair_yukawa.h +++ b/src/pair_yukawa.h @@ -44,12 +44,12 @@ class PairYukawa : public Pair { double cut_global; double kappa; double *rad; - double **cut,**a,**offset; + double **cut, **a, **offset; virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_zbl.h b/src/pair_zbl.h index 35205db234..cc91d93bc3 100644 --- a/src/pair_zbl.h +++ b/src/pair_zbl.h @@ -45,8 +45,8 @@ class PairZBL : public Pair { double cut_global, cut_inner; double cut_globalsq, cut_innersq; double *z; - double **d1a,**d2a,**d3a,**d4a,**zze; - double **sw1,**sw2,**sw3,**sw4,**sw5; + double **d1a, **d2a, **d3a, **d4a, **zze; + double **sw1, **sw2, **sw3, **sw4, **sw5; virtual void allocate(); double e_zbl(double, int, int); @@ -54,7 +54,7 @@ class PairZBL : public Pair { double d2zbldr2(double, int, int); void set_coeff(int, int, double, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pair_zbl_const.h b/src/pair_zbl_const.h index 31f05a2e12..884abbe157 100644 --- a/src/pair_zbl_const.h +++ b/src/pair_zbl_const.h @@ -29,6 +29,6 @@ namespace PairZBLConstants { static constexpr double d2 = 0.40290; static constexpr double d3 = 0.94229; static constexpr double d4 = 3.19980; -} -} +} // namespace PairZBLConstants +} // namespace LAMMPS_NS #endif diff --git a/src/pair_zero.h b/src/pair_zero.h index 805892d2da..559ddef547 100644 --- a/src/pair_zero.h +++ b/src/pair_zero.h @@ -59,7 +59,7 @@ class PairZero : public Pair { virtual void allocate(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/pointers.h b/src/pointers.h index 373d7a64a7..2c62e90e5f 100644 --- a/src/pointers.h +++ b/src/pointers.h @@ -10,6 +10,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +// clang-format off // Pointers class contains ptrs to master copy of // fundamental LAMMPS class ptrs stored in lammps.h @@ -41,7 +42,7 @@ namespace LAMMPS_NS { // enum used for KOKKOS host/device flags -enum ExecutionSpace{Host,Device}; +enum ExecutionSpace{ Host, Device }; // global forward declarations diff --git a/src/potential_file_reader.h b/src/potential_file_reader.h index ca403bb876..4b25865710 100644 --- a/src/potential_file_reader.h +++ b/src/potential_file_reader.h @@ -18,50 +18,48 @@ #ifndef LMP_POTENTIAL_FILE_READER_H #define LMP_POTENTIAL_FILE_READER_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export #include "tokenizer.h" -namespace LAMMPS_NS -{ - class TextFileReader; +namespace LAMMPS_NS { +class TextFileReader; - class PotentialFileReader : protected Pointers { - protected: - TextFileReader *reader; - std::string filename; - std::string filetype; - int unit_convert; +class PotentialFileReader : protected Pointers { + protected: + TextFileReader *reader; + std::string filename; + std::string filetype; + int unit_convert; - TextFileReader *open_potential(const std::string& path); + TextFileReader *open_potential(const std::string &path); - public: - PotentialFileReader(class LAMMPS *lmp, const std::string &filename, - const std::string &potential_name, - const int auto_convert = 0); - PotentialFileReader(class LAMMPS *lmp, const std::string &filename, - const std::string &potential_name, - const std::string &name_suffix, - const int auto_convert = 0); - virtual ~PotentialFileReader(); + public: + PotentialFileReader(class LAMMPS *lmp, const std::string &filename, + const std::string &potential_name, const int auto_convert = 0); + PotentialFileReader(class LAMMPS *lmp, const std::string &filename, + const std::string &potential_name, const std::string &name_suffix, + const int auto_convert = 0); + virtual ~PotentialFileReader(); - void ignore_comments(bool value); + void ignore_comments(bool value); - void skip_line(); - char *next_line(int nparams = 0); - void next_dvector(double *list, int n); - ValueTokenizer next_values(int nparams, const std::string &separators = TOKENIZER_DEFAULT_SEPARATORS); + void skip_line(); + char *next_line(int nparams = 0); + void next_dvector(double *list, int n); + ValueTokenizer next_values(int nparams, + const std::string &separators = TOKENIZER_DEFAULT_SEPARATORS); - // convenience functions - double next_double(); - int next_int(); - tagint next_tagint(); - bigint next_bigint(); - std::string next_string(); + // convenience functions + double next_double(); + int next_int(); + tagint next_tagint(); + bigint next_bigint(); + std::string next_string(); - // unit conversion info - int get_unit_convert() const { return unit_convert; } - }; + // unit conversion info + int get_unit_convert() const { return unit_convert; } +}; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif diff --git a/src/procmap.h b/src/procmap.h index f342b7d107..27ab7c066c 100644 --- a/src/procmap.h +++ b/src/procmap.h @@ -23,25 +23,24 @@ class ProcMap : protected Pointers { ProcMap(class LAMMPS *); ~ProcMap() {} void onelevel_grid(int, int *, int *, int, int, int *, int *); - void twolevel_grid(int, int *, int *, int, int *, int *, int, int, - int *, int *); + void twolevel_grid(int, int *, int *, int, int *, int *, int, int, int *, int *); void numa_grid(int, int *, int *, int *); void custom_grid(char *, int, int *, int *); - void cart_map(int, int *, int *, int [3][2], int ***); - void cart_map(int, int *, int, int *, int *, int [3][2], int ***); - void xyz_map(char *, int *, int *, int [3][2], int ***); - void xyz_map(char *, int *, int, int *, int *, int [3][2], int ***); - void numa_map(int, int *, int *, int [3][2], int ***); - void custom_map(int *, int *, int [3][2], int ***); + void cart_map(int, int *, int *, int[3][2], int ***); + void cart_map(int, int *, int, int *, int *, int[3][2], int ***); + void xyz_map(char *, int *, int *, int[3][2], int ***); + void xyz_map(char *, int *, int, int *, int *, int[3][2], int ***); + void numa_map(int, int *, int *, int[3][2], int ***); + void custom_map(int *, int *, int[3][2], int ***); void output(char *, int *, int ***); private: - int procs_per_node; // NUMA params + int procs_per_node; // NUMA params int procs_per_numa; - int node_id; // which node I am in - int nodegrid[3]; // 3d grid of nodes + int node_id; // which node I am in + int nodegrid[3]; // 3d grid of nodes - int **cmap; // info in custom grid file + int **cmap; // info in custom grid file int factor(int, int **); int combine_factors(int, int **, int, int **, int **); @@ -52,7 +51,7 @@ class ProcMap : protected Pointers { void grid_shift(int, int, int &, int &); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/random_mars.h b/src/random_mars.h index e7862d19e4..3a132af0e3 100644 --- a/src/random_mars.h +++ b/src/random_mars.h @@ -35,11 +35,11 @@ class RanMars : protected Pointers { int save; double second; double *u; - int i97,j97; - double c,cd,cm; + int i97, j97; + double c, cd, cm; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/random_park.h b/src/random_park.h index e469491b35..6484743787 100644 --- a/src/random_park.h +++ b/src/random_park.h @@ -28,11 +28,11 @@ class RanPark : protected Pointers { int state(); private: - int seed,save; + int seed, save; double second; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/rcb.h b/src/rcb.h index 0d7cf0eb4e..2395330498 100644 --- a/src/rcb.h +++ b/src/rcb.h @@ -22,21 +22,21 @@ class RCB : protected Pointers { public: // set by compute() - int noriginal; // # of dots I own before balancing - int nfinal; // # of dots I own after balancing - int nkeep; // how many dots of noriginal I still own - // will be first nkept of nfinal list - int *recvproc; // proc IDs of nfinal dots - int *recvindex; // index of nfinal dots on owning procs - // based on input list for compute() - double *lo,*hi; // final bounding box of my RCB sub-domain - double cut; // single cut (in Tree) owned by this proc - int cutdim; // dimension (0,1,2) of the cut + int noriginal; // # of dots I own before balancing + int nfinal; // # of dots I own after balancing + int nkeep; // how many dots of noriginal I still own + // will be first nkept of nfinal list + int *recvproc; // proc IDs of nfinal dots + int *recvindex; // index of nfinal dots on owning procs + // based on input list for compute() + double *lo, *hi; // final bounding box of my RCB sub-domain + double cut; // single cut (in Tree) owned by this proc + int cutdim; // dimension (0,1,2) of the cut // set by invert() - int *sendproc; // proc to send each of my noriginal dots to - int *sendindex; // index of dot in receiver's nfinal list + int *sendproc; // proc to send each of my noriginal dots to + int *sendindex; // index of dot in receiver's nfinal list RCB(class LAMMPS *); ~RCB(); @@ -52,47 +52,47 @@ class RCB : protected Pointers { // RCB cut info struct Median { - double totallo,totalhi; // weight in each half of active partition - double valuelo,valuehi; // position of dot(s) nearest to cut - double wtlo,wthi; // total weight of dot(s) at that position - int countlo,counthi; // # of dots at that position - int proclo,prochi; // unique proc who owns a nearest dot + double totallo, totalhi; // weight in each half of active partition + double valuelo, valuehi; // position of dot(s) nearest to cut + double wtlo, wthi; // total weight of dot(s) at that position + int countlo, counthi; // # of dots at that position + int proclo, prochi; // unique proc who owns a nearest dot }; struct BBox { - double lo[3],hi[3]; // corner points of a bounding box + double lo[3], hi[3]; // corner points of a bounding box }; private: - int me,nprocs; + int me, nprocs; // point to balance on struct Dot { - double x[3]; // coord of point - double wt; // weight of point - int proc; // owning proc - int index; // index on owning proc + double x[3]; // coord of point + double wt; // weight of point + int proc; // owning proc + int index; // index on owning proc }; // tree of RCB cuts struct Tree { - double cut; // position of cut - int dim; // dimension = 0/1/2 of cut + double cut; // position of cut + int dim; // dimension = 0/1/2 of cut }; // inversion message struct Invert { - int rindex; // index on receiving proc - int sproc; // sending proc - int sindex; // index on sending proc + int rindex; // index on receiving proc + int sproc; // sending proc + int sindex; // index on sending proc }; - Dot *dots; // dots on this proc - int ndot; // # of dots on this proc - int maxdot; // allocated size of dots + Dot *dots; // dots on this proc + int ndot; // # of dots on this proc + int maxdot; // allocated size of dots int ndotorig; int nlist; @@ -104,29 +104,29 @@ class RCB : protected Pointers { int maxbuf; Dot *buf; - int maxrecv,maxsend; + int maxrecv, maxsend; BBox bbox; class Irregular *irregular; - MPI_Op box_op,med_op; - MPI_Datatype box_type,med_type; + MPI_Op box_op, med_op; + MPI_Datatype box_type, med_type; - int reuse; // 1/0 to use/not use previous cuts - int dottop; // dots >= this index are new - double bboxlo[3]; // bounding box of final RCB sub-domain + int reuse; // 1/0 to use/not use previous cuts + int dottop; // dots >= this index are new + double bboxlo[3]; // bounding box of final RCB sub-domain double bboxhi[3]; - Tree *tree; // tree of RCB cuts, used by reuse() - int counters[7]; // diagnostic counts - // 0 = # of median iterations - // 1 = # of points sent - // 2 = # of points received - // 3 = most points this proc ever owns - // 4 = most point memory this proc ever allocs - // 5 = # of times a previous cut is re-used - // 6 = # of reallocs of point vector + Tree *tree; // tree of RCB cuts, used by reuse() + int counters[7]; // diagnostic counts + // 0 = # of median iterations + // 1 = # of points sent + // 2 = # of points received + // 3 = most points this proc ever owns + // 4 = most point memory this proc ever allocs + // 5 = # of times a previous cut is re-used + // 6 = # of reallocs of point vector }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/read_data.h b/src/read_data.h index 9fb6560725..011262b74e 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -31,20 +31,20 @@ class ReadData : public Command { void command(int, char **); private: - int me,compressed; - char *line,*keyword,*buffer,*style; + int me, compressed; + char *line, *keyword, *buffer, *style; FILE *fp; char **coeffarg; - int ncoeffarg,maxcoeffarg; - char argoffset1[8],argoffset2[8]; + int ncoeffarg, maxcoeffarg; + char argoffset1[8], argoffset2[8]; bigint id_offset, mol_offset; int nlocal_previous; bigint natoms; - bigint nbonds,nangles,ndihedrals,nimpropers; + bigint nbonds, nangles, ndihedrals, nimpropers; int ntypes; - int nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; + int nbondtypes, nangletypes, ndihedraltypes, nimpropertypes; bigint nellipsoids; class AtomVecEllipsoid *avec_ellipsoid; @@ -57,18 +57,18 @@ class ReadData : public Command { // box info - double boxlo[3],boxhi[3]; - double xy,xz,yz; + double boxlo[3], boxhi[3]; + double xy, xz, yz; int triclinic; // optional args - int addflag,offsetflag,shiftflag,coeffflag; + int addflag, offsetflag, shiftflag, coeffflag; tagint addvalue; - int toffset,boffset,aoffset,doffset,ioffset; + int toffset, boffset, aoffset, doffset, ioffset; double shift[3]; - int extra_atom_types,extra_bond_types,extra_angle_types; - int extra_dihedral_types,extra_improper_types; + int extra_atom_types, extra_bond_types, extra_angle_types; + int extra_dihedral_types, extra_improper_types; int groupbit; int nfix; @@ -110,7 +110,7 @@ class ReadData : public Command { void fix(int, char *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/read_dump.h b/src/read_dump.h index 563cf8a9e5..6e5109a9c8 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -40,62 +40,62 @@ class ReadDump : public Command { void atoms(); int fields_and_keywords(int, char **); -private: - int me,nprocs; + private: + int me, nprocs; - char **files; // list of input dump files to process - int nfile; // # of dump files to process (each may be parallel) - int currentfile; // current open file (0 to nfile-1) + char **files; // list of input dump files to process + int nfile; // # of dump files to process (each may be parallel) + int currentfile; // current open file (0 to nfile-1) - MPI_Comm clustercomm; // comm for proc cluster that reads/shares a file - int me_cluster,nprocs_cluster; // proc ID and count for my read cluster + MPI_Comm clustercomm; // comm for proc cluster that reads/shares a file + int me_cluster, nprocs_cluster; // proc ID and count for my read cluster - int multiproc; // 0 = each dump file is a single file - // 1 = each dump file is parallel (multiple files) - int multiproc_nfile; // number of parallel files in one dump file + int multiproc; // 0 = each dump file is a single file + // 1 = each dump file is parallel (multiple files) + int multiproc_nfile; // number of parallel files in one dump file - int nreader; // # of parallel dump files read by my cluster - int firstfile; // index of 1st dump file my cluster reads - // (0 to multiproc_nfile-1) - int filereader; // 1 if this proc reads from a dump file(s) - int parallel; // 1 if parallel reading (e.g. via ADIOS2) + int nreader; // # of parallel dump files read by my cluster + int firstfile; // index of 1st dump file my cluster reads + // (0 to multiproc_nfile-1) + int filereader; // 1 if this proc reads from a dump file(s) + int parallel; // 1 if parallel reading (e.g. via ADIOS2) - int dimension; // same as in Domain + int dimension; // same as in Domain int triclinic; - int boxflag; // overwrite simulation with dump file box params - int replaceflag,addflag; // flags for processing dump snapshot atoms - int trimflag,purgeflag; - int scaleflag; // user 0/1 if dump file coords are unscaled/scaled - int wrapflag; // user 0/1 if dump file coords are unwrapped/wrapped - char *readerstyle; // style of dump files to read + int boxflag; // overwrite simulation with dump file box params + int replaceflag, addflag; // flags for processing dump snapshot atoms + int trimflag, purgeflag; + int scaleflag; // user 0/1 if dump file coords are unscaled/scaled + int wrapflag; // user 0/1 if dump file coords are unwrapped/wrapped + char *readerstyle; // style of dump files to read - int nnew; // # of dump file atoms this proc owns - int nfield; // # of fields to extract from dump file - int *fieldtype; // type of each field = X,VY,IZ,etc - char **fieldlabel; // user specified label for field - double **fields; // per-atom field values - int maxnew; // allocation size of fields array - double **buf; // read buffer + int nnew; // # of dump file atoms this proc owns + int nfield; // # of fields to extract from dump file + int *fieldtype; // type of each field = X,VY,IZ,etc + char **fieldlabel; // user specified label for field + double **fields; // per-atom field values + int maxnew; // allocation size of fields array + double **buf; // read buffer - int scaled; // 0/1 if dump file coords are unscaled/scaled - int wrapped; // 0/1 if dump file coords are unwrapped/wrapped + int scaled; // 0/1 if dump file coords are unscaled/scaled + int wrapped; // 0/1 if dump file coords are unwrapped/wrapped - double box[3][3]; // dump file box parameters - double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz; // dump snapshot box params - double xprd,yprd,zprd; + double box[3][3]; // dump file box parameters + double xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz; // dump snapshot box params + double xprd, yprd, zprd; - bigint *nsnapatoms; // # of atoms in one snapshot from - // one (parallel) dump file - // nreader-length vector b/c a reader proc - // may read from multiple parallel dump files + bigint *nsnapatoms; // # of atoms in one snapshot from + // one (parallel) dump file + // nreader-length vector b/c a reader proc + // may read from multiple parallel dump files - int npurge,nreplace,ntrim,nadd; // stats on processed atoms - int yindex,zindex; // field index for Y,Z coords + int npurge, nreplace, ntrim, nadd; // stats on processed atoms + int yindex, zindex; // field index for Y,Z coords - class Reader **readers; // class that reads a dump file - // nreader-length list of readers if proc reads - // from multiple parallel dump files + class Reader **readers; // class that reads a dump file + // nreader-length list of readers if proc reads + // from multiple parallel dump files void read_atoms(); void process_atoms(); @@ -111,7 +111,7 @@ private: double zfield(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/read_restart.h b/src/read_restart.h index d0ff700b4a..75cb7c1125 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -30,21 +30,21 @@ class ReadRestart : public Command { void command(int, char **); private: - int me,nprocs; + int me, nprocs; FILE *fp; - int multiproc; // 0 = restart file is a single file - // 1 = restart file is parallel (multiple files) - int multiproc_file; // # of parallel files in restart - int nprocs_file; // total # of procs that wrote restart file - int revision; // revision number of the restart file format + int multiproc; // 0 = restart file is a single file + // 1 = restart file is parallel (multiple files) + int multiproc_file; // # of parallel files in restart + int nprocs_file; // total # of procs that wrote restart file + int revision; // revision number of the restart file format // MPI-IO values - int mpiioflag; // 1 for MPIIO output, else 0 - class RestartMPIIO *mpiio; // MPIIO for restart file input + int mpiioflag; // 1 for MPIIO output, else 0 + class RestartMPIIO *mpiio; // MPIIO for restart file input bigint assignedChunkSize; - MPI_Offset assignedChunkOffset,headerOffset; + MPI_Offset assignedChunkOffset, headerOffset; void file_search(char *, char *); void header(); @@ -65,7 +65,7 @@ class ReadRestart : public Command { void read_double_vec(int, double *); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/reader.h b/src/reader.h index a31fc99531..ce91e5fea0 100644 --- a/src/reader.h +++ b/src/reader.h @@ -25,23 +25,23 @@ class Reader : protected Pointers { Reader(class LAMMPS *); virtual ~Reader() {} - virtual void settings(int, char**); + virtual void settings(int, char **); virtual int read_time(bigint &) = 0; virtual void skip() = 0; - virtual bigint read_header(double [3][3], int &, int &, int, int, int *, char **, - int, int, int &, int &, int &, int &) = 0; + virtual bigint read_header(double[3][3], int &, int &, int, int, int *, char **, int, int, int &, + int &, int &, int &) = 0; virtual void read_atoms(int, int, double **) = 0; virtual void open_file(const char *); virtual void close_file(); protected: - FILE *fp; // pointer to opened file or pipe - int compressed; // flag for dump file compression + FILE *fp; // pointer to opened file or pipe + int compressed; // flag for dump file compression }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/reader_native.h b/src/reader_native.h index 0eeb2a25e5..144368b225 100644 --- a/src/reader_native.h +++ b/src/reader_native.h @@ -35,21 +35,21 @@ class ReaderNative : public Reader { int read_time(bigint &); void skip(); - bigint read_header(double [3][3], int &, int &, int, int, int *, char **, - int, int, int &, int &, int &, int &); + bigint read_header(double[3][3], int &, int &, int, int, int *, char **, int, int, int &, int &, + int &, int &); void read_atoms(int, int, double **); -private: - char *line; // line read from dump file + private: + char *line; // line read from dump file - int nwords; // # of per-atom columns in dump file - int *fieldindex; // + int nwords; // # of per-atom columns in dump file + int *fieldindex; // - int find_label(const std::string &label, const std::map & labels); + int find_label(const std::string &label, const std::map &labels); void read_lines(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/reader_xyz.h b/src/reader_xyz.h index 8b38656230..459b4af240 100644 --- a/src/reader_xyz.h +++ b/src/reader_xyz.h @@ -33,22 +33,22 @@ class ReaderXYZ : public Reader { int read_time(bigint &); void skip(); - bigint read_header(double [3][3], int &, int &, int, int, int *, char **, - int, int, int &, int &, int &, int &); + bigint read_header(double[3][3], int &, int &, int, int, int *, char **, int, int, int &, int &, + int &, int &); void read_atoms(int, int, double **); -private: - char *line; // line read from dump file - bigint nstep; // current (time) step number - bigint natoms; // current number of atoms - bigint nid; // current atom id. + private: + char *line; // line read from dump file + bigint nstep; // current (time) step number + bigint natoms; // current number of atoms + bigint nid; // current atom id. - int *fieldindex; // mapping of input fields to dump + int *fieldindex; // mapping of input fields to dump void read_lines(int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/region.h b/src/region.h index 54112283a9..a196131aed 100644 --- a/src/region.h +++ b/src/region.h @@ -14,57 +14,57 @@ #ifndef LMP_REGION_H #define LMP_REGION_H -#include "pointers.h" // IWYU pragma: export +#include "pointers.h" // IWYU pragma: export namespace LAMMPS_NS { class Region : protected Pointers { public: - char *id,*style; + char *id, *style; int interior; // 1 for interior, 0 for exterior int scaleflag; // 1 for lattice, 0 for box - double xscale,yscale,zscale; // scale factors for box/lattice units - double extent_xlo,extent_xhi; // bounding box on region - double extent_ylo,extent_yhi; - double extent_zlo,extent_zhi; - int bboxflag; // 1 if bounding box is computable - int varshape; // 1 if region shape changes over time - int dynamic; // 1 if position/orient changes over time - int moveflag,rotateflag; // 1 if position/orientation changes - int openflag; // 1 if any face is open - int open_faces[6]; // flags for which faces are open + double xscale, yscale, zscale; // scale factors for box/lattice units + double extent_xlo, extent_xhi; // bounding box on region + double extent_ylo, extent_yhi; + double extent_zlo, extent_zhi; + int bboxflag; // 1 if bounding box is computable + int varshape; // 1 if region shape changes over time + int dynamic; // 1 if position/orient changes over time + int moveflag, rotateflag; // 1 if position/orientation changes + int openflag; // 1 if any face is open + int open_faces[6]; // flags for which faces are open - int copymode; // 1 if copy of original class + int copymode; // 1 if copy of original class // contact = particle near region surface (for soft interactions) // touch = particle touching region surface (for granular interactions) struct Contact { - double r; // distance between particle & surf, r > 0.0 - double delx,dely,delz; // vector from surface pt to particle - double radius; // curvature of region at contact point - int iwall; // unique id of wall for storing shear history - int varflag; // 1 if wall can be variable-controlled + double r; // distance between particle & surf, r > 0.0 + double delx, dely, delz; // vector from surface pt to particle + double radius; // curvature of region at contact point + int iwall; // unique id of wall for storing shear history + int varflag; // 1 if wall can be variable-controlled }; - Contact *contact; // list of contacts - int cmax; // max # of contacts possible with region - int tmax; // max # of touching contacts possible + Contact *contact; // list of contacts + int cmax; // max # of contacts possible with region + int tmax; // max # of touching contacts possible // motion attributes of region // public so can be accessed by other classes - double dx,dy,dz,theta; // current displacement and orientation - double v[3]; // translational velocity - double rpoint[3]; // current origin of rotation axis - double omega[3]; // angular velocity - double rprev; // speed of time-dependent radius, if applicable - double xcenter[3]; // translated/rotated center of cylinder/sphere (only used if varshape) - double prev[5]; // stores displacement (X3), angle and if - // necessary, region variable size (e.g. radius) - // at previous time step - int vel_timestep; // store timestep at which set_velocity was called - // prevents multiple fix/wall/gran/region calls - int nregion; // For union and intersect + double dx, dy, dz, theta; // current displacement and orientation + double v[3]; // translational velocity + double rpoint[3]; // current origin of rotation axis + double omega[3]; // angular velocity + double rprev; // speed of time-dependent radius, if applicable + double xcenter[3]; // translated/rotated center of cylinder/sphere (only used if varshape) + double prev[5]; // stores displacement (X3), angle and if + // necessary, region variable size (e.g. radius) + // at previous time step + int vel_timestep; // store timestep at which set_velocity was called + // prevents multiple fix/wall/gran/region calls + int nregion; // For union and intersect int size_restart; int *list; @@ -82,8 +82,8 @@ class Region : protected Pointers { virtual void set_velocity(); void velocity_contact(double *, double *, int); virtual void write_restart(FILE *); - virtual int restart(char *, int&); - virtual void length_restart_string(int&); + virtual int restart(char *, int &); + virtual void length_restart_string(int &); virtual void reset_vel(); // implemented by each region, not called by other classes @@ -94,25 +94,25 @@ class Region : protected Pointers { virtual void shape_update() {} virtual void pretransform(); virtual void set_velocity_shape() {} - virtual void velocity_contact_shape(double*, double*) {} + virtual void velocity_contact_shape(double *, double *) {} protected: void add_contact(int, double *, double, double, double); void options(int, char **); void point_on_line_segment(double *, double *, double *, double *); void forward_transform(double &, double &, double &); - double point[3],runit[3]; + double point[3], runit[3]; private: - char *xstr,*ystr,*zstr,*tstr; - int xvar,yvar,zvar,tvar; + char *xstr, *ystr, *zstr, *tstr; + int xvar, yvar, zvar, tvar; double axis[3]; void inverse_transform(double &, double &, double &); void rotate(double &, double &, double &, double); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/region_block.h b/src/region_block.h index 7d99d407e2..58ebfe5c3a 100644 --- a/src/region_block.h +++ b/src/region_block.h @@ -35,7 +35,7 @@ class RegBlock : public Region { int surface_exterior(double *, double); protected: - double xlo,xhi,ylo,yhi,zlo,zhi; + double xlo, xhi, ylo, yhi, zlo, zhi; double corners[6][4][3]; double face[6][3]; @@ -43,7 +43,7 @@ class RegBlock : public Region { int inside_face(double *, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/region_cone.h b/src/region_cone.h index 2f3bf54a1e..5fbadf9f8b 100644 --- a/src/region_cone.h +++ b/src/region_cone.h @@ -34,15 +34,15 @@ class RegCone : public Region { private: char axis; - double c1,c2; - double radiuslo,radiushi; - double lo,hi; + double c1, c2; + double radiuslo, radiushi; + double lo, hi; double maxradius; double closest(double *, double *, double *, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/region_cylinder.h b/src/region_cylinder.h index 5a90b85504..2f71ba989a 100644 --- a/src/region_cylinder.h +++ b/src/region_cylinder.h @@ -40,19 +40,18 @@ class RegCylinder : public Region { private: char axis; - double c1,c2; + double c1, c2; double radius; - double lo,hi; - int c1style,c1var; - int c2style,c2var; - int rstyle,rvar; - char *c1str,*c2str,*rstr; + double lo, hi; + int c1style, c1var; + int c2style, c2var; + int rstyle, rvar; + char *c1str, *c2str, *rstr; void variable_check(); - }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/region_deprecated.h b/src/region_deprecated.h index 53027bcd70..6eeead8af3 100644 --- a/src/region_deprecated.h +++ b/src/region_deprecated.h @@ -33,9 +33,9 @@ class RegionDeprecated : public Region { virtual int inside(double, double, double) { return 0; } virtual int surface_interior(double *, double) { return 0; } virtual int surface_exterior(double *, double) { return 0; } - }; +}; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/region_intersect.h b/src/region_intersect.h index 0e99d85fbd..79b76563eb 100644 --- a/src/region_intersect.h +++ b/src/region_intersect.h @@ -35,16 +35,16 @@ class RegIntersect : public Region { void shape_update(); void pretransform(); void set_velocity(); - void length_restart_string(int&); + void length_restart_string(int &); void write_restart(FILE *); - int restart(char *, int&); + int restart(char *, int &); void reset_vel(); private: char **idsub; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/region_plane.h b/src/region_plane.h index 8d1d7d68ed..b28cebf9f7 100644 --- a/src/region_plane.h +++ b/src/region_plane.h @@ -33,11 +33,11 @@ class RegPlane : public Region { int surface_exterior(double *, double); private: - double xp,yp,zp; + double xp, yp, zp; double normal[3]; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/region_prism.h b/src/region_prism.h index f259929738..64ef977f43 100644 --- a/src/region_prism.h +++ b/src/region_prism.h @@ -35,22 +35,22 @@ class RegPrism : public Region { int surface_exterior(double *, double); private: - double xlo,xhi,ylo,yhi,zlo,zhi; - double xy,xz,yz; - double h[3][3],hinv[3][3]; + double xlo, xhi, ylo, yhi, zlo, zhi; + double xy, xz, yz; + double h[3][3], hinv[3][3]; int dimension; - double a[3],b[3],c[3]; // edge vectors of region - double clo[3],chi[3]; // opposite corners of prism - double face[6][3]; // unit normals of 6 prism faces - double corners[8][3]; // 8 corner pts of prism - int tri[12][3]; // 3 corner pts of 12 triangles (2 per face) + double a[3], b[3], c[3]; // edge vectors of region + double clo[3], chi[3]; // opposite corners of prism + double face[6][3]; // unit normals of 6 prism faces + double corners[8][3]; // 8 corner pts of prism + int tri[12][3]; // 3 corner pts of 12 triangles (2 per face) void find_nearest(double *, double &, double &, double &); int inside_tri(double *, double *, double *, double *, double *); double closest(double *, double *, double *, double); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/region_sphere.h b/src/region_sphere.h index 14dd09b977..69782100e2 100644 --- a/src/region_sphere.h +++ b/src/region_sphere.h @@ -36,20 +36,19 @@ class RegSphere : public Region { void set_velocity_shape(); void velocity_contact_shape(double *, double *); - private: - double xc,yc,zc; + double xc, yc, zc; double radius; - int xstyle,xvar; - int ystyle,yvar; - int zstyle,zvar; - int rstyle,rvar; - char *xstr,*ystr,*zstr,*rstr; + int xstyle, xvar; + int ystyle, yvar; + int zstyle, zvar; + int rstyle, rvar; + char *xstr, *ystr, *zstr, *rstr; void variable_check(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/region_union.h b/src/region_union.h index dbf5034d50..d633e3deb5 100644 --- a/src/region_union.h +++ b/src/region_union.h @@ -35,15 +35,16 @@ class RegUnion : public Region { void shape_update(); void pretransform(); void set_velocity(); - void length_restart_string(int&); + void length_restart_string(int &); void write_restart(FILE *); - int restart(char *, int&); + int restart(char *, int &); void reset_vel(); + private: char **idsub; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/replicate.h b/src/replicate.h index af508d44bf..e9995b120c 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -30,7 +30,7 @@ class Replicate : public Command { void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/rerun.h b/src/rerun.h index d39201badc..17e00c6d62 100644 --- a/src/rerun.h +++ b/src/rerun.h @@ -30,7 +30,7 @@ class Rerun : public Command { void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/reset_atom_ids.h b/src/reset_atom_ids.h index e59c1df4ea..a5506a1153 100644 --- a/src/reset_atom_ids.h +++ b/src/reset_atom_ids.h @@ -28,7 +28,7 @@ class ResetIDs : public Command { public: struct AtomRvous { bigint ibin; - int proc,ilocal; + int proc, ilocal; double x[3]; }; @@ -46,7 +46,7 @@ class ResetIDs : public Command { void command(int, char **); private: - bigint binlo,binhi; + bigint binlo, binhi; // callback functions for rendezvous communication @@ -55,7 +55,7 @@ class ResetIDs : public Command { void sort(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/reset_mol_ids.h b/src/reset_mol_ids.h index b9d2752a5a..8e5f89099b 100644 --- a/src/reset_mol_ids.h +++ b/src/reset_mol_ids.h @@ -32,19 +32,19 @@ class ResetMolIDs : public Command { void create_computes(char *, char *); void reset(); -private: + private: std::string idfrag, idchunk; int nchunk; int groupbit; - int compressflag; // 1 = contiguous values for new IDs - int singleflag; // 0 = mol IDs of single atoms set to 0 - tagint offset; // offset for contiguous mol ID values + int compressflag; // 1 = contiguous values for new IDs + int singleflag; // 0 = mol IDs of single atoms set to 0 + tagint offset; // offset for contiguous mol ID values class ComputeFragmentAtom *cfa; class ComputeChunkAtom *cca; }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/respa.h b/src/respa.h index 127a1cae26..d0b989308a 100644 --- a/src/respa.h +++ b/src/respa.h @@ -26,18 +26,18 @@ namespace LAMMPS_NS { class Respa : public Integrate { public: - // public so Fixes, Pairs, Neighbor can see them - int nlevels; // number of rRESPA levels - // 0 = innermost level, nlevels-1 = outermost level - double *step; // timestep at each level - int *loop; // sub-cycling factor at each level - double cutoff[4]; // cutoff[0] and cutoff[1] = between inner and middle - // cutoff[2] and cutoff[3] = between middle and outer - // if no middle then 0,1 = 2,3 + // public so Fixes, Pairs, Neighbor can see them + int nlevels; // number of rRESPA levels + // 0 = innermost level, nlevels-1 = outermost level + double *step; // timestep at each level + int *loop; // sub-cycling factor at each level + double cutoff[4]; // cutoff[0] and cutoff[1] = between inner and middle + // cutoff[2] and cutoff[3] = between middle and outer + // if no middle then 0,1 = 2,3 - int level_bond,level_angle,level_dihedral; // level to compute forces at - int level_improper,level_pair,level_kspace; - int level_inner,level_middle,level_outer; + int level_bond, level_angle, level_dihedral; // level to compute forces at + int level_improper, level_pair, level_kspace; + int level_inner, level_middle, level_outer; int nhybrid_styles; // number of hybrid pair styles int *hybrid_level; // level to compute pair hybrid sub-style at @@ -58,11 +58,11 @@ class Respa : public Integrate { void copy_flevel_f(int); protected: - int triclinic; // 0 if domain is orthog, 1 if triclinic - int torqueflag,extraflag; + int triclinic; // 0 if domain is orthog, 1 if triclinic + int torqueflag, extraflag; - int *newton; // newton flag at each level - class FixRespa *fix_respa; // Fix to store the force level array + int *newton; // newton flag at each level + class FixRespa *fix_respa; // Fix to store the force level array virtual void recurse(int); void force_clear(int); @@ -70,7 +70,7 @@ class Respa : public Integrate { void set_compute_flags(int ilevel); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/run.h b/src/run.h index 4c5ed2facc..b4784b212c 100644 --- a/src/run.h +++ b/src/run.h @@ -30,7 +30,7 @@ class Run : public Command { void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/set.h b/src/set.h index e1bbbffb99..0ef1d95339 100644 --- a/src/set.h +++ b/src/set.h @@ -26,21 +26,21 @@ namespace LAMMPS_NS { class Set : public Command { public: - Set(class LAMMPS *lmp) : Command(lmp) {}; + Set(class LAMMPS *lmp) : Command(lmp){}; void command(int, char **); private: char *id; int *select; - int style,ivalue,newtype,count,index_custom; - int ximage,yimage,zimage,ximageflag,yimageflag,zimageflag; + int style, ivalue, newtype, count, index_custom; + int ximage, yimage, zimage, ximageflag, yimageflag, zimageflag; int cc_index; bigint nsubset; - double dvalue,xvalue,yvalue,zvalue,wvalue,fraction; + double dvalue, xvalue, yvalue, zvalue, wvalue, fraction; - int varflag,varflag1,varflag2,varflag3,varflag4; - int ivar1,ivar2,ivar3,ivar4; - double *vec1,*vec2,*vec3,*vec4; + int varflag, varflag1, varflag2, varflag3, varflag4; + int ivar1, ivar2, ivar3, ivar4; + double *vec1, *vec2, *vec3, *vec4; int discflag; @@ -51,7 +51,7 @@ class Set : public Command { void varparse(const char *, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/special.h b/src/special.h index b98beace90..8c47ce5617 100644 --- a/src/special.h +++ b/src/special.h @@ -25,9 +25,9 @@ class Special : protected Pointers { void build(); private: - int me,nprocs; + int me, nprocs; int maxall; - tagint **onetwo,**onethree,**onefour; + tagint **onetwo, **onethree, **onefour; // data used by rendezvous callback methods @@ -41,7 +41,7 @@ class Special : protected Pointers { }; struct PairRvous { - tagint atomID,partnerID; + tagint atomID, partnerID; }; // private methods @@ -65,7 +65,7 @@ class Special : protected Pointers { static int rendezvous_pairs(int, char *, int &, int *&, char *&, void *); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/suffix.h b/src/suffix.h index 32b2a3ce40..a69128949f 100644 --- a/src/suffix.h +++ b/src/suffix.h @@ -17,15 +17,8 @@ namespace LAMMPS_NS { namespace Suffix { - enum { - NONE = 0, - OPT = 1<<0, - GPU = 1<<1, - OMP = 1<<2, - INTEL = 1<<3, - KOKKOS = 1<<4 - }; -} + enum { NONE = 0, OPT = 1 << 0, GPU = 1 << 1, OMP = 1 << 2, INTEL = 1 << 3, KOKKOS = 1 << 4 }; } +} // namespace LAMMPS_NS #endif diff --git a/src/table_file_reader.h b/src/table_file_reader.h index b6db23e6f8..db6cfc6d7b 100644 --- a/src/table_file_reader.h +++ b/src/table_file_reader.h @@ -20,17 +20,16 @@ #include "potential_file_reader.h" -namespace LAMMPS_NS -{ - class TableFileReader : public PotentialFileReader { - public: - TableFileReader(class LAMMPS *lmp, const std::string &filename, - const std::string &type, const int auto_convert = 0); - virtual ~TableFileReader(); +namespace LAMMPS_NS { +class TableFileReader : public PotentialFileReader { + public: + TableFileReader(class LAMMPS *lmp, const std::string &filename, const std::string &type, + const int auto_convert = 0); + virtual ~TableFileReader(); - char *find_section_start(const std::string &keyword); - }; + char *find_section_start(const std::string &keyword); +}; -} // namespace LAMMPS_NS +} // namespace LAMMPS_NS #endif diff --git a/src/text_file_reader.h b/src/text_file_reader.h index 327d57c059..724730810e 100644 --- a/src/text_file_reader.h +++ b/src/text_file_reader.h @@ -22,50 +22,46 @@ #include -namespace LAMMPS_NS -{ - class TextFileReader { - std::string filetype; - bool closefp; - static constexpr int MAXLINE = 1024; - char line[MAXLINE]; - FILE *fp; +namespace LAMMPS_NS { +class TextFileReader { + std::string filetype; + bool closefp; + static constexpr int MAXLINE = 1024; + char line[MAXLINE]; + FILE *fp; - public: - bool ignore_comments; //!< Controls whether comments are ignored + public: + bool ignore_comments; //!< Controls whether comments are ignored - TextFileReader(const std::string &filename, const std::string &filetype); - TextFileReader(FILE *fp, const std::string &filetype); + TextFileReader(const std::string &filename, const std::string &filetype); + TextFileReader(FILE *fp, const std::string &filetype); - ~TextFileReader(); + ~TextFileReader(); - void skip_line(); - char * next_line(int nparams = 0); + void skip_line(); + char *next_line(int nparams = 0); - void next_dvector(double * list, int n); - ValueTokenizer next_values(int nparams, const std::string &separators = TOKENIZER_DEFAULT_SEPARATORS); - }; + void next_dvector(double *list, int n); + ValueTokenizer next_values(int nparams, + const std::string &separators = TOKENIZER_DEFAULT_SEPARATORS); +}; - class FileReaderException : public std::exception { - std::string message; - public: - FileReaderException(const std::string &msg) : message(msg) { - } +class FileReaderException : public std::exception { + std::string message; - ~FileReaderException() throw() { - } + public: + FileReaderException(const std::string &msg) : message(msg) {} - virtual const char * what() const throw() { - return message.c_str(); - } - }; + ~FileReaderException() throw() {} - class EOFException : public FileReaderException { - public: - EOFException(const std::string &msg) : FileReaderException(msg) { - } - }; + virtual const char *what() const throw() { return message.c_str(); } +}; -} // namespace LAMMPS_NS +class EOFException : public FileReaderException { + public: + EOFException(const std::string &msg) : FileReaderException(msg) {} +}; + +} // namespace LAMMPS_NS #endif diff --git a/src/thermo.h b/src/thermo.h index a7e849ca51..b95b6d4eec 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -19,18 +19,18 @@ namespace LAMMPS_NS { class Thermo : protected Pointers { - friend class MinCG; // accesses compute_pe - friend class DumpNetCDF; // accesses thermo properties - friend class DumpNetCDFMPIIO; // accesses thermo properties + friend class MinCG; // accesses compute_pe + friend class DumpNetCDF; // accesses thermo properties + friend class DumpNetCDFMPIIO; // accesses thermo properties public: char *style; - int normflag; // 0 if do not normalize by atoms, 1 if normalize - int modified; // 1 if thermo_modify has been used, else 0 - int lostflag; // IGNORE,WARN,ERROR - int lostbond; // ditto for atoms in bonds + int normflag; // 0 if do not normalize by atoms, 1 if normalize + int modified; // 1 if thermo_modify has been used, else 0 + int lostflag; // IGNORE,WARN,ERROR + int lostbond; // ditto for atoms in bonds - enum {IGNORE,WARN,ERROR}; + enum { IGNORE, WARN, ERROR }; Thermo(class LAMMPS *, int, char **); ~Thermo(); @@ -46,62 +46,62 @@ class Thermo : protected Pointers { char **keyword; int *vtype; - int nfield,nfield_initial; + int nfield, nfield_initial; int me; char **format; char *format_line_user; - char *format_float_user,*format_int_user,*format_bigint_user; + char *format_float_user, *format_int_user, *format_bigint_user; char **format_column_user; - char *format_float_one_def,*format_float_multi_def; - char *format_int_one_def,*format_int_multi_def; + char *format_float_one_def, *format_float_multi_def; + char *format_int_one_def, *format_int_multi_def; char format_multi[128]; - char format_bigint_one_def[8],format_bigint_multi_def[8]; + char format_bigint_one_def[8], format_bigint_multi_def[8]; - int normvalue; // use this for normflag unless natoms = 0 - int normuserflag; // 0 if user has not set, 1 if has + int normvalue; // use this for normflag unless natoms = 0 + int normuserflag; // 0 if user has not set, 1 if has int normuser; int firststep; int lostbefore, warnbefore; - int flushflag,lineflag; + int flushflag, lineflag; - double last_tpcpu,last_spcpu; + double last_tpcpu, last_spcpu; double last_time; bigint last_step; bigint natoms; - // data used by routines that compute single values - int ivalue; // integer value to print - double dvalue; // double value to print - bigint bivalue; // big integer value to print - int ifield; // which field in thermo output is being computed - int *field2index; // which compute,fix,variable calcs this field - int *argindex1; // indices into compute,fix scalar,vector + // data used by routines that compute single values + int ivalue; // integer value to print + double dvalue; // double value to print + bigint bivalue; // big integer value to print + int ifield; // which field in thermo output is being computed + int *field2index; // which compute,fix,variable calcs this field + int *argindex1; // indices into compute,fix scalar,vector int *argindex2; - // data for keyword-specific Compute objects - // index = where they are in computes list - // id = ID of Compute objects - // Compute * = ptrs to the Compute objects - int index_temp,index_press_scalar,index_press_vector,index_pe; - char *id_temp,*id_press,*id_pe; - class Compute *temperature,*pressure,*pe; + // data for keyword-specific Compute objects + // index = where they are in computes list + // id = ID of Compute objects + // Compute * = ptrs to the Compute objects + int index_temp, index_press_scalar, index_press_vector, index_pe; + char *id_temp, *id_press, *id_pe; + class Compute *temperature, *pressure, *pe; int ncompute; // # of Compute objects called by thermo char **id_compute; // their IDs int *compute_which; // 0/1/2 if should call scalar,vector,array class Compute **computes; // list of ptrs to the Compute objects - int nfix; // # of Fix objects called by thermo - char **id_fix; // their IDs - class Fix **fixes; // list of ptrs to the Fix objects + int nfix; // # of Fix objects called by thermo + char **id_fix; // their IDs + class Fix **fixes; // list of ptrs to the Fix objects - int nvariable; // # of variables evaluated by thermo - char **id_variable; // list of variable names - int *variables; // list of Variable indices + int nvariable; // # of variables evaluated by thermo + char **id_variable; // list of variable names + int *variables; // list of Variable indices // private methods @@ -115,11 +115,11 @@ class Thermo : protected Pointers { typedef void (Thermo::*FnPtr)(); void addfield(const char *, FnPtr, int); - FnPtr *vfunc; // list of ptrs to functions + FnPtr *vfunc; // list of ptrs to functions void call_vfunc(int ifield); - void compute_compute(); // functions that compute a single value - void compute_fix(); // via calls to Compute,Fix,Variable classes + void compute_compute(); // functions that compute a single value + void compute_fix(); // via calls to Compute,Fix,Variable classes void compute_variable(); // functions that compute a single value @@ -206,7 +206,7 @@ class Thermo : protected Pointers { void compute_cellgamma(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/timer.h b/src/timer.h index 278ac1c65c..8a9c4d617c 100644 --- a/src/timer.h +++ b/src/timer.h @@ -16,24 +16,41 @@ #include "pointers.h" - namespace LAMMPS_NS { class Timer : protected Pointers { public: - - enum ttype {RESET=-2,START=-1,TOTAL=0,PAIR,BOND,KSPACE,NEIGH,COMM, - MODIFY,OUTPUT,SYNC,ALL,DEPHASE,DYNAMICS,QUENCH,NEB,REPCOMM, - REPOUT,NUM_TIMER}; - enum tlevel {OFF=0,LOOP,NORMAL,FULL}; + enum ttype { + RESET = -2, + START = -1, + TOTAL = 0, + PAIR, + BOND, + KSPACE, + NEIGH, + COMM, + MODIFY, + OUTPUT, + SYNC, + ALL, + DEPHASE, + DYNAMICS, + QUENCH, + NEB, + REPCOMM, + REPOUT, + NUM_TIMER + }; + enum tlevel { OFF = 0, LOOP, NORMAL, FULL }; Timer(class LAMMPS *); - ~Timer() {}; + ~Timer(){}; void init(); // inline function to reduce overhead if we want no detailed timings - void stamp(enum ttype which=START) { + void stamp(enum ttype which = START) + { if (_level > LOOP) _stamp(which); } @@ -42,10 +59,10 @@ class Timer : protected Pointers { // accessor methods for supported level of detail - bool has_loop() const { return (_level >= LOOP); } + bool has_loop() const { return (_level >= LOOP); } bool has_normal() const { return (_level >= NORMAL); } - bool has_full() const { return (_level >= FULL); } - bool has_sync() const { return (_sync != OFF); } + bool has_full() const { return (_level >= FULL); } + bool has_sync() const { return (_sync != OFF); } // flag if wallclock time is expired bool is_timeout() const { return (_timeout == 0.0); } @@ -53,10 +70,8 @@ class Timer : protected Pointers { double elapsed(enum ttype); double cpu(enum ttype); - double get_cpu(enum ttype which) const { - return cpu_array[which]; }; - double get_wall(enum ttype which) const { - return wall_array[which]; }; + double get_cpu(enum ttype which) const { return cpu_array[which]; }; + double get_wall(enum ttype which) const { return wall_array[which]; }; void set_wall(enum ttype, double); @@ -77,10 +92,13 @@ class Timer : protected Pointers { // check for timeout. inline wrapper around internal // function to reduce overhead in case there is no check. - bool check_timeout(int step) { + bool check_timeout(int step) + { if (_timeout == 0.0) return true; - if (_nextcheck != step) return false; - else return _check_timeout(); + if (_nextcheck != step) + return false; + else + return _check_timeout(); } void modify_params(int, char **); @@ -91,12 +109,12 @@ class Timer : protected Pointers { double previous_cpu; double previous_wall; double timeout_start; - int _level; // level of detail: off=0,loop=1,normal=2,full=3 - int _sync; // if nonzero, synchronize tasks before setting the timer - int _timeout; // max allowed wall time in seconds. infinity if negative - int _s_timeout; // copy of timeout for restoring after a forced timeout - int _checkfreq; // frequency of timeout checking - int _nextcheck; // loop number of next timeout check + int _level; // level of detail: off=0,loop=1,normal=2,full=3 + int _sync; // if nonzero, synchronize tasks before setting the timer + int _timeout; // max allowed wall time in seconds. infinity if negative + int _s_timeout; // copy of timeout for restoring after a forced timeout + int _checkfreq; // frequency of timeout checking + int _nextcheck; // loop number of next timeout check // update one specific timer array void _stamp(enum ttype); @@ -105,7 +123,7 @@ class Timer : protected Pointers { bool _check_timeout(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/tokenizer.h b/src/tokenizer.h index 8cc6d2d42b..af99310b26 100644 --- a/src/tokenizer.h +++ b/src/tokenizer.h @@ -20,98 +20,102 @@ #include "lmptype.h" -#include // IWYU pragma: export -#include // IWYU pragma: export -#include // IWYU pragma: export +#include // IWYU pragma: export +#include // IWYU pragma: export +#include // IWYU pragma: export namespace LAMMPS_NS { #define TOKENIZER_DEFAULT_SEPARATORS " \t\r\n\f" class Tokenizer { - std::string text; - std::string separators; - size_t start; - size_t ntokens; -public: - Tokenizer(const std::string &str, const std::string &separators = TOKENIZER_DEFAULT_SEPARATORS); - Tokenizer(Tokenizer &&); - Tokenizer(const Tokenizer &); - Tokenizer& operator=(const Tokenizer&); - Tokenizer& operator=(Tokenizer&&); - void swap(Tokenizer &); + std::string text; + std::string separators; + size_t start; + size_t ntokens; - void reset(); - void skip(int n=1); - bool has_next() const; - bool contains(const std::string &str) const; - std::string next(); + public: + Tokenizer(const std::string &str, const std::string &separators = TOKENIZER_DEFAULT_SEPARATORS); + Tokenizer(Tokenizer &&); + Tokenizer(const Tokenizer &); + Tokenizer &operator=(const Tokenizer &); + Tokenizer &operator=(Tokenizer &&); + void swap(Tokenizer &); - size_t count(); - std::vector as_vector(); + void reset(); + void skip(int n = 1); + bool has_next() const; + bool contains(const std::string &str) const; + std::string next(); + + size_t count(); + std::vector as_vector(); }; class TokenizerException : public std::exception { std::string message; -public: + + public: /** Thrown during retrieving or skipping tokens * * \param msg String with error message * \param token String of the token/word that caused the error */ TokenizerException(const std::string &msg, const std::string &token); - ~TokenizerException() throw() { - } + ~TokenizerException() throw() {} /** Retrieve message describing the thrown exception * \return string with error message */ - virtual const char * what() const throw() { - return message.c_str(); - } + virtual const char *what() const throw() { return message.c_str(); } }; class InvalidIntegerException : public TokenizerException { -public: + public: /** Thrown during converting string to integer number * * \param token String of the token/word that caused the error */ - InvalidIntegerException(const std::string &token) - : TokenizerException("Not a valid integer number", token) {} + InvalidIntegerException(const std::string &token) : + TokenizerException("Not a valid integer number", token) + { + } }; class InvalidFloatException : public TokenizerException { -public: + public: /** Thrown during converting string to floating point number * * \param token String of the token/word that caused the error */ - InvalidFloatException(const std::string &token) - : TokenizerException("Not a valid floating-point number", token) {} + InvalidFloatException(const std::string &token) : + TokenizerException("Not a valid floating-point number", token) + { + } }; class ValueTokenizer { - Tokenizer tokens; -public: - ValueTokenizer(const std::string &str, const std::string &separators = TOKENIZER_DEFAULT_SEPARATORS); - ValueTokenizer(const ValueTokenizer &); - ValueTokenizer(ValueTokenizer &&); - ValueTokenizer& operator=(const ValueTokenizer&); - ValueTokenizer& operator=(ValueTokenizer&&); - void swap(ValueTokenizer &); + Tokenizer tokens; - std::string next_string(); - tagint next_tagint(); - bigint next_bigint(); - int next_int(); - double next_double(); + public: + ValueTokenizer(const std::string &str, + const std::string &separators = TOKENIZER_DEFAULT_SEPARATORS); + ValueTokenizer(const ValueTokenizer &); + ValueTokenizer(ValueTokenizer &&); + ValueTokenizer &operator=(const ValueTokenizer &); + ValueTokenizer &operator=(ValueTokenizer &&); + void swap(ValueTokenizer &); - bool has_next() const; - bool contains(const std::string &value) const; - void skip(int ntokens=1); + std::string next_string(); + tagint next_tagint(); + bigint next_bigint(); + int next_int(); + double next_double(); - size_t count(); + bool has_next() const; + bool contains(const std::string &value) const; + void skip(int ntokens = 1); + + size_t count(); }; - -} +} // namespace LAMMPS_NS #endif diff --git a/src/universe.h b/src/universe.h index aca644ea4c..2abf2e36bc 100644 --- a/src/universe.h +++ b/src/universe.h @@ -20,21 +20,21 @@ namespace LAMMPS_NS { class Universe : protected Pointers { public: - MPI_Comm uworld; // communicator for entire universe - int me,nprocs; // my place in universe + MPI_Comm uworld; // communicator for entire universe + int me, nprocs; // my place in universe - FILE *uscreen; // universe screen output - FILE *ulogfile; // universe logfile + FILE *uscreen; // universe screen output + FILE *ulogfile; // universe logfile - int existflag; // 1 if universe exists due to -partition flag - int nworlds; // # of worlds in universe - int iworld; // which world I am in - int *procs_per_world; // # of procs in each world - int *root_proc; // root proc in each world + int existflag; // 1 if universe exists due to -partition flag + int nworlds; // # of worlds in universe + int iworld; // which world I am in + int *procs_per_world; // # of procs in each world + int *root_proc; // root proc in each world - MPI_Comm uorig; // original communicator passed to LAMMPS instance - int *uni2orig; // proc I in universe uworld is - // proc uni2orig[I] in original communicator + MPI_Comm uorig; // original communicator passed to LAMMPS instance + int *uni2orig; // proc I in universe uworld is + // proc uni2orig[I] in original communicator Universe(class LAMMPS *, MPI_Comm); ~Universe(); @@ -43,7 +43,7 @@ class Universe : protected Pointers { int consistent(); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/update.h b/src/update.h index 86a9268536..972a0cbae5 100644 --- a/src/update.h +++ b/src/update.h @@ -22,25 +22,25 @@ namespace LAMMPS_NS { class Update : protected Pointers { public: - double dt; // timestep - double etol,ftol; // minimizer tolerances on energy/force - bigint ntimestep; // current step (dynamics or min iterations) - int nsteps; // # of steps to run (dynamics or min iter) - int whichflag; // 0 for unset, 1 for dynamics, 2 for min - double atime; // simulation time at atime_step - bigint atimestep; // last timestep atime was updated - bigint firststep,laststep; // 1st & last step of this run - bigint beginstep,endstep; // 1st and last step of multiple runs - int first_update; // 0 before initial update, 1 after - int max_eval; // max force evaluations for minimizer - int restrict_output; // 1 if output should not write dump/restart - int setupflag; // set when setup() is computing forces - int post_integrate; // 1 if now at post_integrate() in timestep - int multireplica; // 1 if min across replicas, else 0 - int dt_default; // 1 if dt is at default value, else 0 + double dt; // timestep + double etol, ftol; // minimizer tolerances on energy/force + bigint ntimestep; // current step (dynamics or min iterations) + int nsteps; // # of steps to run (dynamics or min iter) + int whichflag; // 0 for unset, 1 for dynamics, 2 for min + double atime; // simulation time at atime_step + bigint atimestep; // last timestep atime was updated + bigint firststep, laststep; // 1st & last step of this run + bigint beginstep, endstep; // 1st and last step of multiple runs + int first_update; // 0 before initial update, 1 after + int max_eval; // max force evaluations for minimizer + int restrict_output; // 1 if output should not write dump/restart + int setupflag; // set when setup() is computing forces + int post_integrate; // 1 if now at post_integrate() in timestep + int multireplica; // 1 if min across replicas, else 0 + int dt_default; // 1 if dt is at default value, else 0 - bigint eflag_global,eflag_atom; // timestep global/peratom eng is tallied on - bigint vflag_global,vflag_atom; // ditto for virial + bigint eflag_global, eflag_atom; // timestep global/peratom eng is tallied on + bigint vflag_global, vflag_atom; // ditto for virial char *unit_style; @@ -50,11 +50,11 @@ class Update : protected Pointers { class Min *minimize; char *minimize_style; - typedef Integrate *(*IntegrateCreator)(LAMMPS *,int,char**); + typedef Integrate *(*IntegrateCreator)(LAMMPS *, int, char **); typedef Min *(*MinimizeCreator)(LAMMPS *); - typedef std::map IntegrateCreatorMap; - typedef std::map MinimizeCreatorMap; + typedef std::map IntegrateCreatorMap; + typedef std::map MinimizeCreatorMap; IntegrateCreatorMap *integrate_map; MinimizeCreatorMap *minimize_map; @@ -78,7 +78,7 @@ class Update : protected Pointers { template static Min *minimize_creator(LAMMPS *); }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/utils.h b/src/utils.h index 355d98fd3a..e8df2f9115 100644 --- a/src/utils.h +++ b/src/utils.h @@ -16,8 +16,8 @@ /*! \file utils.h */ -#include "lmptype.h" #include "fmt/format.h" +#include "lmptype.h" #include @@ -27,34 +27,33 @@ namespace LAMMPS_NS { - // forward declarations - class Error; - class LAMMPS; +// forward declarations +class Error; +class LAMMPS; - namespace utils { +namespace utils { - /** Match text against a simplified regex pattern + /** Match text against a simplified regex pattern * * \param text the text to be matched against the pattern * \param pattern the search pattern, which may contain regexp markers * \return true if the pattern matches, false if not */ - bool strmatch(const std::string &text, const std::string &pattern); + bool strmatch(const std::string &text, const std::string &pattern); - /** Find sub-string that matches a simplified regex pattern + /** Find sub-string that matches a simplified regex pattern * * \param text the text to be matched against the pattern * \param pattern the search pattern, which may contain regexp markers * \return the string that matches the patters or an empty one */ - std::string strfind(const std::string &text, const std::string &pattern); + std::string strfind(const std::string &text, const std::string &pattern); - /* Internal function handling the argument list for logmesg(). */ + /* Internal function handling the argument list for logmesg(). */ - void fmtargs_logmesg(LAMMPS *lmp, fmt::string_view format, - fmt::format_args args); + void fmtargs_logmesg(LAMMPS *lmp, fmt::string_view format, fmt::format_args args); - /** Send formatted message to screen and logfile, if available + /** Send formatted message to screen and logfile, if available * * This function simplifies the repetitive task of outputting some * message to both the screen and/or the log file. The template @@ -65,28 +64,27 @@ namespace LAMMPS_NS { * \param format format string of message to be printed * \param args arguments to format string */ - template - void logmesg(LAMMPS *lmp, const S &format, Args&&... args) { - fmtargs_logmesg(lmp, format, - fmt::make_args_checked(format, args...)); - } + template void logmesg(LAMMPS *lmp, const S &format, Args &&...args) + { + fmtargs_logmesg(lmp, format, fmt::make_args_checked(format, args...)); + } - /** \overload + /** \overload * * \param lmp pointer to LAMMPS class instance * \param mesg string with message to be printed */ - void logmesg(LAMMPS *lmp, const std::string &mesg); + void logmesg(LAMMPS *lmp, const std::string &mesg); - /** Return a string representing the current system error status + /** Return a string representing the current system error status * * This is a wrapper around calling strerror(errno). * * \return error string */ - std::string getsyserror(); + std::string getsyserror(); - /** Wrapper around fgets() which reads whole lines but truncates the + /** Wrapper around fgets() which reads whole lines but truncates the * data to the buffer size and ensures a newline char at the end. * * This function is useful for reading line based text files with @@ -98,9 +96,9 @@ namespace LAMMPS_NS { * \param size size of buffer s (max number of bytes returned) * \param fp file pointer used by fgets() */ - char *fgets_trunc(char *s, int size, FILE *fp); + char *fgets_trunc(char *s, int size, FILE *fp); - /** Safe wrapper around fgets() which aborts on errors + /** Safe wrapper around fgets() which aborts on errors * or EOF and prints a suitable error message to help debugging. * * Use nullptr as the error parameter to avoid the abort on EOF or error. @@ -113,10 +111,10 @@ namespace LAMMPS_NS { * \param filename file name associated with fp (may be a null pointer; then LAMMPS will try to detect) * \param error pointer to Error class instance (for abort) or nullptr */ - void sfgets(const char *srcname, int srcline, char *s, int size, - FILE *fp, const char *filename, Error *error); + void sfgets(const char *srcname, int srcline, char *s, int size, FILE *fp, const char *filename, + Error *error); - /** Safe wrapper around fread() which aborts on errors + /** Safe wrapper around fread() which aborts on errors * or EOF and prints a suitable error message to help debugging. * * Use nullptr as the error parameter to avoid the abort on EOF or error. @@ -130,10 +128,10 @@ namespace LAMMPS_NS { * \param filename file name associated with fp (may be a null pointer; then LAMMPS will try to detect) * \param error pointer to Error class instance (for abort) or nullptr */ - void sfread(const char *srcname, int srcline, void *s, size_t size, - size_t num, FILE *fp, const char *filename, Error *error); + void sfread(const char *srcname, int srcline, void *s, size_t size, size_t num, FILE *fp, + const char *filename, Error *error); - /** Read N lines of text from file into buffer and broadcast them + /** Read N lines of text from file into buffer and broadcast them * * This function uses repeated calls to fread() to fill a buffer with * newline terminated text. If a line does not end in a newline (e.g. @@ -150,20 +148,19 @@ namespace LAMMPS_NS { * \param comm MPI communicator for broadcast * \return 1 if the read was short, 0 if read was successful */ - int read_lines_from_file(FILE *fp, int nlines, int nmax, - char *buffer, int me, MPI_Comm comm); + int read_lines_from_file(FILE *fp, int nlines, int nmax, char *buffer, int me, MPI_Comm comm); - /** Report if a requested style is in a package or may have a typo + /** Report if a requested style is in a package or may have a typo * * \param style type of style that is to be checked for * \param name name of style that was not found * \param lmp pointer to top-level LAMMPS class instance * \return string usable for error messages */ - std::string check_packages_for_style(const std::string &style, - const std::string &name, LAMMPS *lmp); + std::string check_packages_for_style(const std::string &style, const std::string &name, + LAMMPS *lmp); - /** Convert a string to a floating point number while checking + /** Convert a string to a floating point number while checking * if it is a valid floating point or integer number * * \param file name of source file for error message @@ -173,10 +170,9 @@ namespace LAMMPS_NS { * \param lmp pointer to top-level LAMMPS class instance * \return double precision floating point number */ - double numeric(const char *file, int line, const char *str, - bool do_abort, LAMMPS *lmp); + double numeric(const char *file, int line, const char *str, bool do_abort, LAMMPS *lmp); - /** Convert a string to an integer number while checking + /** Convert a string to an integer number while checking * if it is a valid integer number (regular int) * * \param file name of source file for error message @@ -186,10 +182,9 @@ namespace LAMMPS_NS { * \param lmp pointer to top-level LAMMPS class instance * \return integer number (regular int) */ - int inumeric(const char *file, int line, const char *str, - bool do_abort, LAMMPS *lmp); + int inumeric(const char *file, int line, const char *str, bool do_abort, LAMMPS *lmp); - /** Convert a string to an integer number while checking + /** Convert a string to an integer number while checking * if it is a valid integer number (bigint) * * \param file name of source file for error message @@ -199,10 +194,9 @@ namespace LAMMPS_NS { * \param lmp pointer to top-level LAMMPS class instance * \return integer number (bigint) */ - bigint bnumeric(const char *file, int line, const char *str, - bool do_abort, LAMMPS *lmp); + bigint bnumeric(const char *file, int line, const char *str, bool do_abort, LAMMPS *lmp); - /** Convert a string to an integer number while checking + /** Convert a string to an integer number while checking * if it is a valid integer number (tagint) * * \param file name of source file for error message @@ -212,10 +206,9 @@ namespace LAMMPS_NS { * \param lmp pointer to top-level LAMMPS class instance * \return integer number (tagint) */ - tagint tnumeric(const char *file, int line, const char *str, - bool do_abort, LAMMPS *lmp); + tagint tnumeric(const char *file, int line, const char *str, bool do_abort, LAMMPS *lmp); - /** Compute index bounds derived from a string with a possible wildcard + /** Compute index bounds derived from a string with a possible wildcard * * This functions processes the string in *str* and set the values of *nlo* * and *nhi* according to the following five cases: @@ -235,11 +228,11 @@ namespace LAMMPS_NS { * \param nhi upper bound * \param error pointer to Error class for out-of-bounds messages */ - template - void bounds(const char *file, int line, const std::string &str, - bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error); + template + void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, + TYPE &nlo, TYPE &nhi, Error *error); - /** Expand list of arguments when containing fix/compute wildcards + /** Expand list of arguments when containing fix/compute wildcards * * This function searches the list of arguments in *arg* for strings * of the kind c_ID[*] or f_ID[*] referring to computes or fixes. @@ -264,10 +257,10 @@ namespace LAMMPS_NS { * \param lmp pointer to top-level LAMMPS class instance * \return number of arguments in expanded list */ - int expand_args(const char *file, int line, int narg, char **arg, - int mode, char **&earg, LAMMPS *lmp); + int expand_args(const char *file, int line, int narg, char **arg, int mode, char **&earg, + LAMMPS *lmp); - /** Make C-style copy of string in new storage + /** Make C-style copy of string in new storage * * This allocates a storage buffer and copies the C-style or * C++ style string into it. The buffer is allocated with "new" @@ -276,23 +269,23 @@ namespace LAMMPS_NS { * \param text string that should be copied * \return new buffer with copy of string */ - char *strdup(const std::string &text); + char *strdup(const std::string &text); - /** Trim leading and trailing whitespace. Like TRIM() in Fortran. + /** Trim leading and trailing whitespace. Like TRIM() in Fortran. * * \param line string that should be trimmed * \return new string without whitespace (string) */ - std::string trim(const std::string &line); + std::string trim(const std::string &line); - /** Return string with anything from '#' onward removed + /** Return string with anything from '#' onward removed * * \param line string that should be trimmed * \return new string without comment (string) */ - std::string trim_comment(const std::string &line); + std::string trim_comment(const std::string &line); - /** Check if a string will likely have UTF-8 encoded characters + /** Check if a string will likely have UTF-8 encoded characters * * UTF-8 uses the 7-bit standard ASCII table for the first 127 characters and * all other characters are encoded as multiple bytes. For the multi-byte @@ -316,13 +309,14 @@ namespace LAMMPS_NS { * \param line string that should be checked * \return true if string contains UTF-8 encoded characters (bool) */ - inline bool has_utf8(const std::string &line) - { - for (auto c : line) if (c & 0x80U) return true; - return false; - } + inline bool has_utf8(const std::string &line) + { + for (auto c : line) + if (c & 0x80U) return true; + return false; + } - /** Replace known UTF-8 characters with ASCII equivalents + /** Replace known UTF-8 characters with ASCII equivalents * \verbatim embed:rst @@ -333,39 +327,39 @@ namespace LAMMPS_NS { * \param line string that should be converted * \return new string with ascii replacements (string) */ - std::string utf8_subst(const std::string &line); + std::string utf8_subst(const std::string &line); - /** Count words in string with custom choice of separating characters + /** Count words in string with custom choice of separating characters * * \param text string that should be searched * \param separators string containing characters that will be treated as whitespace * \return number of words found */ - size_t count_words(const std::string &text, const std::string &separators); + size_t count_words(const std::string &text, const std::string &separators); - /** Count words in string, ignore any whitespace matching " \t\r\n\f" + /** Count words in string, ignore any whitespace matching " \t\r\n\f" * * \param text string that should be searched * \return number of words found */ - size_t count_words(const std::string &text); + size_t count_words(const std::string &text); - /** Count words in C-string, ignore any whitespace matching " \t\r\n\f" + /** Count words in C-string, ignore any whitespace matching " \t\r\n\f" * * \param text string that should be searched * \return number of words found */ - size_t count_words(const char *text); + size_t count_words(const char *text); - /** Count words in a single line, trim anything from '#' onward + /** Count words in a single line, trim anything from '#' onward * * \param text string that should be trimmed and searched * \param separators string containing characters that will be treated as whitespace * \return number of words found */ - size_t trim_and_count_words(const std::string &text, const std::string &separators = " \t\r\n\f"); + size_t trim_and_count_words(const std::string &text, const std::string &separators = " \t\r\n\f"); - /** Take text and split into non-whitespace words. + /** Take text and split into non-whitespace words. * * This can handle strings with single and double quotes, escaped quotes, * and escaped codes within quotes, but due to using an STL container and @@ -382,37 +376,37 @@ namespace LAMMPS_NS { * \param text string that should be split * \return STL vector with the words */ - std::vector split_words(const std::string &text); + std::vector split_words(const std::string &text); - /** Take multi-line text and split into lines + /** Take multi-line text and split into lines * * \param text string that should be split * \return STL vector with the lines */ - std::vector split_lines(const std::string &text); + std::vector split_lines(const std::string &text); - /** Check if string can be converted to valid integer + /** Check if string can be converted to valid integer * * \param str string that should be checked * \return true, if string contains valid a integer, false otherwise */ - bool is_integer(const std::string &str); + bool is_integer(const std::string &str); - /** Check if string can be converted to valid floating-point number + /** Check if string can be converted to valid floating-point number * * \param str string that should be checked * \return true, if string contains valid number, false otherwise */ - bool is_double(const std::string &str); + bool is_double(const std::string &str); - /** Check if string is a valid ID + /** Check if string is a valid ID * ID strings may contain only letters, numbers, and underscores. * * \param str string that should be checked * \return true, if string contains valid id, false otherwise */ - bool is_id(const std::string &str); + bool is_id(const std::string &str); - /** Try to detect pathname from FILE pointer. + /** Try to detect pathname from FILE pointer. * * Currently only supported on Linux, otherwise will report "(unknown)". * @@ -421,23 +415,23 @@ namespace LAMMPS_NS { * \param fp FILE pointer struct from STDIO library for which we want to detect the name * \return pointer to the storage buffer, i.e. buf */ - const char *guesspath(char *buf, int len, FILE *fp); + const char *guesspath(char *buf, int len, FILE *fp); - /** Strip off leading part of path, return just the filename + /** Strip off leading part of path, return just the filename * * \param path file path * \return file name */ - std::string path_basename(const std::string &path); + std::string path_basename(const std::string &path); - /** Return the directory part of a path. Return "." if empty + /** Return the directory part of a path. Return "." if empty * * \param path file path * \return directory name */ - std::string path_dirname(const std::string &path); + std::string path_dirname(const std::string &path); - /** Join two pathname segments + /** Join two pathname segments * * This uses the forward slash '/' character unless LAMMPS is compiled * for Windows where it used the equivalent backward slash '\\'. @@ -446,59 +440,57 @@ namespace LAMMPS_NS { * \param b second path * \return combined path */ - std::string path_join(const std::string &a, const std::string &b); + std::string path_join(const std::string &a, const std::string &b); - /** Check if file exists and is readable + /** Check if file exists and is readable * * \param path file path * \return true if file exists and is readable */ - bool file_is_readable(const std::string &path); + bool file_is_readable(const std::string &path); - /** Determine full path of potential file. If file is not found in current directory, + /** Determine full path of potential file. If file is not found in current directory, * search directories listed in LAMMPS_POTENTIALS environment variable * * \param path file path * \return full path to potential file */ - std::string get_potential_file_path(const std::string &path); + std::string get_potential_file_path(const std::string &path); - /** Read potential file and return DATE field if it is present + /** Read potential file and return DATE field if it is present * * \param path file path * \param potential_name name of potential that is being read * \return DATE field if present */ - std::string get_potential_date(const std::string &path, - const std::string &potential_name); + std::string get_potential_date(const std::string &path, const std::string &potential_name); - /** Read potential file and return UNITS field if it is present + /** Read potential file and return UNITS field if it is present * * \param path file path * \param potential_name name of potential that is being read * \return UNITS field if present */ - std::string get_potential_units(const std::string &path, - const std::string &potential_name); + std::string get_potential_units(const std::string &path, const std::string &potential_name); - enum { NOCONVERT = 0, METAL2REAL = 1, REAL2METAL = 1<<1 }; - enum { UNKNOWN = 0, ENERGY }; + enum { NOCONVERT = 0, METAL2REAL = 1, REAL2METAL = 1 << 1 }; + enum { UNKNOWN = 0, ENERGY }; - /** Return bitmask of available conversion factors for a given property + /** Return bitmask of available conversion factors for a given property * * \param property property to be converted * \return bitmask indicating available conversions */ - int get_supported_conversions(const int property); + int get_supported_conversions(const int property); - /** Return unit conversion factor for given property and selected from/to units + /** Return unit conversion factor for given property and selected from/to units * * \param property property to be converted * \param conversion constant indicating the conversion * \return conversion factor */ - double get_conversion_factor(const int property, const int conversion); + double get_conversion_factor(const int property, const int conversion); - /** Open a potential file as specified by *name* + /** Open a potential file as specified by *name* * * If opening the file directly fails, the function will search for * it in the list of folder pointed to by the environment variable @@ -519,18 +511,18 @@ namespace LAMMPS_NS { * \param auto_convert pointer to unit conversion bitmask or ``nullptr`` * \return FILE pointer of the opened potential file or ``nullptr`` */ - FILE *open_potential(const std::string &name, LAMMPS *lmp, int *auto_convert); + FILE *open_potential(const std::string &name, LAMMPS *lmp, int *auto_convert); - /** Convert a time string to seconds + /** Convert a time string to seconds * * The strings "off" and "unlimited" result in -1 * * \param timespec a string in the following format: ([[HH:]MM:]SS) * \return total in seconds */ - double timespec2seconds(const std::string ×pec); + double timespec2seconds(const std::string ×pec); - /** Convert a LAMMPS version date to a number + /** Convert a LAMMPS version date to a number * * This will generate a number YYYYMMDD from a date string * (with or without blanks) that is suitable for numerical @@ -545,9 +537,9 @@ namespace LAMMPS_NS { * * \param date string in the format (Day Month Year) * \return date code */ - int date2num(const std::string &date); + int date2num(const std::string &date); - /** Custom merge sort implementation + /** Custom merge sort implementation * * This function provides a custom upward hybrid merge sort * implementation with support to pass an opaque pointer to @@ -562,10 +554,9 @@ namespace LAMMPS_NS { * \param ptr Pointer to opaque object passed to comparison function * \param comp Pointer to comparison function */ - void merge_sort(int *index, int num, void *ptr, - int (*comp)(int, int, void *)); - } -} + void merge_sort(int *index, int num, void *ptr, int (*comp)(int, int, void *)); +} // namespace utils +} // namespace LAMMPS_NS #endif diff --git a/src/variable.h b/src/variable.h index 2c63790ea9..d87e4ae637 100644 --- a/src/variable.h +++ b/src/variable.h @@ -19,7 +19,8 @@ namespace LAMMPS_NS { class Variable : protected Pointers { - friend class Info; + friend class Info; + public: Variable(class LAMMPS *); ~Variable(); @@ -50,58 +51,74 @@ class Variable : protected Pointers { double evaluate_boolean(char *); public: - int nvar; // # of defined variables - char **names; // name of each variable + int nvar; // # of defined variables + char **names; // name of each variable // must match "varstyles" array in info.cpp - enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV, - SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,VECTOR,PYTHON,INTERNAL}; + enum { + INDEX, + LOOP, + WORLD, + UNIVERSE, + ULOOP, + STRING, + GETENV, + SCALARFILE, + ATOMFILE, + FORMAT, + EQUAL, + ATOM, + VECTOR, + PYTHON, + INTERNAL + }; private: int me; - int maxvar; // max # of variables following lists can hold - int *style; // style of each variable - int *num; // # of values for each variable - int *which; // next available value for each variable - int *pad; // 1 = pad loop/uloop variables with 0s, 0 = no pad - class VarReader **reader; // variable that reads from file - char ***data; // str value of each variable's values - double *dvalue; // single numeric value for internal variables + int maxvar; // max # of variables following lists can hold + int *style; // style of each variable + int *num; // # of values for each variable + int *which; // next available value for each variable + int *pad; // 1 = pad loop/uloop variables with 0s, 0 = no pad + class VarReader **reader; // variable that reads from file + char ***data; // str value of each variable's values + double *dvalue; // single numeric value for internal variables struct VecVar { - int n,nmax; + int n, nmax; bigint currentstep; double *values; }; VecVar *vecs; - int *eval_in_progress; // flag if evaluation of variable is in progress - int treetype; // ATOM or VECTOR flag for formula evaluation + int *eval_in_progress; // flag if evaluation of variable is in progress + int treetype; // ATOM or VECTOR flag for formula evaluation - class RanMars *randomequal; // random number generator for equal-style vars - class RanMars *randomatom; // random number generator for atom-style vars + class RanMars *randomequal; // random number generator for equal-style vars + class RanMars *randomatom; // random number generator for atom-style vars - int precedence[18]; // precedence level of math operators - // set length to include up to XOR in enum + int precedence[18]; // precedence level of math operators + // set length to include up to XOR in enum - struct Tree { // parse tree for atom-style or vector-style vars - double value; // single scalar - double *array; // per-atom or per-type list of doubles - int *iarray; // per-atom list of ints - bigint *barray; // per-atom list of bigints - int type; // operation, see enum{} in variable.cpp - int nvector; // length of array for vector-style variable - int nstride; // stride between atoms if array is a 2d array - int selfalloc; // 1 if array is allocated here, else 0 - int ivalue1,ivalue2; // extra values needed for gmask,rmask,grmask - int nextra; // # of additional args beyond first 2 - Tree *first,*second; // ptrs further down tree for first 2 args - Tree **extra; // ptrs further down tree for nextra args + struct Tree { // parse tree for atom-style or vector-style vars + double value; // single scalar + double *array; // per-atom or per-type list of doubles + int *iarray; // per-atom list of ints + bigint *barray; // per-atom list of bigints + int type; // operation, see enum{} in variable.cpp + int nvector; // length of array for vector-style variable + int nstride; // stride between atoms if array is a 2d array + int selfalloc; // 1 if array is allocated here, else 0 + int ivalue1, ivalue2; // extra values needed for gmask,rmask,grmask + int nextra; // # of additional args beyond first 2 + Tree *first, *second; // ptrs further down tree for first 2 args + Tree **extra; // ptrs further down tree for nextra args Tree() : - array(nullptr), iarray(nullptr), barray(nullptr), - selfalloc(0), ivalue1(0), ivalue2(0), nextra(0), - first(nullptr), second(nullptr), extra(nullptr) {} + array(nullptr), iarray(nullptr), barray(nullptr), selfalloc(0), ivalue1(0), ivalue2(0), + nextra(0), first(nullptr), second(nullptr), extra(nullptr) + { + } }; int compute_python(int); @@ -115,21 +132,16 @@ class Variable : protected Pointers { int compare_tree_vector(int, int); void free_tree(Tree *); int find_matching_paren(char *, int, char *&, int); - int math_function(char *, char *, Tree **, Tree **, - int &, double *, int &, int); - int group_function(char *, char *, Tree **, Tree **, - int &, double *, int &, int); + int math_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); + int group_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); int region_function(char *, int); - int special_function(char *, char *, Tree **, Tree **, - int &, double *, int &, int); - void peratom2global(int, char *, double *, int, tagint, - Tree **, Tree **, int &, double *, int &); + int special_function(char *, char *, Tree **, Tree **, int &, double *, int &, int); + void peratom2global(int, char *, double *, int, tagint, Tree **, Tree **, int &, double *, int &); int is_atom_vector(char *); void atom_vector(char *, Tree **, Tree **, int &); int parse_args(char *, char **); char *find_next_comma(char *); - void print_var_error(const std::string &, int, const std::string &, - int, int global=1); + void print_var_error(const std::string &, int, const std::string &, int, int global = 1); void print_tree(Tree *, int); }; @@ -144,12 +156,12 @@ class VarReader : protected Pointers { int read_peratom(); private: - int me,style; + int me, style; FILE *fp; char *buffer; }; -} +} // namespace LAMMPS_NS #endif diff --git a/src/velocity.h b/src/velocity.h index bc3ba9b705..8f91262e86 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -33,11 +33,11 @@ class Velocity : public Command { void create(double, int); private: - int igroup,groupbit; + int igroup, groupbit; int style; - int dist_flag,sum_flag,momentum_flag,rotation_flag; - int bias_flag,loop_flag,scale_flag,rfix; - double xscale,yscale,zscale; + int dist_flag, sum_flag, momentum_flag, rotation_flag; + int bias_flag, loop_flag, scale_flag, rfix; + double xscale, yscale, zscale; class Compute *temperature; void set(int, char **); @@ -50,7 +50,7 @@ class Velocity : public Command { void zero_rotation(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/verlet.h b/src/verlet.h index acd30edc44..d51e9e9201 100644 --- a/src/verlet.h +++ b/src/verlet.h @@ -35,13 +35,13 @@ class Verlet : public Integrate { void cleanup(); protected: - int triclinic; // 0 if domain is orthog, 1 if triclinic - int torqueflag,extraflag; + int triclinic; // 0 if domain is orthog, 1 if triclinic + int torqueflag, extraflag; virtual void force_clear(); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/write_coeff.h b/src/write_coeff.h index c5b1e6fadd..d90e3fd97b 100644 --- a/src/write_coeff.h +++ b/src/write_coeff.h @@ -26,11 +26,11 @@ namespace LAMMPS_NS { class WriteCoeff : public Command { public: - WriteCoeff(class LAMMPS *lmp) : Command(lmp) {}; + WriteCoeff(class LAMMPS *lmp) : Command(lmp){}; void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/write_data.h b/src/write_data.h index 06ce316d74..262282d2e3 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -31,15 +31,15 @@ class WriteData : public Command { void write(const std::string &); private: - int me,nprocs; + int me, nprocs; int pairflag; int coeffflag; int fixflag; FILE *fp; - bigint nbonds_local,nbonds; - bigint nangles_local,nangles; - bigint ndihedrals_local,ndihedrals; - bigint nimpropers_local,nimpropers; + bigint nbonds_local, nbonds; + bigint nangles_local, nangles; + bigint ndihedrals_local, ndihedrals; + bigint nimpropers_local, nimpropers; void header(); void type_arrays(); @@ -54,7 +54,7 @@ class WriteData : public Command { void fix(int, int); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/write_dump.h b/src/write_dump.h index 8a5b662ce1..b3ab4d4d41 100644 --- a/src/write_dump.h +++ b/src/write_dump.h @@ -26,11 +26,11 @@ namespace LAMMPS_NS { class WriteDump : public Command { public: - WriteDump(class LAMMPS *lmp) : Command(lmp) {}; + WriteDump(class LAMMPS *lmp) : Command(lmp){}; void command(int, char **); }; -} +} // namespace LAMMPS_NS #endif #endif diff --git a/src/write_restart.h b/src/write_restart.h index 3fa457adb8..b9c64376a2 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -32,22 +32,22 @@ class WriteRestart : public Command { void write(std::string); private: - int me,nprocs; + int me, nprocs; FILE *fp; - bigint natoms; // natoms (sum of nlocal) to write into file + bigint natoms; // natoms (sum of nlocal) to write into file int noinit; - int multiproc; // 0 = proc 0 writes for all - // else # of procs writing files - int nclusterprocs; // # of procs in my cluster that write to one file - int filewriter; // 1 if this proc writes a file, else 0 - int fileproc; // ID of proc in my cluster who writes to file - int icluster; // which cluster I am in + int multiproc; // 0 = proc 0 writes for all + // else # of procs writing files + int nclusterprocs; // # of procs in my cluster that write to one file + int filewriter; // 1 if this proc writes a file, else 0 + int fileproc; // ID of proc in my cluster who writes to file + int icluster; // which cluster I am in // MPI-IO values - int mpiioflag; // 1 for MPIIO output, else 0 - class RestartMPIIO *mpiio; // MPIIO for restart file output + int mpiioflag; // 1 for MPIIO output, else 0 + class RestartMPIIO *mpiio; // MPIIO for restart file output MPI_Offset headerOffset; void header(); @@ -67,7 +67,7 @@ class WriteRestart : public Command { void write_double_vec(int, int, double *); }; -} +} // namespace LAMMPS_NS #endif #endif From 6b80cb0169e8d20230e92afc06a84bf2650180a6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 May 2021 20:47:08 -0400 Subject: [PATCH 074/125] whitespace --- src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index ca5542a8a6..e660d71066 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -64,7 +64,7 @@ template PairLJCharmmCoulCharmmImplicitKokkos::~PairLJCharmmCoulCharmmImplicitKokkos() { if (copymode) return; - + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 40d3c764f5..9702f1338c 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -65,7 +65,7 @@ template PairLJCharmmCoulLongKokkos::~PairLJCharmmCoulLongKokkos() { if (copymode) return; - + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index d0b2244bc0..8adbeda2e2 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -56,7 +56,7 @@ template PairLJGromacsCoulGromacsKokkos::~PairLJGromacsCoulGromacsKokkos() { if (copymode) return; - + if (allocated) { memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); From 1ed75e3db0efedd952386d8fe331e954fcf91cd6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 May 2021 22:51:56 -0400 Subject: [PATCH 075/125] fix buffer overflow in writing triclinic headers with MPI-I/O --- src/MPIIO/dump_atom_mpiio.cpp | 454 ++++++++++++++++---------------- src/MPIIO/dump_custom_mpiio.cpp | 439 +++++++++++++++--------------- 2 files changed, 442 insertions(+), 451 deletions(-) diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp index 051e513112..c7c077e4b1 100644 --- a/src/MPIIO/dump_atom_mpiio.cpp +++ b/src/MPIIO/dump_atom_mpiio.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -16,16 +15,17 @@ Contributing author: Paul Coffman (IBM) ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "dump_atom_mpiio.h" -#include -#include #include "domain.h" -#include "update.h" -#include "memory.h" #include "error.h" +#include "memory.h" +#include "update.h" +#include +#include + +#include "omp_compat.h" #if defined(_OPENMP) #include #endif @@ -38,24 +38,23 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -DumpAtomMPIIO::DumpAtomMPIIO(LAMMPS *lmp, int narg, char **arg) : - DumpAtom(lmp, narg, arg) {} +DumpAtomMPIIO::DumpAtomMPIIO(LAMMPS *lmp, int narg, char **arg) : DumpAtom(lmp, narg, arg) {} /* ---------------------------------------------------------------------- */ DumpAtomMPIIO::~DumpAtomMPIIO() { - if (multifile == 0) MPI_File_close(&mpifh); + if (multifile == 0) MPI_File_close(&mpifh); } /* ---------------------------------------------------------------------- */ void DumpAtomMPIIO::openfile() { - if (singlefile_opened) { // single file already opened, so just return after resetting filesize + if (singlefile_opened) { // single file already opened, so just return after resetting filesize mpifo = currentFileSize; - MPI_File_set_size(mpifh,mpifo+headerSize+sumFileSize); - currentFileSize = mpifo+headerSize+sumFileSize; + MPI_File_set_size(mpifh, mpifo + headerSize + sumFileSize); + currentFileSize = mpifo + headerSize + sumFileSize; return; } if (multifile == 0) singlefile_opened = 1; @@ -67,61 +66,56 @@ void DumpAtomMPIIO::openfile() if (multifile) { char *filestar = filecurrent; filecurrent = new char[strlen(filestar) + 16]; - char *ptr = strchr(filestar,'*'); + char *ptr = strchr(filestar, '*'); *ptr = '\0'; - if (padflag == 0) - sprintf(filecurrent,"%s" BIGINT_FORMAT "%s", - filestar,update->ntimestep,ptr+1); - else { - char bif[8],pad[16]; - strcpy(bif,BIGINT_FORMAT); - sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]); - sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1); + if (padflag == 0) { + sprintf(filecurrent, "%s" BIGINT_FORMAT "%s", filestar, update->ntimestep, ptr + 1); + } else { + char bif[8], pad[16]; + strcpy(bif, BIGINT_FORMAT); + sprintf(pad, "%%s%%0%d%s%%s", padflag, &bif[1]); + sprintf(filecurrent, pad, filestar, update->ntimestep, ptr + 1); } *ptr = '*'; if (maxfiles > 0) { if (numfiles < maxfiles) { - nameslist[numfiles] = new char[strlen(filecurrent)+1]; - strcpy(nameslist[numfiles],filecurrent); + nameslist[numfiles] = new char[strlen(filecurrent) + 1]; + strcpy(nameslist[numfiles], filecurrent); ++numfiles; } else { remove(nameslist[fileidx]); delete[] nameslist[fileidx]; - nameslist[fileidx] = new char[strlen(filecurrent)+1]; - strcpy(nameslist[fileidx],filecurrent); + nameslist[fileidx] = new char[strlen(filecurrent) + 1]; + strcpy(nameslist[fileidx], filecurrent); fileidx = (fileidx + 1) % maxfiles; } } } - if (append_flag) { // append open - int err = MPI_File_open( world, filecurrent, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY , MPI_INFO_NULL, &mpifh); - if (err != MPI_SUCCESS) { - char str[128]; - sprintf(str,"Cannot open dump file %s",filecurrent); - error->one(FLERR,str); - } + if (append_flag) { // append open + int err = MPI_File_open(world, filecurrent, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY, + MPI_INFO_NULL, &mpifh); + if (err != MPI_SUCCESS) + error->one(FLERR, "Cannot open dump file {}: {}", filecurrent, utils::getsyserror()); + int myrank; - MPI_Comm_rank(world,&myrank); - if (myrank == 0) - MPI_File_get_size(mpifh,&mpifo); + MPI_Comm_rank(world, &myrank); + if (myrank == 0) MPI_File_get_size(mpifh, &mpifo); MPI_Bcast(&mpifo, 1, MPI_LMP_BIGINT, 0, world); - MPI_File_set_size(mpifh,mpifo+headerSize+sumFileSize); - currentFileSize = mpifo+headerSize+sumFileSize; + MPI_File_set_size(mpifh, mpifo + headerSize + sumFileSize); + currentFileSize = mpifo + headerSize + sumFileSize; - } - else { // replace open + } else { // replace open + + int err = + MPI_File_open(world, filecurrent, MPI_MODE_CREATE | MPI_MODE_WRONLY, MPI_INFO_NULL, &mpifh); + if (err != MPI_SUCCESS) + error->one(FLERR, "Cannot open dump file {}: {}", filecurrent, utils::getsyserror()); - int err = MPI_File_open( world, filecurrent, MPI_MODE_CREATE | MPI_MODE_WRONLY , MPI_INFO_NULL, &mpifh); - if (err != MPI_SUCCESS) { - char str[128]; - sprintf(str,"Cannot open dump file %s",filecurrent); - error->one(FLERR,str); - } mpifo = 0; - MPI_File_set_size(mpifh,(MPI_Offset) (headerSize+sumFileSize)); - currentFileSize = (headerSize+sumFileSize); + MPI_File_set_size(mpifh, (MPI_Offset)(headerSize + sumFileSize)); + currentFileSize = (headerSize + sumFileSize); } } @@ -156,10 +150,10 @@ void DumpAtomMPIIO::write() // nmax = max # of dump lines on any proc bigint bnme = nme; - MPI_Allreduce(&bnme,&ntotal,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&bnme, &ntotal, 1, MPI_LMP_BIGINT, MPI_SUM, world); int nmax; - MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world); + MPI_Allreduce(&nme, &nmax, 1, MPI_INT, MPI_MAX, world); // write timestep header // for multiproc, @@ -175,64 +169,70 @@ void DumpAtomMPIIO::write() if (nmax > maxbuf) { if ((bigint) nmax * size_one > MAXSMALLINT) - error->all(FLERR,"Too much per-proc info for dump"); + error->all(FLERR, "Too much per-proc info for dump"); maxbuf = nmax; memory->destroy(buf); - memory->create(buf,(maxbuf*size_one),"dump:buf"); + memory->create(buf, (maxbuf * size_one), "dump:buf"); } if (sort_flag && sortcol == 0 && nmax > maxids) { maxids = nmax; memory->destroy(ids); - memory->create(ids,maxids,"dump:ids"); + memory->create(ids, maxids, "dump:ids"); } - if (sort_flag && sortcol == 0) pack(ids); - else pack(nullptr); + if (sort_flag && sortcol == 0) + pack(ids); + else + pack(nullptr); if (sort_flag) sort(); // determine how much data needs to be written for setting the file size and prepocess it prior to writing performEstimate = 1; write_header(nheader); - write_data(nme,buf); - MPI_Bcast(&sumFileSize, 1, MPI_LMP_BIGINT, (nprocs-1), world); + write_data(nme, buf); + MPI_Bcast(&sumFileSize, 1, MPI_LMP_BIGINT, (nprocs - 1), world); openfile(); performEstimate = 0; - write_header(nheader); // mpifo now points to end of header info + write_header(nheader); // mpifo now points to end of header info // now actually write the data performEstimate = 0; - write_data(nme,buf); + write_data(nme, buf); - if (multifile) MPI_File_close(&mpifh); - if (multifile) delete [] filecurrent; + if (multifile) MPI_File_close(&mpifh); + if (multifile) delete[] filecurrent; } /* ---------------------------------------------------------------------- */ void DumpAtomMPIIO::init_style() { - if (image_flag == 0) size_one = 5; - else size_one = 8; + if (image_flag == 0) + size_one = 5; + else + size_one = 8; // format = copy of default or user-specified line format // default depends on image flags - delete [] format; + delete[] format; if (format_line_user) { int n = strlen(format_line_user) + 2; format = new char[n]; - strcpy(format,format_line_user); - strcat(format,"\n"); + strcpy(format, format_line_user); + strcat(format, "\n"); } else { char *str; - if (image_flag == 0) str = (char *) TAGINT_FORMAT " %d %g %g %g"; - else str = (char *) TAGINT_FORMAT " %d %g %g %g %d %d %d"; + if (image_flag == 0) + str = (char *) TAGINT_FORMAT " %d %g %g %g"; + else + str = (char *) TAGINT_FORMAT " %d %g %g %g %d %d %d"; int n = strlen(str) + 2; format = new char[n]; - strcpy(format,str); - strcat(format,"\n"); + strcpy(format, str); + strcat(format, "\n"); } // setup boundary string @@ -274,10 +274,14 @@ void DumpAtomMPIIO::init_style() else if (scale_flag == 0 && image_flag == 1) pack_choice = &DumpAtomMPIIO::pack_noscale_image; - if (binary) write_choice = &DumpAtomMPIIO::write_binary; - else if (buffer_flag == 1) write_choice = &DumpAtomMPIIO::write_string; - else if (image_flag == 0) write_choice = &DumpAtomMPIIO::write_lines_noimage; - else if (image_flag == 1) write_choice = &DumpAtomMPIIO::write_lines_image; + if (binary) + write_choice = &DumpAtomMPIIO::write_binary; + else if (buffer_flag == 1) + write_choice = &DumpAtomMPIIO::write_string; + else if (image_flag == 0) + write_choice = &DumpAtomMPIIO::write_lines_noimage; + else if (image_flag == 1) + write_choice = &DumpAtomMPIIO::write_lines_image; } /* ---------------------------------------------------------------------- */ @@ -293,48 +297,47 @@ void DumpAtomMPIIO::header_binary(bigint ndump) { if (performEstimate) { - headerBuffer = (char *) malloc((2*sizeof(bigint)) + (9*sizeof(int)) + (6*sizeof(double))); + headerBuffer = (char *) malloc((2 * sizeof(bigint)) + (9 * sizeof(int)) + (6 * sizeof(double))); headerSize = 0; - memcpy(&((char*)headerBuffer)[headerSize],&update->ntimestep,sizeof(bigint)); + memcpy(headerBuffer + headerSize, &update->ntimestep, sizeof(bigint)); headerSize += sizeof(bigint); - memcpy(&((char*)headerBuffer)[headerSize],&ndump,sizeof(bigint)); + memcpy(headerBuffer + headerSize, &ndump, sizeof(bigint)); headerSize += sizeof(bigint); - memcpy(&((char*)headerBuffer)[headerSize],&domain->triclinic,sizeof(int)); + memcpy(headerBuffer + headerSize, &domain->triclinic, sizeof(int)); headerSize += sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&domain->boundary[0][0],6*sizeof(int)); - headerSize += 6*sizeof(int); + memcpy(headerBuffer + headerSize, &domain->boundary[0][0], 6 * sizeof(int)); + headerSize += 6 * sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&boxxlo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxlo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxxhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxylo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxylo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxyhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxyhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxzlo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxzlo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxzhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxzhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&size_one,sizeof(int)); + memcpy(headerBuffer + headerSize, &size_one, sizeof(int)); headerSize += sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&nprocs,sizeof(int)); + memcpy(headerBuffer + headerSize, &nprocs, sizeof(int)); headerSize += sizeof(int); - } - else { // write data + } else { // write data if (me == 0) - MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,MPI_STATUS_IGNORE); + MPI_File_write_at(mpifh, mpifo, headerBuffer, headerSize, MPI_BYTE, MPI_STATUS_IGNORE); mpifo += headerSize; free(headerBuffer); } @@ -346,59 +349,58 @@ void DumpAtomMPIIO::header_binary_triclinic(bigint ndump) { if (performEstimate) { - headerBuffer = (char *) malloc((2*sizeof(bigint)) + (9*sizeof(int)) + (6*sizeof(double))); + headerBuffer = (char *) malloc((2 * sizeof(bigint)) + (9 * sizeof(int)) + (9 * sizeof(double))); headerSize = 0; - memcpy(&((char*)headerBuffer)[headerSize],&update->ntimestep,sizeof(bigint)); + memcpy(headerBuffer + headerSize, &update->ntimestep, sizeof(bigint)); headerSize += sizeof(bigint); - memcpy(&((char*)headerBuffer)[headerSize],&ndump,sizeof(bigint)); + memcpy(headerBuffer + headerSize, &ndump, sizeof(bigint)); headerSize += sizeof(bigint); - memcpy(&((char*)headerBuffer)[headerSize],&domain->triclinic,sizeof(int)); + memcpy(headerBuffer + headerSize, &domain->triclinic, sizeof(int)); headerSize += sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&domain->boundary[0][0],6*sizeof(int)); - headerSize += 6*sizeof(int); + memcpy(headerBuffer + headerSize, &domain->boundary[0][0], 6 * sizeof(int)); + headerSize += 6 * sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&boxxlo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxlo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxxhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxylo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxylo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxyhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxyhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxzlo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxzlo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxzhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxzhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxxy,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxy, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxxz,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxz, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxyz,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxyz, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&size_one,sizeof(int)); + memcpy(headerBuffer + headerSize, &size_one, sizeof(int)); headerSize += sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&nprocs,sizeof(int)); + memcpy(headerBuffer + headerSize, &nprocs, sizeof(int)); headerSize += sizeof(int); - } - else { // write data + } else { // write data if (me == 0) - MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,MPI_STATUS_IGNORE); + MPI_File_write_at(mpifh, mpifo, headerBuffer, headerSize, MPI_BYTE, MPI_STATUS_IGNORE); mpifo += headerSize; free(headerBuffer); } @@ -410,25 +412,21 @@ void DumpAtomMPIIO::header_item(bigint ndump) { if (performEstimate) { - headerBuffer = (char *) malloc(MAX_TEXT_HEADER_SIZE); + auto itemtxt = fmt::format("ITEM: TIMESTEP\n{}\n", update->ntimestep); + itemtxt += fmt::format("ITEM: NUMBER OF ATOMS\n{}\n", ndump); + itemtxt += fmt::format("ITEM: BOX BOUNDS {}\n", boundstr); + itemtxt += fmt::format("{} {}\n{} {}\n{} {}\n", boxxlo, boxxhi, boxylo, boxyhi, boxzlo, boxzhi); + itemtxt += fmt::format("ITEM: ATOMS {}\n", columns); - headerSize = 0; - headerSize += sprintf(((char*)&((char*)headerBuffer)[headerSize]),"ITEM: TIMESTEP\n"); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],BIGINT_FORMAT "\n",update->ntimestep); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: NUMBER OF ATOMS\n"); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],BIGINT_FORMAT "\n",ndump); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: BOX BOUNDS %s\n",boundstr); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g\n",boxxlo,boxxhi); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g\n",boxylo,boxyhi); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g\n",boxzlo,boxzhi); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: ATOMS %s\n",columns); - } - else { // write data + headerSize = itemtxt.size(); + headerBuffer = utils::strdup(itemtxt); + + } else { // write data if (me == 0) - MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,MPI_STATUS_IGNORE); + MPI_File_write_at(mpifh, mpifo, headerBuffer, headerSize, MPI_CHAR, MPI_STATUS_IGNORE); mpifo += headerSize; - free(headerBuffer); + delete[] headerBuffer; } } @@ -438,25 +436,22 @@ void DumpAtomMPIIO::header_item_triclinic(bigint ndump) { if (performEstimate) { - headerBuffer = (char *) malloc(MAX_TEXT_HEADER_SIZE); + auto itemtxt = fmt::format("ITEM: TIMESTEP\n{}\n", update->ntimestep); + itemtxt += fmt::format("ITEM: NUMBER OF ATOMS\n{}\n", ndump); + itemtxt += fmt::format("ITEM: BOX BOUNDS xy xz yz {}\n", boundstr); + itemtxt += fmt::format("{} {} {}\n{} {} {}\n{} {} {}\n", boxxlo, boxxhi, boxxy, boxylo, boxyhi, + boxxz, boxzlo, boxzhi, boxyz); + itemtxt += fmt::format("ITEM: ATOMS {}\n", columns); - headerSize = 0; - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: TIMESTEP\n"); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],BIGINT_FORMAT "\n",update->ntimestep); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: NUMBER OF ATOMS\n"); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],BIGINT_FORMAT "\n",ndump); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g %g\n",boxxlo,boxxhi,boxxy); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g %g\n",boxylo,boxyhi,boxxz); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g %g\n",boxzlo,boxzhi,boxyz); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: ATOMS %s\n",columns); - } - else { // write data + headerSize = itemtxt.size(); + headerBuffer = utils::strdup(itemtxt); + + } else { // write data if (me == 0) - MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,MPI_STATUS_IGNORE); + MPI_File_write_at(mpifh, mpifo, headerBuffer, headerSize, MPI_CHAR, MPI_STATUS_IGNORE); mpifo += headerSize; - free(headerBuffer); + delete[] headerBuffer; } } @@ -464,8 +459,7 @@ void DumpAtomMPIIO::header_item_triclinic(bigint ndump) void DumpAtomMPIIO::write_data(int n, double *mybuf) { - - (this->*write_choice)(n,mybuf); + (this->*write_choice)(n, mybuf); } /* ---------------------------------------------------------------------- */ @@ -478,22 +472,21 @@ void DumpAtomMPIIO::write_binary(int n, double *mybuf) bigint incPrefix = 0; bigint bigintNme = (bigint) nme; - MPI_Scan(&bigintNme,&incPrefix,1,MPI_LMP_BIGINT,MPI_SUM,world); - sumFileSize = (incPrefix*size_one*sizeof(double)) + (nprocs * sizeof(int)); - offsetFromHeader = ((incPrefix-bigintNme)*size_one*sizeof(double)) + (me * sizeof(int)); - } - else { - int byteBufSize = (n*sizeof(double)) + sizeof(int); + MPI_Scan(&bigintNme, &incPrefix, 1, MPI_LMP_BIGINT, MPI_SUM, world); + sumFileSize = (incPrefix * size_one * sizeof(double)) + (nprocs * sizeof(int)); + offsetFromHeader = ((incPrefix - bigintNme) * size_one * sizeof(double)) + (me * sizeof(int)); + } else { + int byteBufSize = (n * sizeof(double)) + sizeof(int); char *bufWithSize; - memory->create(bufWithSize,byteBufSize,"dump:bufWithSize"); - memcpy(bufWithSize,(char*)(&n),sizeof(int)); - memcpy(&((char*)bufWithSize)[sizeof(int)],mybuf,(n*sizeof(double))); - MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,bufWithSize,byteBufSize,MPI_BYTE,MPI_STATUS_IGNORE); + memory->create(bufWithSize, byteBufSize, "dump:bufWithSize"); + memcpy(bufWithSize, (char *) (&n), sizeof(int)); + memcpy(&((char *) bufWithSize)[sizeof(int)], mybuf, (n * sizeof(double))); + MPI_File_write_at_all(mpifh, mpifo + offsetFromHeader, bufWithSize, byteBufSize, MPI_BYTE, + MPI_STATUS_IGNORE); memory->destroy(bufWithSize); - if (flush_flag) - MPI_File_sync(mpifh); + if (flush_flag) MPI_File_sync(mpifh); } } @@ -506,23 +499,21 @@ void DumpAtomMPIIO::write_string(int n, double *mybuf) #if defined(_OPENMP) int nthreads = omp_get_max_threads(); if (nthreads > 1) - nsme = convert_string_omp(n,mybuf); + nsme = convert_string_omp(n, mybuf); else { - nsme = convert_string(n,mybuf); + nsme = convert_string(n, mybuf); } #else - nsme = convert_string(n,mybuf); + nsme = convert_string(n, mybuf); #endif bigint incPrefix = 0; bigint bigintNsme = (bigint) nsme; - MPI_Scan(&bigintNsme,&incPrefix,1,MPI_LMP_BIGINT,MPI_SUM,world); - sumFileSize = (incPrefix*sizeof(char)); - offsetFromHeader = ((incPrefix-bigintNsme)*sizeof(char)); - } - else { - MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,sbuf,nsme,MPI_CHAR,MPI_STATUS_IGNORE); - if (flush_flag) - MPI_File_sync(mpifh); + MPI_Scan(&bigintNsme, &incPrefix, 1, MPI_LMP_BIGINT, MPI_SUM, world); + sumFileSize = (incPrefix * sizeof(char)); + offsetFromHeader = ((incPrefix - bigintNsme) * sizeof(char)); + } else { + MPI_File_write_at_all(mpifh, mpifo + offsetFromHeader, sbuf, nsme, MPI_CHAR, MPI_STATUS_IGNORE); + if (flush_flag) MPI_File_sync(mpifh); } } @@ -531,9 +522,9 @@ void DumpAtomMPIIO::write_string(int n, double *mybuf) int DumpAtomMPIIO::convert_string(int n, double *mybuf) { if (image_flag == 0) - return convert_noimage(n,mybuf); + return convert_noimage(n, mybuf); else - return convert_image(n,mybuf); + return convert_image(n, mybuf); } /* ---------------------------------------------------------------------- */ @@ -543,9 +534,9 @@ int DumpAtomMPIIO::convert_string(int n, double *mybuf) int DumpAtomMPIIO::convert_string_omp(int n, double *mybuf) { if (image_flag == 0) - return convert_noimage_omp(n,mybuf); + return convert_noimage_omp(n, mybuf); else - return convert_image_omp(n,mybuf); + return convert_image_omp(n, mybuf); } /* ---------------------------------------------------------------------- @@ -562,55 +553,63 @@ int DumpAtomMPIIO::convert_image_omp(int n, double *mybuf) mpifhStringCount = 0; int nthreads = omp_get_max_threads(); - if (nthreads > n) { // call serial version - convert_string(n,mybuf); + if (nthreads > n) { // call serial version + convert_string(n, mybuf); - } - else { - memory->create(mpifhStringCountPerThread,nthreads,"dump:mpifhStringCountPerThread"); - mpifh_buffer_line_per_thread = (char **) malloc(nthreads*sizeof(char*)); - memory->create(bufOffset,nthreads,"dump:bufOffset"); - memory->create(bufRange,nthreads,"dump:bufRange"); - memory->create(bufLength,nthreads,"dump:bufLength"); + } else { + memory->create(mpifhStringCountPerThread, nthreads, "dump:mpifhStringCountPerThread"); + mpifh_buffer_line_per_thread = (char **) malloc(nthreads * sizeof(char *)); + memory->create(bufOffset, nthreads, "dump:bufOffset"); + memory->create(bufRange, nthreads, "dump:bufRange"); + memory->create(bufLength, nthreads, "dump:bufLength"); - int i=0; - for (i=0;i<(nthreads-1);i++) { + int i = 0; + for (i = 0; i < (nthreads - 1); i++) { mpifhStringCountPerThread[i] = 0; - bufOffset[i] = (int) (i*(int)(floor((double)n/(double)nthreads))*size_one); - bufRange[i] = (int)(floor((double)n/(double)nthreads)); + bufOffset[i] = (int) (i * (int) (floor((double) n / (double) nthreads)) * size_one); + bufRange[i] = (int) (floor((double) n / (double) nthreads)); bufLength[i] = DUMP_BUF_CHUNK_SIZE; mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; } mpifhStringCountPerThread[i] = 0; - bufOffset[i] = (int) (i*(int)(floor((double)n/(double)nthreads))*size_one); - bufRange[i] = n-(i*(int)(floor((double)n/(double)nthreads))); + bufOffset[i] = (int) (i * (int) (floor((double) n / (double) nthreads)) * size_one); + bufRange[i] = n - (i * (int) (floor((double) n / (double) nthreads))); bufLength[i] = DUMP_BUF_CHUNK_SIZE; mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; -#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, \ + mpifhStringCountPerThread, \ + mpifh_buffer_line_per_thread, mybuf) { int tid = omp_get_thread_num(); - int m=0; + int m = 0; for (int i = 0; i < bufRange[tid]; i++) { if ((bufLength[tid] - mpifhStringCountPerThread[tid]) < DUMP_BUF_INCREMENT_SIZE) { - mpifh_buffer_line_per_thread[tid] = (char *) realloc(mpifh_buffer_line_per_thread[tid],(mpifhStringCountPerThread[tid]+DUMP_BUF_CHUNK_SIZE) * sizeof(char)); - bufLength[tid] = (mpifhStringCountPerThread[tid]+DUMP_BUF_CHUNK_SIZE) * sizeof(char); + mpifh_buffer_line_per_thread[tid] = (char *) realloc( + mpifh_buffer_line_per_thread[tid], + (mpifhStringCountPerThread[tid] + DUMP_BUF_CHUNK_SIZE) * sizeof(char)); + bufLength[tid] = (mpifhStringCountPerThread[tid] + DUMP_BUF_CHUNK_SIZE) * sizeof(char); } - mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),format,static_cast (mybuf[bufOffset[tid]+m]),static_cast (mybuf[bufOffset[tid]+m+1]),mybuf[bufOffset[tid]+m+2],mybuf[bufOffset[tid]+m+3],mybuf[bufOffset[tid]+m+4],static_cast (mybuf[bufOffset[tid]+m+5]),static_cast (mybuf[bufOffset[tid]+m+6]),static_cast (mybuf[bufOffset[tid]+m+7])); + mpifhStringCountPerThread[tid] += + sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]), format, + static_cast(mybuf[bufOffset[tid] + m]), + static_cast(mybuf[bufOffset[tid] + m + 1]), mybuf[bufOffset[tid] + m + 2], + mybuf[bufOffset[tid] + m + 3], mybuf[bufOffset[tid] + m + 4], + static_cast(mybuf[bufOffset[tid] + m + 5]), + static_cast(mybuf[bufOffset[tid] + m + 6]), + static_cast(mybuf[bufOffset[tid] + m + 7])); m += size_one; } } #pragma omp barrier mpifhStringCount = 0; - for (i=0;idestroy(bufOffset); memory->destroy(bufRange); @@ -619,21 +618,19 @@ int DumpAtomMPIIO::convert_image_omp(int n, double *mybuf) if (mpifhStringCount > 0) { if (mpifhStringCount > maxsbuf) { if (mpifhStringCount > MAXSMALLINT) return -1; - maxsbuf = mpifhStringCount+1; - memory->grow(sbuf,maxsbuf,"dump:sbuf"); + maxsbuf = mpifhStringCount + 1; + memory->grow(sbuf, maxsbuf, "dump:sbuf"); } sbuf[0] = '\0'; } - - for (int i=0;idestroy(mpifhStringCountPerThread); free(mpifh_buffer_line_per_thread); - } return mpifhStringCount; } @@ -652,55 +649,60 @@ int DumpAtomMPIIO::convert_noimage_omp(int n, double *mybuf) mpifhStringCount = 0; int nthreads = omp_get_max_threads(); - if (nthreads > n) { // call serial version - convert_string(n,mybuf); + if (nthreads > n) { // call serial version + convert_string(n, mybuf); - } - else { - memory->create(mpifhStringCountPerThread,nthreads,"dump:mpifhStringCountPerThread"); - mpifh_buffer_line_per_thread = (char **) malloc(nthreads*sizeof(char*)); - memory->create(bufOffset,nthreads,"dump:bufOffset"); - memory->create(bufRange,nthreads,"dump:bufRange"); - memory->create(bufLength,nthreads,"dump:bufLength"); + } else { + memory->create(mpifhStringCountPerThread, nthreads, "dump:mpifhStringCountPerThread"); + mpifh_buffer_line_per_thread = (char **) malloc(nthreads * sizeof(char *)); + memory->create(bufOffset, nthreads, "dump:bufOffset"); + memory->create(bufRange, nthreads, "dump:bufRange"); + memory->create(bufLength, nthreads, "dump:bufLength"); - int i=0; - for (i=0;i<(nthreads-1);i++) { + int i = 0; + for (i = 0; i < (nthreads - 1); i++) { mpifhStringCountPerThread[i] = 0; - bufOffset[i] = (int) (i*(int)(floor((double)n/(double)nthreads))*size_one); - bufRange[i] = (int)(floor((double)n/(double)nthreads)); + bufOffset[i] = (int) (i * (int) (floor((double) n / (double) nthreads)) * size_one); + bufRange[i] = (int) (floor((double) n / (double) nthreads)); bufLength[i] = DUMP_BUF_CHUNK_SIZE; mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; } mpifhStringCountPerThread[i] = 0; - bufOffset[i] = (int) (i*(int)(floor((double)n/(double)nthreads))*size_one); - bufRange[i] = n-(i*(int)(floor((double)n/(double)nthreads))); + bufOffset[i] = (int) (i * (int) (floor((double) n / (double) nthreads)) * size_one); + bufRange[i] = n - (i * (int) (floor((double) n / (double) nthreads))); bufLength[i] = DUMP_BUF_CHUNK_SIZE; mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; -#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, \ + mpifhStringCountPerThread, \ + mpifh_buffer_line_per_thread, mybuf) { int tid = omp_get_thread_num(); - int m=0; + int m = 0; for (int i = 0; i < bufRange[tid]; i++) { if ((bufLength[tid] - mpifhStringCountPerThread[tid]) < DUMP_BUF_INCREMENT_SIZE) { - mpifh_buffer_line_per_thread[tid] = (char *) realloc(mpifh_buffer_line_per_thread[tid],(mpifhStringCountPerThread[tid]+DUMP_BUF_CHUNK_SIZE) * sizeof(char)); - bufLength[tid] = (mpifhStringCountPerThread[tid]+DUMP_BUF_CHUNK_SIZE) * sizeof(char); + mpifh_buffer_line_per_thread[tid] = (char *) realloc( + mpifh_buffer_line_per_thread[tid], + (mpifhStringCountPerThread[tid] + DUMP_BUF_CHUNK_SIZE) * sizeof(char)); + bufLength[tid] = (mpifhStringCountPerThread[tid] + DUMP_BUF_CHUNK_SIZE) * sizeof(char); } - mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),format,static_cast (mybuf[bufOffset[tid]+m]),static_cast (mybuf[bufOffset[tid]+m+1]),mybuf[bufOffset[tid]+m+2],mybuf[bufOffset[tid]+m+3],mybuf[bufOffset[tid]+m+4]); + mpifhStringCountPerThread[tid] += + sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]), format, + static_cast(mybuf[bufOffset[tid] + m]), + static_cast(mybuf[bufOffset[tid] + m + 1]), mybuf[bufOffset[tid] + m + 2], + mybuf[bufOffset[tid] + m + 3], mybuf[bufOffset[tid] + m + 4]); m += size_one; } } #pragma omp barrier mpifhStringCount = 0; - for (i=0;idestroy(bufOffset); memory->destroy(bufRange); @@ -709,21 +711,19 @@ int DumpAtomMPIIO::convert_noimage_omp(int n, double *mybuf) if (mpifhStringCount > 0) { if (mpifhStringCount > maxsbuf) { if (mpifhStringCount > MAXSMALLINT) return -1; - maxsbuf = mpifhStringCount+1; - memory->grow(sbuf,maxsbuf,"dump:sbuf"); + maxsbuf = mpifhStringCount + 1; + memory->grow(sbuf, maxsbuf, "dump:sbuf"); } sbuf[0] = '\0'; } - - for (int i=0;idestroy(mpifhStringCountPerThread); free(mpifh_buffer_line_per_thread); - } return mpifhStringCount; diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index cc9d06c646..ea19505ed2 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -16,20 +15,21 @@ Contributing author: Paul Coffman (IBM) ------------------------------------------------------------------------- */ -#include "omp_compat.h" #include "dump_custom_mpiio.h" -#include -#include #include "domain.h" -#include "input.h" -#include "variable.h" -#include "update.h" -#include "modify.h" -#include "fix.h" -#include "memory.h" #include "error.h" +#include "fix.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "update.h" +#include "variable.h" +#include +#include + +#include "omp_compat.h" #if defined(_OPENMP) #include #endif @@ -40,21 +40,20 @@ using namespace LAMMPS_NS; #define DUMP_BUF_CHUNK_SIZE 16384 #define DUMP_BUF_INCREMENT_SIZE 4096 -enum{ID,MOL,TYPE,ELEMENT,MASS, - X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI, - XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI, - IX,IY,IZ, - VX,VY,VZ,FX,FY,FZ, - Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER, - OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ, - TQX,TQY,TQZ,SPIN,ERADIUS,ERVEL,ERFORCE, - COMPUTE,FIX,VARIABLE}; -enum{LT,LE,GT,GE,EQ,NEQ}; - +// clang-format off +enum{ ID, MOL, TYPE, ELEMENT, MASS, + X, Y, Z, XS, YS, ZS, XSTRI, YSTRI, ZSTRI, XU, YU, ZU, XUTRI, YUTRI, ZUTRI, + XSU, YSU, ZSU, XSUTRI, YSUTRI, ZSUTRI, + IX, IY, IZ, VX, VY, VZ, FX, FY, FZ, + Q, MUX, MUY, MUZ, MU, RADIUS, DIAMETER, + OMEGAX, OMEGAY, OMEGAZ, ANGMOMX, ANGMOMY, ANGMOMZ, + TQX, TQY, TQZ, SPIN, ERADIUS, ERVEL, ERFORCE, + COMPUTE, FIX, VARIABLE }; +enum{ LT, LE, GT, GE, EQ, NEQ }; +// clang-format on /* ---------------------------------------------------------------------- */ -DumpCustomMPIIO::DumpCustomMPIIO(LAMMPS *lmp, int narg, char **arg) : - DumpCustom(lmp, narg, arg) {} +DumpCustomMPIIO::DumpCustomMPIIO(LAMMPS *lmp, int narg, char **arg) : DumpCustom(lmp, narg, arg) {} /* ---------------------------------------------------------------------- */ @@ -67,10 +66,10 @@ DumpCustomMPIIO::~DumpCustomMPIIO() void DumpCustomMPIIO::openfile() { - if (singlefile_opened) { // single file already opened, so just return after resetting filesize + if (singlefile_opened) { // single file already opened, so just return after resetting filesize mpifo = currentFileSize; - MPI_File_set_size(mpifh,mpifo+headerSize+sumFileSize); - currentFileSize = mpifo+headerSize+sumFileSize; + MPI_File_set_size(mpifh, mpifo + headerSize + sumFileSize); + currentFileSize = mpifo + headerSize + sumFileSize; return; } if (multifile == 0) singlefile_opened = 1; @@ -82,62 +81,56 @@ void DumpCustomMPIIO::openfile() if (multifile) { char *filestar = filecurrent; filecurrent = new char[strlen(filestar) + 16]; - char *ptr = strchr(filestar,'*'); + char *ptr = strchr(filestar, '*'); *ptr = '\0'; - if (padflag == 0) - sprintf(filecurrent,"%s" BIGINT_FORMAT "%s", - filestar,update->ntimestep,ptr+1); - else { - char bif[8],pad[16]; - strcpy(bif,BIGINT_FORMAT); - sprintf(pad,"%%s%%0%d%s%%s",padflag,&bif[1]); - sprintf(filecurrent,pad,filestar,update->ntimestep,ptr+1); + if (padflag == 0) { + sprintf(filecurrent, "%s" BIGINT_FORMAT "%s", filestar, update->ntimestep, ptr + 1); + } else { + char bif[8], pad[16]; + strcpy(bif, BIGINT_FORMAT); + sprintf(pad, "%%s%%0%d%s%%s", padflag, &bif[1]); + sprintf(filecurrent, pad, filestar, update->ntimestep, ptr + 1); } *ptr = '*'; if (maxfiles > 0) { if (numfiles < maxfiles) { - nameslist[numfiles] = new char[strlen(filecurrent)+1]; - strcpy(nameslist[numfiles],filecurrent); + nameslist[numfiles] = new char[strlen(filecurrent) + 1]; + strcpy(nameslist[numfiles], filecurrent); ++numfiles; } else { remove(nameslist[fileidx]); delete[] nameslist[fileidx]; - nameslist[fileidx] = new char[strlen(filecurrent)+1]; - strcpy(nameslist[fileidx],filecurrent); + nameslist[fileidx] = new char[strlen(filecurrent) + 1]; + strcpy(nameslist[fileidx], filecurrent); fileidx = (fileidx + 1) % maxfiles; } } } - if (append_flag) { // append open - int err = MPI_File_open( world, filecurrent, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY , MPI_INFO_NULL, &mpifh); - if (err != MPI_SUCCESS) { - char str[128]; - sprintf(str,"Cannot open dump file %s",filecurrent); - error->one(FLERR,str); - } + if (append_flag) { // append open + int err = MPI_File_open(world, filecurrent, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY, + MPI_INFO_NULL, &mpifh); + if (err != MPI_SUCCESS) + error->one(FLERR, "Cannot open dump file {}: {}", filecurrent, utils::getsyserror()); + int myrank; - MPI_Comm_rank(world,&myrank); - if (myrank == 0) - MPI_File_get_size(mpifh,&mpifo); + MPI_Comm_rank(world, &myrank); + if (myrank == 0) MPI_File_get_size(mpifh, &mpifo); MPI_Bcast(&mpifo, 1, MPI_LMP_BIGINT, 0, world); - MPI_File_set_size(mpifh,mpifo+headerSize+sumFileSize); - currentFileSize = mpifo+headerSize+sumFileSize; + MPI_File_set_size(mpifh, mpifo + headerSize + sumFileSize); + currentFileSize = mpifo + headerSize + sumFileSize; - } - else { // replace open + } else { // replace open + + int err = + MPI_File_open(world, filecurrent, MPI_MODE_CREATE | MPI_MODE_WRONLY, MPI_INFO_NULL, &mpifh); + if (err != MPI_SUCCESS) + error->one(FLERR, "Cannot open dump file {}: {}", filecurrent, utils::getsyserror()); - int err = MPI_File_open( world, filecurrent, MPI_MODE_CREATE | MPI_MODE_WRONLY , MPI_INFO_NULL, &mpifh); - if (err != MPI_SUCCESS) { - char str[128]; - sprintf(str,"Cannot open dump file %s",filecurrent); - error->one(FLERR,str); - } mpifo = 0; - MPI_File_set_size(mpifh,(MPI_Offset) (headerSize+sumFileSize)); - currentFileSize = (headerSize+sumFileSize); - + MPI_File_set_size(mpifh, (MPI_Offset)(headerSize + sumFileSize)); + currentFileSize = (headerSize + sumFileSize); } } @@ -172,10 +165,10 @@ void DumpCustomMPIIO::write() // nmax = max # of dump lines on any proc bigint bnme = nme; - MPI_Allreduce(&bnme,&ntotal,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&bnme, &ntotal, 1, MPI_LMP_BIGINT, MPI_SUM, world); int nmax; - MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world); + MPI_Allreduce(&nme, &nmax, 1, MPI_INT, MPI_MAX, world); // write timestep header // for multiproc, @@ -191,38 +184,40 @@ void DumpCustomMPIIO::write() if (nmax > maxbuf) { if ((bigint) nmax * size_one > MAXSMALLINT) - error->all(FLERR,"Too much per-proc info for dump"); + error->all(FLERR, "Too much per-proc info for dump"); maxbuf = nmax; memory->destroy(buf); - memory->create(buf,(maxbuf*size_one),"dump:buf"); + memory->create(buf, (maxbuf * size_one), "dump:buf"); } if (sort_flag && sortcol == 0 && nmax > maxids) { maxids = nmax; memory->destroy(ids); - memory->create(ids,maxids,"dump:ids"); + memory->create(ids, maxids, "dump:ids"); } - if (sort_flag && sortcol == 0) pack(ids); - else pack(nullptr); + if (sort_flag && sortcol == 0) + pack(ids); + else + pack(nullptr); if (sort_flag) sort(); // determine how much data needs to be written for setting the file size and prepocess it prior to writing performEstimate = 1; write_header(nheader); - write_data(nme,buf); - MPI_Bcast(&sumFileSize, 1, MPI_LMP_BIGINT, (nprocs-1), world); + write_data(nme, buf); + MPI_Bcast(&sumFileSize, 1, MPI_LMP_BIGINT, (nprocs - 1), world); openfile(); performEstimate = 0; - write_header(nheader); // mpifo now points to end of header info + write_header(nheader); // mpifo now points to end of header info // now actually write the data performEstimate = 0; - write_data(nme,buf); + write_data(nme, buf); - if (multifile) MPI_File_close(&mpifh); - if (multifile) delete [] filecurrent; + if (multifile) MPI_File_close(&mpifh); + if (multifile) delete[] filecurrent; } /* ---------------------------------------------------------------------- */ @@ -231,14 +226,16 @@ void DumpCustomMPIIO::init_style() { // format = copy of default or user-specified line format - delete [] format; + delete[] format; char *str; - if (format_line_user) str = format_line_user; - else str = format_default; + if (format_line_user) + str = format_line_user; + else + str = format_default; int n = strlen(str) + 1; format = new char[n]; - strcpy(format,str); + strcpy(format, str); // tokenize the format string and add space at end of each format element // if user-specified int/float format exists, use it instead @@ -247,29 +244,31 @@ void DumpCustomMPIIO::init_style() char *ptr; for (int i = 0; i < size_one; i++) { - if (i == 0) ptr = strtok(format," \0"); - else ptr = strtok(nullptr," \0"); - if (ptr == nullptr) error->all(FLERR,"Dump_modify format line is too short"); - delete [] vformat[i]; + if (i == 0) + ptr = strtok(format, " \0"); + else + ptr = strtok(nullptr, " \0"); + if (ptr == nullptr) error->all(FLERR, "Dump_modify format line is too short"); + delete[] vformat[i]; if (format_column_user[i]) { vformat[i] = new char[strlen(format_column_user[i]) + 2]; - strcpy(vformat[i],format_column_user[i]); + strcpy(vformat[i], format_column_user[i]); } else if (vtype[i] == Dump::INT && format_int_user) { vformat[i] = new char[strlen(format_int_user) + 2]; - strcpy(vformat[i],format_int_user); + strcpy(vformat[i], format_int_user); } else if (vtype[i] == Dump::DOUBLE && format_float_user) { vformat[i] = new char[strlen(format_float_user) + 2]; - strcpy(vformat[i],format_float_user); + strcpy(vformat[i], format_float_user); } else if (vtype[i] == Dump::BIGINT && format_bigint_user) { vformat[i] = new char[strlen(format_bigint_user) + 2]; - strcpy(vformat[i],format_bigint_user); + strcpy(vformat[i], format_bigint_user); } else { vformat[i] = new char[strlen(ptr) + 2]; - strcpy(vformat[i],ptr); + strcpy(vformat[i], ptr); } - vformat[i] = strcat(vformat[i]," "); + vformat[i] = strcat(vformat[i], " "); } // setup boundary string @@ -287,8 +286,10 @@ void DumpCustomMPIIO::init_style() else if (!binary && domain->triclinic == 1) header_choice = &DumpCustomMPIIO::header_item_triclinic; - if (binary) write_choice = &DumpCustomMPIIO::write_binary; - else write_choice = &DumpCustomMPIIO::write_string; + if (binary) + write_choice = &DumpCustomMPIIO::write_binary; + else + write_choice = &DumpCustomMPIIO::write_string; // find current ptr for each compute,fix,variable // check that fix frequency is acceptable @@ -296,24 +297,23 @@ void DumpCustomMPIIO::init_style() int icompute; for (int i = 0; i < ncompute; i++) { icompute = modify->find_compute(id_compute[i]); - if (icompute < 0) error->all(FLERR,"Could not find dump custom compute ID"); + if (icompute < 0) error->all(FLERR, "Could not find dump custom compute ID"); compute[i] = modify->compute[icompute]; } int ifix; for (int i = 0; i < nfix; i++) { ifix = modify->find_fix(id_fix[i]); - if (ifix < 0) error->all(FLERR,"Could not find dump custom fix ID"); + if (ifix < 0) error->all(FLERR, "Could not find dump custom fix ID"); fix[i] = modify->fix[ifix]; if (nevery % modify->fix[ifix]->peratom_freq) - error->all(FLERR,"Dump custom and fix not computed at compatible times"); + error->all(FLERR, "Dump custom and fix not computed at compatible times"); } int ivariable; for (int i = 0; i < nvariable; i++) { ivariable = input->variable->find(id_variable[i]); - if (ivariable < 0) - error->all(FLERR,"Could not find dump custom variable name"); + if (ivariable < 0) error->all(FLERR, "Could not find dump custom variable name"); variable[i] = ivariable; } @@ -321,8 +321,7 @@ void DumpCustomMPIIO::init_style() if (iregion >= 0) { iregion = domain->find_region(idregion); - if (iregion == -1) - error->all(FLERR,"Region ID for dump custom does not exist"); + if (iregion == -1) error->all(FLERR, "Region ID for dump custom does not exist"); } } @@ -339,48 +338,47 @@ void DumpCustomMPIIO::header_binary(bigint ndump) { if (performEstimate) { - headerBuffer = (char *) malloc((2*sizeof(bigint)) + (9*sizeof(int)) + (6*sizeof(double))); + headerBuffer = (char *) malloc((2 * sizeof(bigint)) + (9 * sizeof(int)) + (6 * sizeof(double))); headerSize = 0; - memcpy(&((char*)headerBuffer)[headerSize],&update->ntimestep,sizeof(bigint)); + memcpy(headerBuffer + headerSize, &update->ntimestep, sizeof(bigint)); headerSize += sizeof(bigint); - memcpy(&((char*)headerBuffer)[headerSize],&ndump,sizeof(bigint)); + memcpy(headerBuffer + headerSize, &ndump, sizeof(bigint)); headerSize += sizeof(bigint); - memcpy(&((char*)headerBuffer)[headerSize],&domain->triclinic,sizeof(int)); + memcpy(headerBuffer + headerSize, &domain->triclinic, sizeof(int)); headerSize += sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&domain->boundary[0][0],6*sizeof(int)); - headerSize += 6*sizeof(int); + memcpy(headerBuffer + headerSize, &domain->boundary[0][0], 6 * sizeof(int)); + headerSize += 6 * sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&boxxlo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxlo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxxhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxylo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxylo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxyhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxyhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxzlo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxzlo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxzhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxzhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&size_one,sizeof(int)); + memcpy(headerBuffer + headerSize, &size_one, sizeof(int)); headerSize += sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&nprocs,sizeof(int)); + memcpy(headerBuffer + headerSize, &nprocs, sizeof(int)); headerSize += sizeof(int); - } - else { // write data + } else { // write data if (me == 0) - MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,MPI_STATUS_IGNORE); + MPI_File_write_at(mpifh, mpifo, headerBuffer, headerSize, MPI_BYTE, MPI_STATUS_IGNORE); mpifo += headerSize; free(headerBuffer); } @@ -392,59 +390,58 @@ void DumpCustomMPIIO::header_binary_triclinic(bigint ndump) { if (performEstimate) { - headerBuffer = (char *) malloc((2*sizeof(bigint)) + (9*sizeof(int)) + (6*sizeof(double))); + headerBuffer = (char *) malloc((2 * sizeof(bigint)) + (9 * sizeof(int)) + (9 * sizeof(double))); headerSize = 0; - memcpy(&((char*)headerBuffer)[headerSize],&update->ntimestep,sizeof(bigint)); + memcpy(headerBuffer + headerSize, &update->ntimestep, sizeof(bigint)); headerSize += sizeof(bigint); - memcpy(&((char*)headerBuffer)[headerSize],&ndump,sizeof(bigint)); + memcpy(headerBuffer + headerSize, &ndump, sizeof(bigint)); headerSize += sizeof(bigint); - memcpy(&((char*)headerBuffer)[headerSize],&domain->triclinic,sizeof(int)); + memcpy(headerBuffer + headerSize, &domain->triclinic, sizeof(int)); headerSize += sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&domain->boundary[0][0],6*sizeof(int)); - headerSize += 6*sizeof(int); + memcpy(headerBuffer + headerSize, &domain->boundary[0][0], 6 * sizeof(int)); + headerSize += 6 * sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&boxxlo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxlo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxxhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxylo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxylo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxyhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxyhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxzlo,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxzlo, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxzhi,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxzhi, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxxy,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxy, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxxz,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxxz, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&boxyz,sizeof(double)); + memcpy(headerBuffer + headerSize, &boxyz, sizeof(double)); headerSize += sizeof(double); - memcpy(&((char*)headerBuffer)[headerSize],&size_one,sizeof(int)); + memcpy(headerBuffer + headerSize, &size_one, sizeof(int)); headerSize += sizeof(int); - memcpy(&((char*)headerBuffer)[headerSize],&nprocs,sizeof(int)); + memcpy(headerBuffer + headerSize, &nprocs, sizeof(int)); headerSize += sizeof(int); - } - else { // write data + } else { // write data if (me == 0) - MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_BYTE,MPI_STATUS_IGNORE); + MPI_File_write_at(mpifh, mpifo, headerBuffer, headerSize, MPI_BYTE, MPI_STATUS_IGNORE); mpifo += headerSize; free(headerBuffer); } @@ -456,25 +453,21 @@ void DumpCustomMPIIO::header_item(bigint ndump) { if (performEstimate) { - headerBuffer = (char *) malloc(MAX_TEXT_HEADER_SIZE); + auto itemtxt = fmt::format("ITEM: TIMESTEP\n{}\n", update->ntimestep); + itemtxt += fmt::format("ITEM: NUMBER OF ATOMS\n{}\n", ndump); + itemtxt += fmt::format("ITEM: BOX BOUNDS {}\n", boundstr); + itemtxt += fmt::format("{} {}\n{} {}\n{} {}\n", boxxlo, boxxhi, boxylo, boxyhi, boxzlo, boxzhi); + itemtxt += fmt::format("ITEM: ATOMS {}\n", columns); - headerSize = 0; - headerSize += sprintf(((char*)&((char*)headerBuffer)[headerSize]),"ITEM: TIMESTEP\n"); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],BIGINT_FORMAT "\n",update->ntimestep); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: NUMBER OF ATOMS\n"); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],BIGINT_FORMAT "\n",ndump); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: BOX BOUNDS %s\n",boundstr); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g\n",boxxlo,boxxhi); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g\n",boxylo,boxyhi); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g\n",boxzlo,boxzhi); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: ATOMS %s\n",columns); - } - else { // write data + headerSize = itemtxt.size(); + headerBuffer = utils::strdup(itemtxt); + + } else { // write data if (me == 0) - MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,MPI_STATUS_IGNORE); + MPI_File_write_at(mpifh, mpifo, headerBuffer, headerSize, MPI_CHAR, MPI_STATUS_IGNORE); mpifo += headerSize; - free(headerBuffer); + delete[] headerBuffer; } } @@ -484,25 +477,22 @@ void DumpCustomMPIIO::header_item_triclinic(bigint ndump) { if (performEstimate) { - headerBuffer = (char *) malloc(MAX_TEXT_HEADER_SIZE); + auto itemtxt = fmt::format("ITEM: TIMESTEP\n{}\n", update->ntimestep); + itemtxt += fmt::format("ITEM: NUMBER OF ATOMS\n{}\n", ndump); + itemtxt += fmt::format("ITEM: BOX BOUNDS xy xz yz {}\n", boundstr); + itemtxt += fmt::format("{} {} {}\n{} {} {}\n{} {} {}\n", boxxlo, boxxhi, boxxy, boxylo, boxyhi, + boxxz, boxzlo, boxzhi, boxyz); + itemtxt += fmt::format("ITEM: ATOMS {}\n", columns); - headerSize = 0; - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: TIMESTEP\n"); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],BIGINT_FORMAT "\n",update->ntimestep); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: NUMBER OF ATOMS\n"); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],BIGINT_FORMAT "\n",ndump); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g %g\n",boxxlo,boxxhi,boxxy); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g %g\n",boxylo,boxyhi,boxxz); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"%g %g %g\n",boxzlo,boxzhi,boxyz); - headerSize += sprintf(&((char*)headerBuffer)[headerSize],"ITEM: ATOMS %s\n",columns); - } - else { // write data + headerSize = itemtxt.size(); + headerBuffer = utils::strdup(itemtxt); + + } else { // write data if (me == 0) - MPI_File_write_at(mpifh,mpifo,headerBuffer,headerSize,MPI_CHAR,MPI_STATUS_IGNORE); + MPI_File_write_at(mpifh, mpifo, headerBuffer, headerSize, MPI_CHAR, MPI_STATUS_IGNORE); mpifo += headerSize; - free(headerBuffer); + delete[] headerBuffer; } } @@ -510,7 +500,7 @@ void DumpCustomMPIIO::header_item_triclinic(bigint ndump) void DumpCustomMPIIO::write_data(int n, double *mybuf) { - (this->*write_choice)(n,mybuf); + (this->*write_choice)(n, mybuf); } /* ---------------------------------------------------------------------- */ @@ -523,22 +513,21 @@ void DumpCustomMPIIO::write_binary(int n, double *mybuf) bigint incPrefix = 0; bigint bigintNme = (bigint) nme; - MPI_Scan(&bigintNme,&incPrefix,1,MPI_LMP_BIGINT,MPI_SUM,world); - sumFileSize = (incPrefix*size_one*sizeof(double)) + (nprocs * sizeof(int)); - offsetFromHeader = ((incPrefix-bigintNme)*size_one*sizeof(double)) + (me * sizeof(int)); - } - else { - int byteBufSize = (n*sizeof(double)) + sizeof(int); + MPI_Scan(&bigintNme, &incPrefix, 1, MPI_LMP_BIGINT, MPI_SUM, world); + sumFileSize = (incPrefix * size_one * sizeof(double)) + (nprocs * sizeof(int)); + offsetFromHeader = ((incPrefix - bigintNme) * size_one * sizeof(double)) + (me * sizeof(int)); + } else { + int byteBufSize = (n * sizeof(double)) + sizeof(int); char *bufWithSize; - memory->create(bufWithSize,byteBufSize,"dump:bufWithSize"); - memcpy(bufWithSize,(char*)(&n),sizeof(int)); - memcpy(&((char*)bufWithSize)[sizeof(int)],mybuf,(n*sizeof(double))); - MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,bufWithSize,byteBufSize,MPI_BYTE,MPI_STATUS_IGNORE); + memory->create(bufWithSize, byteBufSize, "dump:bufWithSize"); + memcpy(bufWithSize, (char *) (&n), sizeof(int)); + memcpy(&((char *) bufWithSize)[sizeof(int)], mybuf, (n * sizeof(double))); + MPI_File_write_at_all(mpifh, mpifo + offsetFromHeader, bufWithSize, byteBufSize, MPI_BYTE, + MPI_STATUS_IGNORE); memory->destroy(bufWithSize); - if (flush_flag) - MPI_File_sync(mpifh); + if (flush_flag) MPI_File_sync(mpifh); } } @@ -551,23 +540,20 @@ void DumpCustomMPIIO::write_string(int n, double *mybuf) #if defined(_OPENMP) int nthreads = omp_get_max_threads(); if ((nthreads > 1) && !(lmp->kokkos)) - nsme = convert_string_omp(n,mybuf); // not (yet) compatible with Kokkos + nsme = convert_string_omp(n, mybuf); // not (yet) compatible with Kokkos else - nsme = convert_string(n,mybuf); + nsme = convert_string(n, mybuf); #else - - nsme = convert_string(n,mybuf); + nsme = convert_string(n, mybuf); #endif bigint incPrefix = 0; bigint bigintNsme = (bigint) nsme; - MPI_Scan(&bigintNsme,&incPrefix,1,MPI_LMP_BIGINT,MPI_SUM,world); - sumFileSize = (incPrefix*sizeof(char)); - offsetFromHeader = ((incPrefix-bigintNsme)*sizeof(char)); - } - else { - MPI_File_write_at_all(mpifh,mpifo+offsetFromHeader,sbuf,nsme,MPI_CHAR,MPI_STATUS_IGNORE); - if (flush_flag) - MPI_File_sync(mpifh); + MPI_Scan(&bigintNsme, &incPrefix, 1, MPI_LMP_BIGINT, MPI_SUM, world); + sumFileSize = (incPrefix * sizeof(char)); + offsetFromHeader = ((incPrefix - bigintNsme) * sizeof(char)); + } else { + MPI_File_write_at_all(mpifh, mpifo + offsetFromHeader, sbuf, nsme, MPI_CHAR, MPI_STATUS_IGNORE); + if (flush_flag) MPI_File_sync(mpifh); } } @@ -587,64 +573,71 @@ int DumpCustomMPIIO::convert_string_omp(int n, double *mybuf) mpifhStringCount = 0; int nthreads = omp_get_max_threads(); - if (nthreads > n) { // call serial version - convert_string(n,mybuf); + if (nthreads > n) { // call serial version + convert_string(n, mybuf); - } - else { - memory->create(mpifhStringCountPerThread,nthreads,"dump:mpifhStringCountPerThread"); - mpifh_buffer_line_per_thread = (char **) malloc(nthreads*sizeof(char*)); - memory->create(bufOffset,nthreads,"dump:bufOffset"); - memory->create(bufRange,nthreads,"dump:bufRange"); - memory->create(bufLength,nthreads,"dump:bufLength"); + } else { + memory->create(mpifhStringCountPerThread, nthreads, "dump:mpifhStringCountPerThread"); + mpifh_buffer_line_per_thread = (char **) malloc(nthreads * sizeof(char *)); + memory->create(bufOffset, nthreads, "dump:bufOffset"); + memory->create(bufRange, nthreads, "dump:bufRange"); + memory->create(bufLength, nthreads, "dump:bufLength"); - int i=0; - for (i=0;i<(nthreads-1);i++) { + int i = 0; + for (i = 0; i < (nthreads - 1); i++) { mpifhStringCountPerThread[i] = 0; - bufOffset[i] = (int) (i*(int)(floor((double)n/(double)nthreads))*size_one); - bufRange[i] = (int)(floor((double)n/(double)nthreads)); + bufOffset[i] = (int) (i * (int) (floor((double) n / (double) nthreads)) * size_one); + bufRange[i] = (int) (floor((double) n / (double) nthreads)); bufLength[i] = DUMP_BUF_CHUNK_SIZE; mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; } mpifhStringCountPerThread[i] = 0; - bufOffset[i] = (int) (i*(int)(floor((double)n/(double)nthreads))*size_one); - bufRange[i] = n-(i*(int)(floor((double)n/(double)nthreads))); + bufOffset[i] = (int) (i * (int) (floor((double) n / (double) nthreads)) * size_one); + bufRange[i] = n - (i * (int) (floor((double) n / (double) nthreads))); bufLength[i] = DUMP_BUF_CHUNK_SIZE; mpifh_buffer_line_per_thread[i] = (char *) malloc(DUMP_BUF_CHUNK_SIZE * sizeof(char)); mpifh_buffer_line_per_thread[i][0] = '\0'; -#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, mpifhStringCountPerThread, mpifh_buffer_line_per_thread, mybuf) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(bufOffset, bufRange, bufLength, \ + mpifhStringCountPerThread, \ + mpifh_buffer_line_per_thread, mybuf) { int tid = omp_get_thread_num(); - int m=0; + int m = 0; for (int i = 0; i < bufRange[tid]; i++) { if ((bufLength[tid] - mpifhStringCountPerThread[tid]) < DUMP_BUF_INCREMENT_SIZE) { - mpifh_buffer_line_per_thread[tid] = (char *) realloc(mpifh_buffer_line_per_thread[tid],(mpifhStringCountPerThread[tid]+DUMP_BUF_CHUNK_SIZE) * sizeof(char)); - bufLength[tid] = (mpifhStringCountPerThread[tid]+DUMP_BUF_CHUNK_SIZE) * sizeof(char); + mpifh_buffer_line_per_thread[tid] = (char *) realloc( + mpifh_buffer_line_per_thread[tid], + (mpifhStringCountPerThread[tid] + DUMP_BUF_CHUNK_SIZE) * sizeof(char)); + bufLength[tid] = (mpifhStringCountPerThread[tid] + DUMP_BUF_CHUNK_SIZE) * sizeof(char); } for (int j = 0; j < size_one; j++) { if (vtype[j] == Dump::INT) - mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],static_cast (mybuf[bufOffset[tid]+m])); + mpifhStringCountPerThread[tid] += + sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]), + vformat[j], static_cast(mybuf[bufOffset[tid] + m])); else if (vtype[j] == Dump::DOUBLE) - mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],mybuf[bufOffset[tid]+m]); + mpifhStringCountPerThread[tid] += + sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]), + vformat[j], mybuf[bufOffset[tid] + m]); else if (vtype[j] == Dump::STRING) - mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],typenames[(int) mybuf[bufOffset[tid]+m]]); - m ++; + mpifhStringCountPerThread[tid] += + sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]), + vformat[j], typenames[(int) mybuf[bufOffset[tid] + m]]); + m++; } - mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),"\n"); - + mpifhStringCountPerThread[tid] += + sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]), "\n"); } } #pragma omp barrier mpifhStringCount = 0; - for (i=0;idestroy(bufOffset); memory->destroy(bufRange); @@ -653,21 +646,19 @@ int DumpCustomMPIIO::convert_string_omp(int n, double *mybuf) if (mpifhStringCount > 0) { if (mpifhStringCount > maxsbuf) { if (mpifhStringCount > MAXSMALLINT) return -1; - maxsbuf = mpifhStringCount+1; - memory->grow(sbuf,maxsbuf,"dump:sbuf"); + maxsbuf = mpifhStringCount + 1; + memory->grow(sbuf, maxsbuf, "dump:sbuf"); } sbuf[0] = '\0'; } - - for (int i=0;idestroy(mpifhStringCountPerThread); free(mpifh_buffer_line_per_thread); - } return mpifhStringCount; From c311574fe64ea3123ff0082a7b9a149f34a5b69f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 May 2021 23:50:38 -0400 Subject: [PATCH 076/125] add missing fix entry --- doc/src/fix.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 41c9732c62..d54594d5af 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -244,6 +244,7 @@ accelerated styles exist. * :doc:`lb/viscous ` - * :doc:`lineforce ` - constrain atoms to move in a line * :doc:`manifoldforce ` - restrain atoms to a manifold during minimization +* :doc:`mdi/engine ` - connect LAMMPS to external programs via the MolSSI Driver Interface (MDI) * :doc:`meso/move ` - move mesoscopic SPH/SDPD particles in a prescribed fashion * :doc:`momentum ` - zero the linear and/or angular momentum of a group of atoms * :doc:`momentum/chunk ` - zero the linear and/or angular momentum of a chunk of atoms From 9f4cca4981358b8ac21afff4dec0d3d0eefac46f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 May 2021 23:50:51 -0400 Subject: [PATCH 077/125] correct index entries --- doc/src/fix_mdi_engine.rst | 2 +- doc/src/mdi_engine.rst | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_mdi_engine.rst b/doc/src/fix_mdi_engine.rst index a2f25780f5..76506f3e19 100644 --- a/doc/src/fix_mdi_engine.rst +++ b/doc/src/fix_mdi_engine.rst @@ -1,4 +1,4 @@ -.. index:: fix move +.. index:: fix mdi/engine fix mdi/engine command ====================== diff --git a/doc/src/mdi_engine.rst b/doc/src/mdi_engine.rst index 927a518f4e..b39999606d 100644 --- a/doc/src/mdi_engine.rst +++ b/doc/src/mdi_engine.rst @@ -1,4 +1,4 @@ -.. index:: mdi_engine +.. index:: mdi/engine mdi_engine command ================== From 59cc481108894df5a2f3e144847ed172d6ba2c63 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 May 2021 23:51:33 -0400 Subject: [PATCH 078/125] change config entry for post 3.5 sphinx versions and enable permalinks --- doc/utils/sphinx-config/conf.py.in | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index 17cb3c2395..baf472b9f9 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -241,7 +241,7 @@ html_show_sourcelink = False # Output file base name for HTML help builder. htmlhelp_basename = 'LAMMPSdoc' -html_add_permalinks = '' +html_permalinks = True if 'epub' in sys.argv: html_math_renderer = 'imgmath' From 492d82904f36ba4b767aaf3301e0ddbc88282d23 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 May 2021 23:51:43 -0400 Subject: [PATCH 079/125] add false positives --- doc/utils/sphinx-config/false_positives.txt | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 7bbafaeafb..6133729b8a 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2850,6 +2850,8 @@ Runge runtime Rutuparna rx +rxnave +rxnsum ry rz Ryckaert From 7d40eb3cac62a047012a40a597eb914fce8afe5c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 May 2021 00:26:19 -0400 Subject: [PATCH 080/125] fix issue with commands docs not being kept separate from programmer guide --- doc/src/Manual.rst | 13 +++++++++---- doc/utils/sphinx-config/_static/css/lammps.css | 4 ++++ 2 files changed, 13 insertions(+), 4 deletions(-) diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 9198f545bc..4c7e5fa8f5 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -89,10 +89,15 @@ Programmer Guide Modify Developer +***************** +Command Reference +***************** + +.. _command_reference: .. toctree:: - :caption: Index - :name: index - :hidden: + :name: reference + :maxdepth: 1 + :caption: Command Reference commands_list fixes @@ -118,7 +123,7 @@ Indices and tables .. admonition:: Web Browser Compatibility The HTML version of the manual makes use of advanced features present - int "modern" web browsers. This can lead to incompatibilities with older + in "modern" web browsers. This can lead to incompatibilities with older web browsers (released more than 4 years ago) and specific vendor browsers (e.g. Internet Explorer on Windows; Microsoft Edge works well though) where parts of the pages are not rendered as expected (e.g. the layout is diff --git a/doc/utils/sphinx-config/_static/css/lammps.css b/doc/utils/sphinx-config/_static/css/lammps.css index b69405365a..900054eeeb 100644 --- a/doc/utils/sphinx-config/_static/css/lammps.css +++ b/doc/utils/sphinx-config/_static/css/lammps.css @@ -35,6 +35,10 @@ hr { display: none; } +#command-reference.section h2 { + display: none; +} + .ui.tabular.menu .item { padding-right: 1em; padding-left: 1em; From 8062323b935a75d368774d40aa26a4586de396c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 May 2021 10:19:01 -0400 Subject: [PATCH 081/125] update presets to reflect recently added packages --- cmake/presets/all_off.cmake | 14 +++++++------- cmake/presets/all_on.cmake | 14 +++++++------- cmake/presets/download.cmake | 8 +++++--- cmake/presets/mingw-cross.cmake | 2 +- cmake/presets/nolib.cmake | 2 +- 5 files changed, 21 insertions(+), 19 deletions(-) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index 9be6cfe54b..7c0d1baeb7 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -5,13 +5,13 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MESSAGE MISC MLIAP MOLECULE MPIIO MSCG OPT PERI PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI - USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS - USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-INTEL - USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD USER-MESONT USER-MGPT - USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP USER-PACE USER-PHONON - USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP USER-REACTION USER-REAXC - USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF - USER-VTK USER-YAFF) + USER-ADIOS USER-ATC USER-AWPMD USER-BROWNIAN USER-BOCS USER-CGDNA USER-CGSDK + USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD + USER-INTEL USER-LB USER-MANIFOLD USER-MDI USER-MEAMC USER-MESODPD USER-MESONT + USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP USER-PACE + USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP USER-REACTION + USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY + USER-UEF USER-VTK USER-YAFF) foreach(PKG ${ALL_PACKAGES}) set(PKG_${PKG} OFF CACHE BOOL "" FORCE) diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 411fb09d6b..5647c61833 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -7,13 +7,13 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MESSAGE MISC MLIAP MOLECULE MPIIO MSCG OPT PERI PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI - USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS - USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-INTEL - USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD USER-MESONT USER-MGPT - USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP USER-PACE USER-PHONON - USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP USER-REACTION USER-REAXC - USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF - USER-VTK USER-YAFF) + USER-ADIOS USER-ATC USER-AWPMD USER-BROWNIAN USER-BOCS USER-CGDNA USER-CGSDK + USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD + USER-INTEL USER-LB USER-MANIFOLD USER-MDI USER-MEAMC USER-MESODPD USER-MESONT + USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP USER-PACE + USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP USER-REACTION + USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY + USER-UEF USER-VTK USER-YAFF) foreach(PKG ${ALL_PACKAGES}) set(PKG_${PKG} ON CACHE BOOL "" FORCE) diff --git a/cmake/presets/download.cmake b/cmake/presets/download.cmake index 84629ce785..ebab6ab658 100644 --- a/cmake/presets/download.cmake +++ b/cmake/presets/download.cmake @@ -1,7 +1,7 @@ -# preset that turns on packages with automatic downloads of sources of potentials -# compilation of libraries like Plumed or ScaFaCoS can take a considerable amount of time. +# Preset that turns on packages with automatic downloads of sources or potentials. +# Compilation of libraries like Plumed or ScaFaCoS can take a considerable amount of time. -set(ALL_PACKAGES KIM LATTE MSCG VORONOI USER-PLUMED USER-SCAFACOS USER-SMD USER-MESONT) +set(ALL_PACKAGES KIM LATTE MSCG VORONOI USER-PLUMED USER-SCAFACOS USER-SMD USER-MESONT USER-MDI USER-PACE) foreach(PKG ${ALL_PACKAGES}) set(PKG_${PKG} ON CACHE BOOL "" FORCE) @@ -9,9 +9,11 @@ endforeach() set(DOWNLOAD_KIM ON CACHE BOOL "" FORCE) set(DOWNLOAD_LATTE ON CACHE BOOL "" FORCE) +set(DOWNLOAD_MDI ON CACHE BOOL "" FORCE) set(DOWNLOAD_MSCG ON CACHE BOOL "" FORCE) set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE) set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE) +set(DOWNLOAD_PACE ON CACHE BOOL "" FORCE) set(DOWNLOAD_PLUMED ON CACHE BOOL "" FORCE) set(DOWNLOAD_SCAFACOS ON CACHE BOOL "" FORCE) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index 32b17d43c2..eb5179dcc7 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -1,7 +1,7 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU GRANULAR KSPACE LATTE MANYBODY MC MISC MLIAP MOLECULE OPT PERI POEMS QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI - USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK + USER-ATC USER-AWPMD USER-BOCS USER-BROWNIAN USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-INTEL USER-MANIFOLD USER-MEAMC USER-MESODPD USER-MESONT USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE USER-OMP diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake index c9abb00a15..17d6e09df3 100644 --- a/cmake/presets/nolib.cmake +++ b/cmake/presets/nolib.cmake @@ -4,7 +4,7 @@ set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MESSAGE MPIIO MSCG PYTHON VORONOI USER-ADIOS USER-ATC USER-AWPMD USER-H5MD USER-LB USER-MOLFILE USER-MESONT - USER-NETCDF USER-PACE USER-PLUMED USER-QMMM USER-QUIP USER-SCAFACOS + USER-MDI USER-NETCDF USER-PACE USER-PLUMED USER-QMMM USER-QUIP USER-SCAFACOS USER-SMD USER-VTK) foreach(PKG ${PACKAGES_WITH_LIB}) From e04f4dde174521150d1ead5cd6b09753a1d0bc1b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 May 2021 16:39:59 -0400 Subject: [PATCH 082/125] work around use of non-standard M_PI define in PACE external library --- cmake/Modules/Packages/USER-PACE.cmake | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/USER-PACE.cmake b/cmake/Modules/Packages/USER-PACE.cmake index 2d88d3a313..ccc7423355 100644 --- a/cmake/Modules/Packages/USER-PACE.cmake +++ b/cmake/Modules/Packages/USER-PACE.cmake @@ -14,13 +14,12 @@ execute_process( WORKING_DIRECTORY ${CMAKE_BINARY_DIR} ) - file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${CMAKE_BINARY_DIR}/lammps-user-pace-*/USER-PACE) file(GLOB PACE_EVALUATOR_SOURCES ${CMAKE_BINARY_DIR}/lammps-user-pace-*/USER-PACE/*.cpp) list(FILTER PACE_EVALUATOR_SOURCES EXCLUDE REGEX pair_pace.cpp) add_library(pace STATIC ${PACE_EVALUATOR_SOURCES}) -set_target_properties(pace PROPERTIES OUTPUT_NAME lammps_pace${LAMMPS_MACHINE}) +set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE}) target_include_directories(pace PUBLIC ${PACE_EVALUATOR_INCLUDE_DIR}) target_link_libraries(lammps PRIVATE pace) From 343fe6392b29edf5a4e8e8c95b4f294273771d08 Mon Sep 17 00:00:00 2001 From: strlnkv <51049363+strlnkv@users.noreply.github.com> Date: Sat, 15 May 2021 23:54:42 +0300 Subject: [PATCH 083/125] wall/region Morse potential derivative correction The 1/r part due to dr/dx is added further in post_force(). --- src/fix_wall_region.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index d521e8e216..869a632b89 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -397,7 +397,7 @@ void FixWallRegion::morse(double r) { double dr = r - sigma; double dexp = exp(-alpha * dr); - fwall = coeff1 * (dexp*dexp - dexp) / r; + fwall = coeff1 * (dexp*dexp - dexp); eng = epsilon * (dexp*dexp - 2.0*dexp) - offset; } From 7a8cd4694a5a15511b320cb1ba7928383b8109dc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 May 2021 18:12:03 -0400 Subject: [PATCH 084/125] document -mdi flag in help message --- src/lammps.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/lammps.cpp b/src/lammps.cpp index ea83dccad1..9e340477f4 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1142,6 +1142,7 @@ void _noopt LAMMPS::help() "-in none/filename : read input from file or stdin (default) (-i)\n" "-kokkos on/off ... : turn KOKKOS mode on or off (-k)\n" "-log none/filename : where to send log output (-l)\n" + "-mdi '' : pass flags to the MolSSI Driver Interface\n" "-mpicolor color : which exe in a multi-exe mpirun cmd (-m)\n" "-cite : select citation reminder style (-c)\n" "-nocite : disable citation reminder (-nc)\n" From d8d1f398cdf6dc325483815ce5dbbdeafebd9e1f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 May 2021 18:12:16 -0400 Subject: [PATCH 085/125] fix formatting issues --- doc/src/Howto_mdi.rst | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index a0a1cd0286..7cfcd01a50 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -1,7 +1,7 @@ Using LAMMPS with the MDI library for code coupling =================================================== -..note:: +.. note:: This Howto doc page will eventually replace the :doc:`Howto client/server ` doc page. @@ -65,8 +65,8 @@ how the 2 codes are launched to communicate by MPI: .. code-block:: bash -% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method MPI" \ - -in in.aimd : -np 16 pw.x -in qe.in -mdi "-role ENGINE -name e -method MPI" + % mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method MPI" \ + -in in.aimd : -np 16 pw.x -in qe.in -mdi "-role ENGINE -name e -method MPI" In this case LAMMPS runs on 2 processors (MPI tasks), ``pw.x`` runs on 16 processors. @@ -75,8 +75,8 @@ Here is how the 2 codes are launched to communicate by sockets: .. code-block:: bash -% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method TCP -port 8021" -in in.aimd -% mpirun -np 16 pw.x -in qe.in -mdi "-role ENGINE -name e -method TCP -port 8021 -hostname localhost" + % mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method TCP -port 8021" -in in.aimd + % mpirun -np 16 pw.x -in qe.in -mdi "-role ENGINE -name e -method TCP -port 8021 -hostname localhost" These commands could be issued in different windows on a desktop machine. Or in the same window, if the first command is ended with @@ -99,7 +99,7 @@ Examples scripts for using LAMMPS as an MDI engine are in the examples/mdi directory. See the README file in that directory for instructions on how to run the examples. -..note:: +.. note:: Work is underway to add commands that allow LAMMPS to be used as an MDI driver, e.g. for the AIMD example discussed above. Example @@ -109,7 +109,7 @@ instructions on how to run the examples. If LAMMPS is used as a stand-alone engine it should set up the system it will be modeling in its input script, then invoke the :doc:`mdi/engine ` command. This will put LAMMPS into -engine mode where it waits for messages and data from the driver. +"engine mode" where it waits for messages and data from the driver. When the driver sends an "EXIT" command, LAMMPS will exit engine mode and the input script will continue. From 017643cfa86fa89fd8c291606b6b2ce1551bea3d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 May 2021 21:41:45 -0400 Subject: [PATCH 086/125] address various issues in USER-MDI.cmake for downloaded MDI library --- cmake/Modules/Packages/USER-MDI.cmake | 103 +++++++++++++++++++------- 1 file changed, 77 insertions(+), 26 deletions(-) diff --git a/cmake/Modules/Packages/USER-MDI.cmake b/cmake/Modules/Packages/USER-MDI.cmake index 75fe0d2bca..9350a6305a 100644 --- a/cmake/Modules/Packages/USER-MDI.cmake +++ b/cmake/Modules/Packages/USER-MDI.cmake @@ -12,37 +12,88 @@ if(DOWNLOAD_MDI) set(MDI_MD5 "ddfa46d6ee15b4e59cfd527ec7212184" CACHE STRING "MD5 checksum for MDI tarball") mark_as_advanced(MDI_URL) mark_as_advanced(MDI_MD5) + enable_language(C) - set(LAMMPS_LIB_MDI_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mdi) + # only ON/OFF are allowed for "mpi" flag when building MDI library + # so translate boolean value of BUILD_MPI + # always disable MPI when cross-compiling to Windows. + if((BUILD_MPI) AND NOT((CMAKE_SYSTEM_NAME STREQUAL Windows) AND CMAKE_CROSSCOMPILING)) + set(MDI_USE_MPI ON) + else() + set(MDI_USE_MPI OFF) + endif() + # detect if we have python development support and thus can enable python plugins + set(MDI_USE_PYTHON_PLUGINS OFF) + if(CMAKE_VERSION VERSION_LESS 3.12) + find_package(PythonLibs QUIET) # Deprecated since version 3.12 + if (PYTHONLIBS_FOUND) + set(MDI_USE_PYTHON_PLUGINS ON) + endif() + else() + find_package(Python QUIET COMPONENTS Development) + if (Python_Development_FOUND) + set(MDI_USE_PYTHON_PLUGINS ON) + endif() + endif() + + # download/ build MDI library + # always build static library with -fpic + # support cross-compilation and ninja-build include(ExternalProject) - message(STATUS "Building mdi.") - ExternalProject_Add(mdi_external - URL ${MDI_URL} - URL_MD5 ${MDI_MD5} - UPDATE_COMMAND "" - CMAKE_ARGS ${CMAKE_REQUEST_PIC} - -DCMAKE_INSTALL_PREFIX=${LAMMPS_LIB_MDI_BIN_DIR} - -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} - -DCMAKE_INSTALL_LIBDIR=${CMAKE_INSTALL_LIBDIR} - -DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR} - -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS} - -Dlanguage=C - CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS} - -DCMAKE_CXX_FLAGS:STRING=${CMAKE_CXX_FLAGS} - -DTargetOpenMP_FIND_COMPONENTS:STRING=C;CXX) + ExternalProject_Add(mdi_build + URL ${MDI_URL} + URL_MD5 ${MDI_MD5} + CMAKE_ARGS ${CMAKE_REQUEST_PIC} + -DCMAKE_INSTALL_PREFIX= + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} + -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE} + -Dlanguage=C + -Dlibtype=STATIC + -Dmpi=${MDI_USE_MPI} + -Dpython_plugins=${MDI_USE_PYTHON_PLUGINS} + UPDATE_COMMAND "" + INSTALL_COMMAND "" + BUILD_BYPRODUCTS "/MDI_Library/libmdi.a" + ) - # Link the lammps library against MDI - target_include_directories(lammps PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/${CMAKE_INSTALL_INCLUDEDIR}/mdi) - target_link_directories(lammps PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/${CMAKE_INSTALL_LIBDIR}/mdi) - target_link_libraries(lammps PRIVATE mdi) - add_dependencies(lammps mdi_external) + # where is the compiled library? + ExternalProject_get_property(mdi_build BINARY_DIR) + # workaround for older CMake versions + file(MAKE_DIRECTORY "${BINARY_DIR}/MDI_Library") - # Link the lammps executable against MDI - target_include_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/${CMAKE_INSTALL_INCLUDEDIR}/mdi) - target_link_directories(lmp PRIVATE ${LAMMPS_LIB_MDI_BIN_DIR}/${CMAKE_INSTALL_LIBDIR}/mdi) - target_link_libraries(lmp PRIVATE mdi) - add_dependencies(lmp mdi_external) + # create imported target for the MDI library + add_library(LAMMPS::MDI UNKNOWN IMPORTED) + add_dependencies(LAMMPS::MDI mdi_build) + set_target_properties(LAMMPS::MDI PROPERTIES + IMPORTED_LOCATION "${BINARY_DIR}/MDI_Library/libmdi.a" + INTERFACE_INCLUDE_DIRECTORIES "${BINARY_DIR}/MDI_Library" + ) + + # need to add support for dlopen/dlsym, except when compiling for Windows. + set(MDI_DL_LIBS "") + if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + set(MDI_DL_LIBS "${CMAKE_DL_LIBS}") + endif() + + # if compiling with python plugins we need to add python libraries as dependency. + if(MDI_USE_PYTHON_PLUGINS) + if(CMAKE_VERSION VERSION_LESS 3.12) + set_target_properties(LAMMPS::MDI PROPERTIES + IMPORTED_LINK_INTERFACE_LIBRARIES "${PYTHON_LIBRARIES};${MDI_DL_LIBS}") + else() + set_target_properties(LAMMPS::MDI PROPERTIES + IMPORTED_LINK_INTERFACE_LIBRARIES "Python::Python;${MDI_DL_LIBS}") + endif() + else() + set_target_properties(LAMMPS::MDI PROPERTIES + IMPORTED_LINK_INTERFACE_LIBRARIES ${MDI_DL_LIBS}) + endif() + + target_link_libraries(lammps PRIVATE LAMMPS::MDI) + target_link_libraries(lmp PRIVATE LAMMPS::MDI) else() From e4a24445c49d1800100c5419c5d877848cde089e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 May 2021 22:17:10 -0400 Subject: [PATCH 087/125] include USER-PACE in Windows package --- cmake/presets/mingw-cross.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index eb5179dcc7..e622211190 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -5,7 +5,7 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-INTEL USER-MANIFOLD USER-MEAMC USER-MESODPD USER-MESONT USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE USER-OMP - USER-PHONON USER-PTM USER-QTB USER-REACTION USER-REAXC + USER-PACE USER-PHONON USER-PTM USER-QTB USER-REACTION USER-REAXC USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF) From 266b824b92a33b3a6a026c6097e1196f297be256 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 May 2021 22:30:14 -0400 Subject: [PATCH 088/125] document -mdi command line flag --- doc/src/Run_options.rst | 19 +++++++++++++++++-- 1 file changed, 17 insertions(+), 2 deletions(-) diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index 25756d9be0..d8adfcc5be 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -10,6 +10,7 @@ letter abbreviation can be used: * :ref:`-i or -in ` * :ref:`-k or -kokkos ` * :ref:`-l or -log ` +* :ref:`-mdi ` * :ref:`-m or -mpicolor ` * :ref:`-c or -cite ` * :ref:`-nc or -nocite ` @@ -196,9 +197,23 @@ Option -plog will override the name of the partition log files file.N. ---------- +.. _mdi: + +**-mdi 'multiple flags'** + +This flag is only recognized and used when LAMMPS has support for the MolSSI +Driver Interface (MDI) included as part of the :ref:`USER-MDI ` +package. This flag is specific to the MDI library and controls how LAMMPS +interacts with MDI. There are usually multiple flags that have to follow it +and those have to be placed in quotation marks. For more information about +how to launch LAMMPS in MDI client/server mode please refer to the +:doc:`MDI Howto `. + +---------- + .. _mpicolor: -**-mpicolor** color +**-mpicolor color** If used, this must be the first command-line argument after the LAMMPS executable name. It is only used when LAMMPS is launched by an mpirun @@ -223,7 +238,7 @@ links with from the lib/message directory. See the .. _cite: -**-cite style or file name** +**-cite style** or **file name** Select how and where to output a reminder about citing contributions to the LAMMPS code that were used during the run. Available styles are From 333f0c0c2a35e48150961bfc235931a84c80f8a7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 May 2021 23:01:59 -0400 Subject: [PATCH 089/125] simplify some more --- cmake/Modules/Packages/USER-MDI.cmake | 33 ++++++++++++++------------- 1 file changed, 17 insertions(+), 16 deletions(-) diff --git a/cmake/Modules/Packages/USER-MDI.cmake b/cmake/Modules/Packages/USER-MDI.cmake index 9350a6305a..88d7b5e498 100644 --- a/cmake/Modules/Packages/USER-MDI.cmake +++ b/cmake/Modules/Packages/USER-MDI.cmake @@ -61,35 +61,36 @@ if(DOWNLOAD_MDI) # where is the compiled library? ExternalProject_get_property(mdi_build BINARY_DIR) + set(MDI_BINARY_DIR "${BINARY_DIR}/MDI_Library") # workaround for older CMake versions - file(MAKE_DIRECTORY "${BINARY_DIR}/MDI_Library") + file(MAKE_DIRECTORY ${MDI_BINARY_DIR}) # create imported target for the MDI library add_library(LAMMPS::MDI UNKNOWN IMPORTED) add_dependencies(LAMMPS::MDI mdi_build) set_target_properties(LAMMPS::MDI PROPERTIES - IMPORTED_LOCATION "${BINARY_DIR}/MDI_Library/libmdi.a" - INTERFACE_INCLUDE_DIRECTORIES "${BINARY_DIR}/MDI_Library" + IMPORTED_LOCATION "${MDI_BINARY_DIR}/libmdi.a" + INTERFACE_INCLUDE_DIRECTORIES ${MDI_BINARY_DIR} ) - # need to add support for dlopen/dlsym, except when compiling for Windows. - set(MDI_DL_LIBS "") - if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") - set(MDI_DL_LIBS "${CMAKE_DL_LIBS}") - endif() - - # if compiling with python plugins we need to add python libraries as dependency. + set(MDI_DEP_LIBS "") + # if compiling with python plugins we need + # to add python libraries as dependency. if(MDI_USE_PYTHON_PLUGINS) if(CMAKE_VERSION VERSION_LESS 3.12) - set_target_properties(LAMMPS::MDI PROPERTIES - IMPORTED_LINK_INTERFACE_LIBRARIES "${PYTHON_LIBRARIES};${MDI_DL_LIBS}") + list(APPEND MDI_DEP_LIBS ${PYTHON_LIBRARIES}) else() - set_target_properties(LAMMPS::MDI PROPERTIES - IMPORTED_LINK_INTERFACE_LIBRARIES "Python::Python;${MDI_DL_LIBS}") + list(APPEND MDI_DEP_LIBS Python::Python) endif() - else() + + endif() + # need to add support for dlopen/dlsym, except when compiling for Windows. + if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + list(APPEND MDI_DEP_LIBS "${CMAKE_DL_LIBS}") + endif() + if(MDI_DEP_LIBS) set_target_properties(LAMMPS::MDI PROPERTIES - IMPORTED_LINK_INTERFACE_LIBRARIES ${MDI_DL_LIBS}) + IMPORTED_LINK_INTERFACE_LIBRARIES "${MDI_DEP_LIBS}") endif() target_link_libraries(lammps PRIVATE LAMMPS::MDI) From 640a46ec3fd461c48ca6d7ae4256bc78d72af531 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Mon, 17 May 2021 08:29:54 -0600 Subject: [PATCH 090/125] Fix broken examples --- examples/ASPHERE/box/in.box | 4 ++-- examples/ASPHERE/box/in.box.mp | 4 ++-- examples/ASPHERE/dimer/in.dimer | 2 +- examples/ASPHERE/dimer/in.dimer.mp | 2 +- examples/ASPHERE/ellipsoid/in.ellipsoid | 4 ++-- examples/ASPHERE/ellipsoid/in.ellipsoid.mp | 4 ++-- examples/ASPHERE/line/in.line | 2 +- examples/ASPHERE/line/in.line.srd | 2 +- examples/ASPHERE/poly/in.poly | 4 ++-- examples/ASPHERE/poly/in.poly.mp | 4 ++-- examples/ASPHERE/star/in.star | 4 ++-- examples/ASPHERE/star/in.star.mp | 4 ++-- examples/ASPHERE/tri/in.tri.srd | 2 +- examples/USER/cgsdk/sds-monolayer/in.sds-hybrid | 3 ++- 14 files changed, 23 insertions(+), 22 deletions(-) diff --git a/examples/ASPHERE/box/in.box b/examples/ASPHERE/box/in.box index 2ec09faf56..b2c517f8ab 100644 --- a/examples/ASPHERE/box/in.box +++ b/examples/ASPHERE/box/in.box @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule @@ -67,7 +67,7 @@ delete_atoms overlap 1.0 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/box/in.box.mp b/examples/ASPHERE/box/in.box.mp index 2953552595..fa81c74542 100644 --- a/examples/ASPHERE/box/in.box.mp +++ b/examples/ASPHERE/box/in.box.mp @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule @@ -67,7 +67,7 @@ delete_atoms overlap 1.0 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/dimer/in.dimer b/examples/ASPHERE/dimer/in.dimer index 9e514d83f1..224db9937d 100644 --- a/examples/ASPHERE/dimer/in.dimer +++ b/examples/ASPHERE/dimer/in.dimer @@ -61,7 +61,7 @@ delete_atoms overlap 0.5 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/dimer/in.dimer.mp b/examples/ASPHERE/dimer/in.dimer.mp index 2970df022b..a637acaf87 100644 --- a/examples/ASPHERE/dimer/in.dimer.mp +++ b/examples/ASPHERE/dimer/in.dimer.mp @@ -61,7 +61,7 @@ delete_atoms overlap 0.5 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/ellipsoid/in.ellipsoid b/examples/ASPHERE/ellipsoid/in.ellipsoid index 241f010771..be5c386b12 100644 --- a/examples/ASPHERE/ellipsoid/in.ellipsoid +++ b/examples/ASPHERE/ellipsoid/in.ellipsoid @@ -26,7 +26,7 @@ pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1 pair_coeff 1 2 1.0 1.0 1 1 1 1 1 1 0.0 pair_coeff 2 2 1.0 1.0 1 1 1 1 1 1 0.0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big nve/asphere @@ -72,7 +72,7 @@ delete_atoms overlap 1.6 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/ellipsoid/in.ellipsoid.mp b/examples/ASPHERE/ellipsoid/in.ellipsoid.mp index 52c30db0a9..66028f3e0a 100644 --- a/examples/ASPHERE/ellipsoid/in.ellipsoid.mp +++ b/examples/ASPHERE/ellipsoid/in.ellipsoid.mp @@ -26,7 +26,7 @@ pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1 pair_coeff 1 2 1.0 1.0 1 1 1 1 1 1 0.0 pair_coeff 2 2 1.0 1.0 1 1 1 1 1 1 0.0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big nve/asphere @@ -72,7 +72,7 @@ delete_atoms overlap 1.6 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/line/in.line b/examples/ASPHERE/line/in.line index 815eacfa35..3d145161ba 100644 --- a/examples/ASPHERE/line/in.line +++ b/examples/ASPHERE/line/in.line @@ -8,7 +8,7 @@ read_data data.line velocity all create 1.44 320984 loop geom -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes neigh_modify exclude molecule/intra all diff --git a/examples/ASPHERE/line/in.line.srd b/examples/ASPHERE/line/in.line.srd index 6ec1998d31..a32bde0b76 100644 --- a/examples/ASPHERE/line/in.line.srd +++ b/examples/ASPHERE/line/in.line.srd @@ -34,7 +34,7 @@ reset_timestep 0 velocity small create 1.44 87287 loop geom -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes neigh_modify exclude molecule/intra big include big diff --git a/examples/ASPHERE/poly/in.poly b/examples/ASPHERE/poly/in.poly index 3496a774bb..169ec081ab 100644 --- a/examples/ASPHERE/poly/in.poly +++ b/examples/ASPHERE/poly/in.poly @@ -28,7 +28,7 @@ pair_coeff 2 2 1.0 2.0 2.24 pair_coeff 3 3 1.0 1.5 1.68 pair_coeff 4 4 0.0 1.0 0.0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big nve @@ -70,7 +70,7 @@ delete_atoms overlap 1.0 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/poly/in.poly.mp b/examples/ASPHERE/poly/in.poly.mp index 1c6a1faee3..9c14ba79a5 100644 --- a/examples/ASPHERE/poly/in.poly.mp +++ b/examples/ASPHERE/poly/in.poly.mp @@ -28,7 +28,7 @@ pair_coeff 2 2 1.0 2.0 2.24 pair_coeff 3 3 1.0 1.5 1.68 pair_coeff 4 4 0.0 1.0 0.0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big nve @@ -70,7 +70,7 @@ delete_atoms overlap 1.0 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/star/in.star b/examples/ASPHERE/star/in.star index 6711e7a0a7..c2c5059ddc 100644 --- a/examples/ASPHERE/star/in.star +++ b/examples/ASPHERE/star/in.star @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule @@ -67,7 +67,7 @@ delete_atoms overlap 0.5 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/star/in.star.mp b/examples/ASPHERE/star/in.star.mp index de5f23dfb6..43d19aa3c3 100644 --- a/examples/ASPHERE/star/in.star.mp +++ b/examples/ASPHERE/star/in.star.mp @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule @@ -67,7 +67,7 @@ delete_atoms overlap 0.5 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/tri/in.tri.srd b/examples/ASPHERE/tri/in.tri.srd index e7ef6ef59a..9bfc9d7b65 100644 --- a/examples/ASPHERE/tri/in.tri.srd +++ b/examples/ASPHERE/tri/in.tri.srd @@ -33,7 +33,7 @@ reset_timestep 0 velocity small create 1.44 87287 loop geom -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes neigh_modify exclude molecule/intra big include big diff --git a/examples/USER/cgsdk/sds-monolayer/in.sds-hybrid b/examples/USER/cgsdk/sds-monolayer/in.sds-hybrid index 3a9fcc13a9..eb3eca9c96 100644 --- a/examples/USER/cgsdk/sds-monolayer/in.sds-hybrid +++ b/examples/USER/cgsdk/sds-monolayer/in.sds-hybrid @@ -37,10 +37,11 @@ atom_modify first charged kspace_style pppm/cg 0.00001 kspace_modify order 3 -comm_modify mode multi neighbor 2.0 multi neigh_modify delay 4 every 2 check yes +comm_modify mode multi + timestep 10.0 fix 1 all nvt temp 310.0 310.0 100.0 From 5ad84a0a4974bed8b34c0e30167dbabbd08f7edf Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Mon, 17 May 2021 09:08:59 -0600 Subject: [PATCH 091/125] Fix unitialized variable --- src/KOKKOS/sna_kokkos_impl.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index 8f28c2ada6..7a4fdd0ece 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -55,6 +55,7 @@ SNAKokkos::SNAKokkos(real_type rfac0_in, ncoeff = compute_ncoeff(); nmax = 0; + natom = 0; build_indexlist(); From 52718547219608e27c0b5bf30605312f91a34b82 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Mon, 17 May 2021 09:40:23 -0600 Subject: [PATCH 092/125] Fix dellocation issues --- src/KOKKOS/pair_table_kokkos.cpp | 8 ++++++++ src/KOKKOS/pair_table_rx_kokkos.cpp | 10 +++++----- 2 files changed, 13 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index a662298a3e..56243e9e00 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -52,6 +52,14 @@ PairTableKokkos::~PairTableKokkos() { if (copymode) return; + if (allocated) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memory->destroy(setflag); + cutsq = nullptr; + tabindex = nullptr; + } + delete h_table; h_table = nullptr; delete d_table; diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 5465b57b81..796d520a90 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -166,12 +166,12 @@ PairTableRXKokkos::~PairTableRXKokkos() delete [] site1; delete [] site2; - memoryKK->destroy_kokkos(k_eatom,eatom); - memoryKK->destroy_kokkos(k_vatom,vatom); - if (allocated) { - memoryKK->destroy_kokkos(d_table->cutsq, cutsq); - memoryKK->destroy_kokkos(d_table->tabindex, tabindex); + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memory->destroy(setflag); + cutsq = nullptr; + tabindex = nullptr; } delete h_table; From 2f91b03c50e25e88d5142f19007fe06fcd56954f Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Mon, 17 May 2021 09:52:50 -0600 Subject: [PATCH 093/125] Small tweak --- src/KOKKOS/pair_table_kokkos.cpp | 4 ++-- src/KOKKOS/pair_table_rx_kokkos.cpp | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index 56243e9e00..f803a06456 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -56,8 +56,8 @@ PairTableKokkos::~PairTableKokkos() memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); memory->destroy(setflag); - cutsq = nullptr; - tabindex = nullptr; + memoryKK->destroy_kokkos(d_table->cutsq,cutsq); + memoryKK->destroy_kokkos(d_table->tabindex,tabindex); } delete h_table; diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 796d520a90..8b5905d473 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -170,8 +170,8 @@ PairTableRXKokkos::~PairTableRXKokkos() memoryKK->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_vatom,vatom); memory->destroy(setflag); - cutsq = nullptr; - tabindex = nullptr; + memoryKK->destroy_kokkos(d_table->cutsq,cutsq); + memoryKK->destroy_kokkos(d_table->tabindex,tabindex); } delete h_table; From cc99be900a69d121b263e996621ce5fc03fa8c4b Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Mon, 17 May 2021 10:13:56 -0600 Subject: [PATCH 094/125] Fix memory leak in Kokkos memory grow() function --- src/KOKKOS/memory_kokkos.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h index 86cce893c0..413d7074ce 100644 --- a/src/KOKKOS/memory_kokkos.h +++ b/src/KOKKOS/memory_kokkos.h @@ -253,7 +253,7 @@ TYPE grow_kokkos(TYPE &data, typename TYPE::value_type **&array, data.resize(n1); bigint nbytes = ((bigint) sizeof(typename TYPE::value_type *)) * n1; - array = (typename TYPE::value_type **) smalloc(nbytes,name); + array = (typename TYPE::value_type **) srealloc(array,nbytes,name); for (int i = 0; i < n1; i++) if (data.h_view.extent(1)==0) From fb3fdb43a16b006ca3dc15b60c6ff992ef0c9bd1 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Mon, 17 May 2021 10:27:57 -0600 Subject: [PATCH 095/125] Tweak ASPHERE examples --- examples/ASPHERE/box/in.box | 2 +- examples/ASPHERE/box/in.box.mp | 2 +- examples/ASPHERE/ellipsoid/in.ellipsoid | 2 +- examples/ASPHERE/ellipsoid/in.ellipsoid.mp | 2 +- examples/ASPHERE/line/in.line | 2 +- examples/ASPHERE/poly/in.poly | 2 +- examples/ASPHERE/poly/in.poly.mp | 2 +- examples/ASPHERE/star/in.star | 2 +- examples/ASPHERE/star/in.star.mp | 2 +- 9 files changed, 9 insertions(+), 9 deletions(-) diff --git a/examples/ASPHERE/box/in.box b/examples/ASPHERE/box/in.box index b2c517f8ab..6018458231 100644 --- a/examples/ASPHERE/box/in.box +++ b/examples/ASPHERE/box/in.box @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 multi +neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule diff --git a/examples/ASPHERE/box/in.box.mp b/examples/ASPHERE/box/in.box.mp index fa81c74542..ce1591c7dc 100644 --- a/examples/ASPHERE/box/in.box.mp +++ b/examples/ASPHERE/box/in.box.mp @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 multi +neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule diff --git a/examples/ASPHERE/ellipsoid/in.ellipsoid b/examples/ASPHERE/ellipsoid/in.ellipsoid index be5c386b12..5e9a20f6e0 100644 --- a/examples/ASPHERE/ellipsoid/in.ellipsoid +++ b/examples/ASPHERE/ellipsoid/in.ellipsoid @@ -26,7 +26,7 @@ pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1 pair_coeff 1 2 1.0 1.0 1 1 1 1 1 1 0.0 pair_coeff 2 2 1.0 1.0 1 1 1 1 1 1 0.0 -neighbor 0.3 multi +neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 big nve/asphere diff --git a/examples/ASPHERE/ellipsoid/in.ellipsoid.mp b/examples/ASPHERE/ellipsoid/in.ellipsoid.mp index 66028f3e0a..7ce01ad4e1 100644 --- a/examples/ASPHERE/ellipsoid/in.ellipsoid.mp +++ b/examples/ASPHERE/ellipsoid/in.ellipsoid.mp @@ -26,7 +26,7 @@ pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1 pair_coeff 1 2 1.0 1.0 1 1 1 1 1 1 0.0 pair_coeff 2 2 1.0 1.0 1 1 1 1 1 1 0.0 -neighbor 0.3 multi +neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 big nve/asphere diff --git a/examples/ASPHERE/line/in.line b/examples/ASPHERE/line/in.line index 3d145161ba..815eacfa35 100644 --- a/examples/ASPHERE/line/in.line +++ b/examples/ASPHERE/line/in.line @@ -8,7 +8,7 @@ read_data data.line velocity all create 1.44 320984 loop geom -neighbor 0.3 multi +neighbor 0.3 bin neigh_modify delay 0 every 1 check yes neigh_modify exclude molecule/intra all diff --git a/examples/ASPHERE/poly/in.poly b/examples/ASPHERE/poly/in.poly index 169ec081ab..68bd2a6bbc 100644 --- a/examples/ASPHERE/poly/in.poly +++ b/examples/ASPHERE/poly/in.poly @@ -28,7 +28,7 @@ pair_coeff 2 2 1.0 2.0 2.24 pair_coeff 3 3 1.0 1.5 1.68 pair_coeff 4 4 0.0 1.0 0.0 -neighbor 0.3 multi +neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 big nve diff --git a/examples/ASPHERE/poly/in.poly.mp b/examples/ASPHERE/poly/in.poly.mp index 9c14ba79a5..8fa5d24a55 100644 --- a/examples/ASPHERE/poly/in.poly.mp +++ b/examples/ASPHERE/poly/in.poly.mp @@ -28,7 +28,7 @@ pair_coeff 2 2 1.0 2.0 2.24 pair_coeff 3 3 1.0 1.5 1.68 pair_coeff 4 4 0.0 1.0 0.0 -neighbor 0.3 multi +neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 big nve diff --git a/examples/ASPHERE/star/in.star b/examples/ASPHERE/star/in.star index c2c5059ddc..a098810199 100644 --- a/examples/ASPHERE/star/in.star +++ b/examples/ASPHERE/star/in.star @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 multi +neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule diff --git a/examples/ASPHERE/star/in.star.mp b/examples/ASPHERE/star/in.star.mp index 43d19aa3c3..53cb924e42 100644 --- a/examples/ASPHERE/star/in.star.mp +++ b/examples/ASPHERE/star/in.star.mp @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 multi +neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule From 7ebed94df94c2611064e328d9ac0789455746b3f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 May 2021 18:14:21 -0400 Subject: [PATCH 096/125] fix cut-n-paste bug --- src/USER-QTB/fix_qbmsst.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp index 341591d087..2ea66dffea 100644 --- a/src/USER-QTB/fix_qbmsst.cpp +++ b/src/USER-QTB/fix_qbmsst.cpp @@ -221,7 +221,7 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) // create a new compute potential energy compute id_pe = utils::strdup(std::string(id) + "_pe"); - modify->add_compute(fmt::format("{} all pe",id_temp)); + modify->add_compute(fmt::format("{} all pe",id_pe)); peflag = 1; // allocate qbmsst From c6991b20cad76a9b898f9ecad9174363658a2668 Mon Sep 17 00:00:00 2001 From: Daisuke Kondo Date: Tue, 18 May 2021 13:26:13 +0900 Subject: [PATCH 097/125] fix angle_table doc --- doc/src/angle_table.rst | 1 - 1 file changed, 1 deletion(-) diff --git a/doc/src/angle_table.rst b/doc/src/angle_table.rst index cad9f5a82f..b8aeae780b 100644 --- a/doc/src/angle_table.rst +++ b/doc/src/angle_table.rst @@ -69,7 +69,6 @@ parenthesized comments): HAM (keyword is the first text on line) N 181 FP 0 0 EQ 90.0 (N, FP, EQ parameters) (blank line) - N 181 FP 0 0 (N, FP parameters) 1 0.0 200.5 2.5 (index, angle, energy, derivative) 2 1.0 198.0 2.5 ... From a847a7ee9ec15453b8365b3fe5b597b849e62352 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 May 2021 15:33:26 -0400 Subject: [PATCH 098/125] print warning when a tip4p pair style may cause incorrect results --- doc/src/pair_lj_cut_tip4p.rst | 16 ++++++++++++++++ src/compute_dipole_chunk.cpp | 6 ++++++ src/pair_hybrid.cpp | 16 ++++++++++++++++ 3 files changed, 38 insertions(+) diff --git a/doc/src/pair_lj_cut_tip4p.rst b/doc/src/pair_lj_cut_tip4p.rst index 4f55f3b14e..cbb5491085 100644 --- a/doc/src/pair_lj_cut_tip4p.rst +++ b/doc/src/pair_lj_cut_tip4p.rst @@ -145,6 +145,22 @@ specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the pair_style command. +.. warning:: + + Because of how these pair styles implement the coulomb interactions + by implicitly defining a fourth coordinate for the negative charge + of the TIP4P and similar water models, special care must be taken + when using these pair styles with other computations that also use + charges. Unless they are specially set up to also handle the implicit + definition of the 4th site, results are likely incorrect. Example: + :doc:`compute dipole/chunk `. For the same + reason, when using one of these pair styles with + :doc:`pair_style hybrid `, **all** coulomb interactions + should be handled by a single sub-style with TIP4P support. All other + instances and styles will "see" the M point charges at the position + of the Oxygen atom and thus compute incorrect forces and energies. + LAMMPS will print a warning when it detects one of these issues. + ---------- A version of these styles with a soft core, *lj/cut/tip4p/long/soft*\ , suitable diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp index cb0bb8d914..4ca991f90b 100644 --- a/src/compute_dipole_chunk.cpp +++ b/src/compute_dipole_chunk.cpp @@ -15,9 +15,11 @@ #include "compute_dipole_chunk.h" #include "atom.h" +#include "comm.h" #include "compute_chunk_atom.h" #include "domain.h" #include "error.h" +#include "force.h" #include "math_special.h" #include "memory.h" #include "modify.h" @@ -95,6 +97,10 @@ void ComputeDipoleChunk::init() cchunk = (ComputeChunkAtom *) modify->compute[icompute]; if (strcmp(cchunk->style,"chunk/atom") != 0) error->all(FLERR,"Compute dipole/chunk does not use chunk/atom compute"); + + if ((force->pair_match("/tip4p/",0) != nullptr) && (comm->me == 0)) + error->warning(FLERR,"Computed dipole moments may be incorrect when " + "using a tip4p pair style"); } /* ---------------------------------------------------------------------- */ diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index ecbb8ffa0c..7c5976e65e 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -341,6 +341,8 @@ void PairHybrid::settings(int narg, char **arg) // multiple[i] = 1 to M if sub-style used multiple times, else 0 + int num_tip4p = 0, num_coul = 0; // count sub-styles with tip4p and coulomb + for (int i = 0; i < nstyles; i++) { int count = 0; for (int j = 0; j < nstyles; j++) { @@ -348,8 +350,22 @@ void PairHybrid::settings(int narg, char **arg) if (j == i) multiple[i] = count; } if (count == 1) multiple[i] = 0; + + if (utils::strmatch(keywords[i],"/tip4p/")) ++num_tip4p; + if (utils::strmatch(keywords[i],"/coul/") + || utils::strmatch(keywords[i],"^comb") + || utils::strmatch(keywords[i],"^reax/c")) ++num_coul; } + if ((num_tip4p > 1) && (comm->me == 0)) + error->warning(FLERR,"Using multiple tip4p sub-styles can result in " + "inconsistent calculation of coulomb interactions"); + + if ((num_tip4p > 0) && (num_coul > 0) && (comm->me == 0)) + error->warning(FLERR,"Using a tip4p sub-style with other sub-styles " + "that include coulomb interactions can result in " + "inconsistent calculation of the coulomb interactions"); + // set pair flags from sub-style flags flags(); From cfb3efb50fbc6c5aeab3f0c40d983cf7979f1eec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 16 May 2021 16:10:33 -0400 Subject: [PATCH 099/125] add cmake config option to enable clang-tidy with preferred options --- cmake/CMakeLists.txt | 6 +++++ doc/src/Build_development.rst | 22 ++++++++++++++++++ src/arg_info.cpp | 43 +++++++++++++++++++---------------- src/utils.cpp | 2 +- 4 files changed, 52 insertions(+), 21 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b1cbf33c41..81f67fa674 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -104,6 +104,12 @@ endif() option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF) option(BUILD_LAMMPS_SHELL "Build and install the LAMMPS shell" OFF) +# allow enabling clang-tidy for C++ files +set(ENABLE_CLANG_TIDY OFF CACHE BOOL "Include clang-tidy processing when compiling") +if(ENABLE_CLANG_TIDY) + set(CMAKE_CXX_CLANG_TIDY "clang-tidy;-checks=*-header-filter=.*" CACHE LIST "") +endif() + include(GNUInstallDirs) file(GLOB ALL_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp) file(GLOB MAIN_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 9c5f5ea61e..cc47a617ff 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -28,6 +28,28 @@ variable VERBOSE set to 1: ---------- +.. _clang-tidy + +Enable static code analysis with clang-tidy +------------------------------------------- + +The `clang-tidy tool `_ is a +static code analysis tool to diagnose (and potentially fix) typical +programming errors or coding style violations. It has a modular framework +of tests that can be adjusted to help identifying problems before they +become bugs and also assist in modernizing large code bases (like LAMMPS). +It can be enabled for all C++ code with the following CMake flag + +.. code-block:: bash + + -D ENABLE_CLANG_TIDY=value # value = no (default) or yes + +With this flag enabled all source files will be processed twice, first to +be compiled and then to be analyzed. Please note that the analysis can be +significantly more time consuming than the compilation itself. + +---------- + .. _iwyu_processing: Report missing and unneeded '#include' statements diff --git a/src/arg_info.cpp b/src/arg_info.cpp index ac5e661c0e..682bb592ef 100644 --- a/src/arg_info.cpp +++ b/src/arg_info.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories @@ -14,8 +13,8 @@ #include "arg_info.h" -#include #include +#include using namespace LAMMPS_NS; @@ -29,46 +28,51 @@ using namespace LAMMPS_NS; * \param arg string with possible reference * \param allowed integer with bitmap of allowed types of references */ -ArgInfo::ArgInfo(const std::string &arg, int allowed) - : type(NONE), dim(0), index1(-1), index2(-1) +ArgInfo::ArgInfo(const std::string &arg, int allowed) : type(NONE), dim(0), index1(-1), index2(-1) { if ((arg.size() > 2) && (arg[1] == '_')) { - if ((arg[0] == 'c') && (allowed & COMPUTE)) type = COMPUTE; - else if ((arg[0] == 'f') && (allowed & FIX)) type = FIX; - else if ((arg[0] == 'v') && (allowed & VARIABLE)) type = VARIABLE; - else if ((arg[0] == 'd') && (allowed & DNAME)) type = DNAME; - else if ((arg[0] == 'i') && (allowed & INAME)) type = INAME; + if ((arg[0] == 'c') && (allowed & COMPUTE)) + type = COMPUTE; + else if ((arg[0] == 'f') && (allowed & FIX)) + type = FIX; + else if ((arg[0] == 'v') && (allowed & VARIABLE)) + type = VARIABLE; + else if ((arg[0] == 'd') && (allowed & DNAME)) + type = DNAME; + else if ((arg[0] == 'i') && (allowed & INAME)) + type = INAME; else { index1 = 0; name = arg; return; } - std::size_t has_idx1 = arg.find('[',2); + std::size_t has_idx1 = arg.find('[', 2); if (has_idx1 != std::string::npos) { - name = arg.substr(2,has_idx1-2); + name = arg.substr(2, has_idx1 - 2); dim = 1; - std::size_t has_idx2 = arg.find('[',has_idx1+1); + std::size_t has_idx2 = arg.find('[', has_idx1 + 1); if (has_idx2 != std::string::npos) { dim = 2; - if (arg[arg.size()-1] != ']') { + if (arg[arg.size() - 1] != ']') { type = UNKNOWN; } else { try { - index2 = std::stoi(arg.substr(has_idx2+1,arg.size()-(has_idx2+2))); + index2 = std::stoi(arg.substr(has_idx2 + 1, arg.size() - (has_idx2 + 2))); } catch (std::invalid_argument &) { type = UNKNOWN; } } - } else has_idx2 = arg.size(); + } else + has_idx2 = arg.size(); - if (arg[has_idx2-1] != ']') { + if (arg[has_idx2 - 1] != ']') { type = UNKNOWN; } else { try { - index1 = std::stoi(arg.substr(has_idx1+1,arg.size()-(has_idx2+2))); + index1 = std::stoi(arg.substr(has_idx1 + 1, arg.size() - (has_idx2 + 2))); } catch (std::invalid_argument &) { type = UNKNOWN; } @@ -97,8 +101,7 @@ ArgInfo::ArgInfo(const std::string &arg, int allowed) char *ArgInfo::copy_name() { - char *dest = new char[name.size()+1]; - strcpy(dest,name.c_str()); + char *dest = new char[name.size() + 1]; + strcpy(dest, name.c_str()); // NOLINT return dest; } - diff --git a/src/utils.cpp b/src/utils.cpp index 992f5cec56..a765ebfc68 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -638,7 +638,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod char *utils::strdup(const std::string &text) { char *tmp = new char[text.size() + 1]; - strcpy(tmp, text.c_str()); + strcpy(tmp, text.c_str()); // NOLINT return tmp; } From e584a3b958b1a4385370300810d03896a9ddb627 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 May 2021 16:57:15 -0400 Subject: [PATCH 100/125] Must use explicit scope on virtual functions when called from constructor --- src/SPIN/compute_spin.cpp | 2 +- src/USER-MISC/compute_gyration_shape.cpp | 2 +- src/USER-MISC/compute_gyration_shape_chunk.cpp | 2 +- src/compute_angmom_chunk.cpp | 2 +- src/compute_com_chunk.cpp | 2 +- src/compute_dipole_chunk.cpp | 2 +- src/compute_gyration_chunk.cpp | 2 +- src/compute_inertia_chunk.cpp | 2 +- src/compute_msd_chunk.cpp | 2 +- src/compute_omega_chunk.cpp | 2 +- src/compute_property_chunk.cpp | 2 +- src/compute_temp_chunk.cpp | 2 +- src/compute_torque_chunk.cpp | 2 +- src/compute_vcm_chunk.cpp | 2 +- 14 files changed, 14 insertions(+), 14 deletions(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 6a408b9db1..e1a0211371 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -58,7 +58,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : long_spin_flag = 0; precession_spin_flag = 0; - init(); + ComputeSpin::init(); allocate(); diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp index aa8c038867..c2cc060048 100644 --- a/src/USER-MISC/compute_gyration_shape.cpp +++ b/src/USER-MISC/compute_gyration_shape.cpp @@ -44,7 +44,7 @@ ComputeGyrationShape::ComputeGyrationShape(LAMMPS *lmp, int narg, char **arg) : // ID of compute gyration id_gyration = utils::strdup(arg[3]); - init(); + ComputeGyrationShape::init(); vector = new double[6]; } diff --git a/src/USER-MISC/compute_gyration_shape_chunk.cpp b/src/USER-MISC/compute_gyration_shape_chunk.cpp index 0147ab6590..91c27bf218 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.cpp +++ b/src/USER-MISC/compute_gyration_shape_chunk.cpp @@ -40,7 +40,7 @@ ComputeGyrationShapeChunk::ComputeGyrationShapeChunk(LAMMPS *lmp, int narg, char // ID of compute gyration id_gyration_chunk = utils::strdup(arg[3]); - init(); + ComputeGyrationShapeChunk::init(); array_flag = 1; size_array_cols = 6; diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp index 2616e5eec2..a24138f2e1 100644 --- a/src/compute_angmom_chunk.cpp +++ b/src/compute_angmom_chunk.cpp @@ -44,7 +44,7 @@ ComputeAngmomChunk::ComputeAngmomChunk(LAMMPS *lmp, int narg, char **arg) : idchunk = utils::strdup(arg[3]); - init(); + ComputeAngmomChunk::init(); // chunk-based data diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp index 4778854f7a..93590b307b 100644 --- a/src/compute_com_chunk.cpp +++ b/src/compute_com_chunk.cpp @@ -46,7 +46,7 @@ ComputeCOMChunk::ComputeCOMChunk(LAMMPS *lmp, int narg, char **arg) : idchunk = utils::strdup(arg[3]); - init(); + ComputeCOMChunk::init(); // chunk-based data diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp index cb0bb8d914..82d0686734 100644 --- a/src/compute_dipole_chunk.cpp +++ b/src/compute_dipole_chunk.cpp @@ -60,7 +60,7 @@ ComputeDipoleChunk::ComputeDipoleChunk(LAMMPS *lmp, int narg, char **arg) : else error->all(FLERR,"Illegal compute dipole/chunk command"); } - init(); + ComputeDipoleChunk::init(); // chunk-based data diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp index 63ad555080..a0611356af 100644 --- a/src/compute_gyration_chunk.cpp +++ b/src/compute_gyration_chunk.cpp @@ -39,7 +39,7 @@ ComputeGyrationChunk::ComputeGyrationChunk(LAMMPS *lmp, int narg, char **arg) : idchunk = utils::strdup(arg[3]); - init(); + ComputeGyrationChunk::init(); // optional args diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp index 936121ab11..c6d9b487fb 100644 --- a/src/compute_inertia_chunk.cpp +++ b/src/compute_inertia_chunk.cpp @@ -44,7 +44,7 @@ ComputeInertiaChunk::ComputeInertiaChunk(LAMMPS *lmp, int narg, char **arg) : idchunk = utils::strdup(arg[3]); - init(); + ComputeInertiaChunk::init(); // chunk-based data diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp index f7eb70711c..099f8f6735 100644 --- a/src/compute_msd_chunk.cpp +++ b/src/compute_msd_chunk.cpp @@ -48,7 +48,7 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) : idchunk = utils::strdup(arg[3]); firstflag = 1; - init(); + ComputeMSDChunk::init(); // create a new fix STORE style for reference positions // id = compute-ID + COMPUTE_STORE, fix group = compute group diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp index 515d2290c2..8226263eaa 100644 --- a/src/compute_omega_chunk.cpp +++ b/src/compute_omega_chunk.cpp @@ -48,7 +48,7 @@ ComputeOmegaChunk::ComputeOmegaChunk(LAMMPS *lmp, int narg, char **arg) : idchunk = utils::strdup(arg[3]); - init(); + ComputeOmegaChunk::init(); // chunk-based data diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp index 352cdb82fc..555af5e119 100644 --- a/src/compute_property_chunk.cpp +++ b/src/compute_property_chunk.cpp @@ -36,7 +36,7 @@ ComputePropertyChunk::ComputePropertyChunk(LAMMPS *lmp, int narg, char **arg) : idchunk = utils::strdup(arg[3]); - init(); + ComputePropertyChunk::init(); // parse values diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index fb4a95e7a4..9d165e54e8 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -48,7 +48,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) : idchunk = utils::strdup(arg[3]); biasflag = 0; - init(); + ComputeTempChunk::init(); // optional per-chunk values diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp index cebef7eeff..1397afdb9e 100644 --- a/src/compute_torque_chunk.cpp +++ b/src/compute_torque_chunk.cpp @@ -43,7 +43,7 @@ ComputeTorqueChunk::ComputeTorqueChunk(LAMMPS *lmp, int narg, char **arg) : idchunk = utils::strdup(arg[3]); - init(); + ComputeTorqueChunk::init(); // chunk-based data diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp index 0d6ce38b05..b1b584ffe0 100644 --- a/src/compute_vcm_chunk.cpp +++ b/src/compute_vcm_chunk.cpp @@ -44,7 +44,7 @@ ComputeVCMChunk::ComputeVCMChunk(LAMMPS *lmp, int narg, char **arg) : idchunk = utils::strdup(arg[3]); - init(); + ComputeVCMChunk::init(); // chunk-based data From 0b8c82e90643587e24d1e6cde221cca1730c078d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 May 2021 17:56:26 -0400 Subject: [PATCH 101/125] use correct type for clang-tidy command options --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 81f67fa674..35fbecf8f3 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -107,7 +107,7 @@ option(BUILD_LAMMPS_SHELL "Build and install the LAMMPS shell" OFF) # allow enabling clang-tidy for C++ files set(ENABLE_CLANG_TIDY OFF CACHE BOOL "Include clang-tidy processing when compiling") if(ENABLE_CLANG_TIDY) - set(CMAKE_CXX_CLANG_TIDY "clang-tidy;-checks=*-header-filter=.*" CACHE LIST "") + set(CMAKE_CXX_CLANG_TIDY "clang-tidy;-checks=*-header-filter=.*" CACHE STRING "") endif() include(GNUInstallDirs) From 5aebbee564806d717607fd7a944ec1786e7a6bbb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 May 2021 19:29:00 -0400 Subject: [PATCH 102/125] coordinate -> site --- doc/src/pair_lj_cut_tip4p.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_lj_cut_tip4p.rst b/doc/src/pair_lj_cut_tip4p.rst index cbb5491085..5f3b4e48e7 100644 --- a/doc/src/pair_lj_cut_tip4p.rst +++ b/doc/src/pair_lj_cut_tip4p.rst @@ -148,7 +148,7 @@ the pair_style command. .. warning:: Because of how these pair styles implement the coulomb interactions - by implicitly defining a fourth coordinate for the negative charge + by implicitly defining a fourth site for the negative charge of the TIP4P and similar water models, special care must be taken when using these pair styles with other computations that also use charges. Unless they are specially set up to also handle the implicit From 0737e014f3fa43958e326b310f698d078cc85177 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 May 2021 13:51:55 -0400 Subject: [PATCH 103/125] update code owners file --- .github/CODEOWNERS | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 8457af3af9..afdac828f8 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -13,29 +13,37 @@ lib/kim/* @ellio167 lib/mesont/* @iafoss # whole packages -src/COMPRESS/* @akohlmey +src/COMPRESS/* @rbberger src/GPU/* @ndtrung81 src/KOKKOS/* @stanmoore1 src/KIM/* @ellio167 src/LATTE/* @cnegre src/MESSAGE/* @sjplimp +src/MLIAP/* @athomps +src/SNAP/* @athomps src/SPIN/* @julient31 +src/USER-BROWNIAN/* @samueljmcameron src/USER-CGDNA/* @ohenrich src/USER-CGSDK/* @akohlmey src/USER-COLVARS/* @giacomofiorin +src/USER-FEP/* @agiliopadua +src/USER-HDNNP/* @singraber src/USER-INTEL/* @wmbrownintel src/USER-MANIFOLD/* @Pakketeretet2 +src/USER-MDI/* @taylor-a-barnes src/USER-MEAMC/* @martok src/USER-MESONT/* @iafoss src/USER-MOFFF/* @hheenen src/USER-MOLFILE/* @akohlmey src/USER-NETCDF/* @pastewka +src/USER-PACE/* @yury-lysogorskiy src/USER-PLUMED/* @gtribello src/USER-PHONON/* @lingtikong src/USER-PTM/* @pmla src/USER-OMP/* @akohlmey src/USER-QMMM/* @akohlmey src/USER-REAXC/* @hasanmetin +src/USER-REACTION/* @jrgissing src/USER-SCAFACOS/* @rhalver src/USER-TALLY/* @akohlmey src/USER-UEF/* @danicholson @@ -47,7 +55,6 @@ src/GPU/pair_vashishta_gpu.* @andeplane src/KOKKOS/pair_vashishta_kokkos.* @andeplane src/MANYBODY/pair_vashishta_table.* @andeplane src/MANYBODY/pair_atm.* @sergeylishchuk -src/USER-REACTION/fix_bond_react.* @jrgissing src/USER-MISC/*_grem.* @dstelter92 src/USER-MISC/compute_stress_mop*.* @RomainVermorel @@ -122,6 +129,8 @@ tools/emacs/* @HaoZeke tools/singularity/* @akohlmey @rbberger tools/code_standard/* @rbberger tools/valgrind/* @akohlmey +tools/swig/* @akohlmey +tools/offline/* @rbberger # tests unittest/* @akohlmey @rbberger @@ -130,7 +139,7 @@ unittest/* @akohlmey @rbberger cmake/* @junghans @rbberger cmake/Modules/Packages/USER-COLVARS.cmake @junghans @rbberger @giacomofiorin cmake/Modules/Packages/KIM.cmake @junghans @rbberger @ellio167 -cmake/presets/*.cmake @junghans @rbberger @akohlmey +cmake/presets/*.cmake @akohlmey # python python/* @rbberger @@ -142,6 +151,7 @@ fortran/* @akohlmey doc/utils/*/* @rbberger doc/Makefile @rbberger doc/README @rbberger +examples/plugin/* @akohlmey # for releases src/version.h @sjplimp From 7ba0d553e401bca779c892a0e9930c8df31b9a44 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 May 2021 18:34:33 -0400 Subject: [PATCH 104/125] correct C++ standard dependency of Kokkos in Package details summary --- doc/src/Packages_details.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index e70c20a60d..6ee9a56513 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -447,7 +447,7 @@ time via the "-sf kk" or "-suffix kk" :doc:`command-line switches ` :ref:`USER-INTEL `, and :ref:`USER-OMP ` packages, which have styles optimized for CPUs, KNLs, and GPUs. -You must have a C++11 compatible compiler to use this package. +You must have a C++14 compatible compiler to use this package. KOKKOS makes extensive use of advanced C++ features, which can expose compiler bugs, especially when compiling for maximum performance at high optimization levels. Please see the file From c0d13d064c65606410b09ae1aca51bb68cc2ce36 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 May 2021 18:35:15 -0400 Subject: [PATCH 105/125] since the new Intel compiler is LLVM based the _noalias macro needs to be defined like for GNU and Clang --- src/lmptype.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/lmptype.h b/src/lmptype.h index 90ba486559..7ebba0ba12 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -252,9 +252,9 @@ union ubuf { // declaration to lift aliasing restrictions -#if defined(__INTEL_LLVM_COMPILER) || defined(__INTEL_COMPILER) +#if defined(__INTEL_COMPILER) #define _noalias restrict -#elif defined(__GNUC__) +#elif defined(__GNUC__) || defined(__INTEL_LLVM_COMPILER) #define _noalias __restrict #else #define _noalias From d2fe5e6ec8cb8191c4b18241fe488a8581e257ed Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 May 2021 18:35:56 -0400 Subject: [PATCH 106/125] include compiler optimization with certain build types when using presets --- cmake/presets/clang.cmake | 10 +++++++++- cmake/presets/intel.cmake | 12 +++++++++++- cmake/presets/oneapi.cmake | 14 ++++++++++++-- 3 files changed, 32 insertions(+), 4 deletions(-) diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake index 47df6dcc6f..9ea077b14c 100644 --- a/cmake/presets/clang.cmake +++ b/cmake/presets/clang.cmake @@ -4,10 +4,18 @@ set(CMAKE_CXX_COMPILER "clang++" CACHE STRING "" FORCE) set(CMAKE_C_COMPILER "clang" CACHE STRING "" FORCE) set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_C_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_C_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE) + set(MPI_CXX "clang++" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) -unset(HAVE_OMP_H_INCLUDE CACHE) +unset(HAVE_OMP_H_INCLUDE CACHE) set(OpenMP_C "clang" CACHE STRING "" FORCE) set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE) set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) diff --git a/cmake/presets/intel.cmake b/cmake/presets/intel.cmake index d101a0f699..9baf873608 100644 --- a/cmake/presets/intel.cmake +++ b/cmake/presets/intel.cmake @@ -3,10 +3,20 @@ set(CMAKE_CXX_COMPILER "icpc" CACHE STRING "" FORCE) set(CMAKE_C_COMPILER "icc" CACHE STRING "" FORCE) set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_C_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_C_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE) + set(MPI_CXX "icpc" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) -unset(HAVE_OMP_H_INCLUDE CACHE) +unset(HAVE_OMP_H_INCLUDE CACHE) set(OpenMP_C "icc" CACHE STRING "" FORCE) set(OpenMP_C_FLAGS "-qopenmp" CACHE STRING "" FORCE) set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) diff --git a/cmake/presets/oneapi.cmake b/cmake/presets/oneapi.cmake index ef04167305..403494c409 100644 --- a/cmake/presets/oneapi.cmake +++ b/cmake/presets/oneapi.cmake @@ -1,12 +1,22 @@ -# preset that will enable the LLVM based Intel compilers with support for MPI and OpenMP (on Linux boxes) +# preset that will enable the LLVM based Intel compilers with support for MPI and OpenMP and Fortran (on Linux boxes) set(CMAKE_CXX_COMPILER "icpx" CACHE STRING "" FORCE) set(CMAKE_C_COMPILER "icx" CACHE STRING "" FORCE) set(CMAKE_Fortran_COMPILER "ifx" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_C_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_C_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE) + set(MPI_CXX "icpx" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) -unset(HAVE_OMP_H_INCLUDE CACHE) +unset(HAVE_OMP_H_INCLUDE CACHE) set(OpenMP_C "icx" CACHE STRING "" FORCE) set(OpenMP_C_FLAGS "-qopenmp" CACHE STRING "" FORCE) set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) From 5c9966989790715fa882aab56d37f771bcf46127 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 May 2021 11:53:35 -0400 Subject: [PATCH 107/125] silence PGI compiler warnings --- src/RIGID/fix_rigid_nh.cpp | 2 +- src/USER-BROWNIAN/fix_brownian_asphere.cpp | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp index aaaabdddf0..40e3c2d1c3 100644 --- a/src/RIGID/fix_rigid_nh.cpp +++ b/src/RIGID/fix_rigid_nh.cpp @@ -823,7 +823,7 @@ void FixRigidNH::nhc_press_integrate() double tb_mass = kt / (p_freq_max * p_freq_max); q_b[0] = dimension * dimension * tb_mass; - for (int i = 1; i < p_chain; i++) { + for (i = 1; i < p_chain; i++) { q_b[i] = tb_mass; f_eta_b[i] = q_b[i-1] * eta_dot_b[i-1] * eta_dot_b[i-1] - kt; f_eta_b[i] /= q_b[i]; diff --git a/src/USER-BROWNIAN/fix_brownian_asphere.cpp b/src/USER-BROWNIAN/fix_brownian_asphere.cpp index 7f5a09f4a5..7805179f9a 100644 --- a/src/USER-BROWNIAN/fix_brownian_asphere.cpp +++ b/src/USER-BROWNIAN/fix_brownian_asphere.cpp @@ -73,7 +73,6 @@ void FixBrownianAsphere::init() double f_rot[3]; double *quat; - int *ellipsoid = atom->ellipsoid; AtomVecEllipsoid::Bonus *bonus = avec->bonus; double Q[3][3]; From d9bcbe0e421a8dd0b92e19aba1c0c0c8957fbc2a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 May 2021 19:16:36 -0400 Subject: [PATCH 108/125] fix null pointer dereferences due to typos --- src/force.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/force.cpp b/src/force.cpp index 0f93f2eab1..0a53c462c1 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -449,7 +449,7 @@ Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag) if (lmp->suffix2) { sflag = 2; - std::string estyle = style + "/" + lmp->suffix; + std::string estyle = style + "/" + lmp->suffix2; if (angle_map->find(estyle) != angle_map->end()) { AngleCreator &angle_creator = (*angle_map)[estyle]; return angle_creator(lmp); @@ -679,7 +679,7 @@ KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag) } if (lmp->suffix2) { - sflag = 1; + sflag = 2; std::string estyle = style + "/" + lmp->suffix2; if (kspace_map->find(estyle) != kspace_map->end()) { KSpaceCreator &kspace_creator = (*kspace_map)[estyle]; From bf2d1db49da1426607692d7eb4c2e29e622b8911 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 22 May 2021 21:28:39 -0400 Subject: [PATCH 109/125] PGI compiler can handle restrict and aligned attributes --- src/lmptype.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/lmptype.h b/src/lmptype.h index 7ebba0ba12..9e25a00f18 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -244,7 +244,7 @@ union ubuf { #if defined(__INTEL_LLVM_COMPILER) || defined(__INTEL_COMPILER) #define _alignvar(expr, val) __declspec(align(val)) expr -#elif defined(__GNUC__) +#elif defined(__GNUC__) || defined(__PGI) #define _alignvar(expr, val) expr __attribute((aligned(val))) #else #define _alignvar(expr, val) expr @@ -252,7 +252,7 @@ union ubuf { // declaration to lift aliasing restrictions -#if defined(__INTEL_COMPILER) +#if defined(__INTEL_COMPILER) || defined(__PGI) #define _noalias restrict #elif defined(__GNUC__) || defined(__INTEL_LLVM_COMPILER) #define _noalias __restrict From d5f62a22b803acd05370df3d9abbddd1c9491574 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 May 2021 00:53:40 -0400 Subject: [PATCH 110/125] 64-bit integers are "long long" on windows, not "long" (which is 32-bit) --- src/PYTHON/python_compat.h | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/src/PYTHON/python_compat.h b/src/PYTHON/python_compat.h index 9263cd3e95..661a6aa23c 100644 --- a/src/PYTHON/python_compat.h +++ b/src/PYTHON/python_compat.h @@ -18,15 +18,31 @@ // Wrap API changes between Python 2 and 3 using macros #if PY_MAJOR_VERSION == 2 +#if defined(_MSC_VER) || defined(__MINGW32__) +#define PY_INT_FROM_LONG(X) PyLong_FromLongLong(X) +#else #define PY_INT_FROM_LONG(X) PyInt_FromLong(X) +#endif +#if defined(_MSC_VER) || defined(__MINGW32__) +#define PY_INT_AS_LONG(X) PyLong_AsLongLong(X) +#else #define PY_INT_AS_LONG(X) PyInt_AsLong(X) +#endif #define PY_STRING_FROM_STRING(X) PyString_FromString(X) #define PY_VOID_POINTER(X) PyCObject_FromVoidPtr((void *) X, nullptr) #define PY_STRING_AS_STRING(X) PyString_AsString(X) #elif PY_MAJOR_VERSION == 3 +#if defined(_MSC_VER) || defined(__MINGW32__) +#define PY_INT_FROM_LONG(X) PyLong_FromLongLong(X) +#else #define PY_INT_FROM_LONG(X) PyLong_FromLong(X) +#endif +#if defined(_MSC_VER) || defined(__MINGW32__) +#define PY_INT_AS_LONG(X) PyLong_AsLongLong(X) +#else #define PY_INT_AS_LONG(X) PyLong_AsLong(X) +#endif #define PY_STRING_FROM_STRING(X) PyUnicode_FromString(X) #define PY_VOID_POINTER(X) PyCapsule_New((void *) X, nullptr, nullptr) #define PY_STRING_AS_STRING(X) PyUnicode_AsUTF8(X) From ba854ec7c3980890a9b4a601dbb212a60dcd9866 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 May 2021 01:46:14 -0400 Subject: [PATCH 111/125] changes required to cross-compile unit tests for windows --- cmake/Modules/YAML.cmake | 18 +++++++++++++++--- unittest/cplusplus/test_lammps_class.cpp | 4 ++++ unittest/force-styles/CMakeLists.txt | 2 +- unittest/fortran/CMakeLists.txt | 1 + 4 files changed, 21 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/YAML.cmake b/cmake/Modules/YAML.cmake index c50773568c..77ee804111 100644 --- a/cmake/Modules/YAML.cmake +++ b/cmake/Modules/YAML.cmake @@ -6,15 +6,27 @@ set(YAML_MD5 "bb15429d8fb787e7d3f1c83ae129a999" CACHE STRING "MD5 checksum of li mark_as_advanced(YAML_URL) mark_as_advanced(YAML_MD5) +# support cross-compilation to windows +if(CMAKE_CROSSCOMPILING AND (CMAKE_SYSTEM_NAME STREQUAL "Windows")) + if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86") + set(YAML_CROSS_HOST --host=i686-mingw64) + elseif(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") + set(YAML_CROSS_HOST --host=x86_64-mingw64) + else() + message(FATAL_ERROR "Unsupported cross-compilation " + " for ${CMAKE_SYSTEM_NAME}/${CMAKE_SYSTEM_PROCESSOR}" + " on ${CMAKE_HOST_SYSTEM}/${CMAKE_HOST_SYSTEM_PROCESSOR}") + endif() +endif() + ExternalProject_Add(libyaml URL ${YAML_URL} URL_MD5 ${YAML_MD5} SOURCE_DIR "${CMAKE_BINARY_DIR}/yaml-src" BINARY_DIR "${CMAKE_BINARY_DIR}/yaml-build" CONFIGURE_COMMAND /configure ${CONFIGURE_REQUEST_PIC} - CXX=${CMAKE_CXX_COMPILER} - CC=${CMAKE_C_COMPILER} - --prefix= --disable-shared + CXX=${CMAKE_CXX_COMPILER} CC=${CMAKE_C_COMPILER} + --prefix= --disable-shared ${YAML_CROSS_HOST} BUILD_BYPRODUCTS /lib/libyaml${CMAKE_STATIC_LIBRARY_SUFFIX} TEST_COMMAND "") diff --git a/unittest/cplusplus/test_lammps_class.cpp b/unittest/cplusplus/test_lammps_class.cpp index 04ad403db6..5288cfc2b6 100644 --- a/unittest/cplusplus/test_lammps_class.cpp +++ b/unittest/cplusplus/test_lammps_class.cpp @@ -362,7 +362,11 @@ TEST(LAMMPS_init, NoOpenMP) FILE *fp = fopen("in.lammps_class_noomp", "w"); fputs("\n", fp); fclose(fp); +#if defined(__WIN32) + _putenv("OMP_NUM_THREADS"); +#else unsetenv("OMP_NUM_THREADS"); +#endif const char *args[] = {"LAMMPS_init", "-in", "in.lammps_class_noomp", "-log", "none", "-nocite"}; char **argv = (char **)args; diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 2c0977397a..86b0f4fdaf 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -26,7 +26,7 @@ set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests) add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp) target_compile_definitions(style_tests PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER}) target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR}) -target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml) +target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml lammps) if(BUILD_MPI) target_link_libraries(style_tests PUBLIC MPI::MPI_CXX) else() diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt index fe63802e8b..9bd6c8f419 100644 --- a/unittest/fortran/CMakeLists.txt +++ b/unittest/fortran/CMakeLists.txt @@ -7,6 +7,7 @@ endif() include(CheckLanguage) check_language(Fortran) if(CMAKE_Fortran_COMPILER) + enable_language(C) enable_language(Fortran) get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE) if(BUILD_MPI) From 53164321c901289a2f7f3d9157c97904f779f669 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 May 2021 03:37:58 -0400 Subject: [PATCH 112/125] silence CMake warnings with CMake 3.19 and later when cross compiling --- cmake/CMakeLists.txt | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b1cbf33c41..ecc5a84352 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -7,6 +7,11 @@ cmake_minimum_required(VERSION 3.10) if(POLICY CMP0074) cmake_policy(SET CMP0074 NEW) endif() +# set policy to silence warnings about missing executable permissions in +# pythonx.y-config when cross-compiling. review occasionally if it may be set to NEW +if (POLICY CMP0109) + cmake_policy(SET CMP0109 OLD) +endif() ######################################## project(lammps CXX) From 0b538b1922f7f327f6ac5fd4b091960ffec28c34 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 May 2021 19:31:51 -0400 Subject: [PATCH 113/125] add tool to fix LAMMPS homepage URLs --- cmake/Modules/CodingStandard.cmake | 10 +++ doc/src/Build_development.rst | 28 ++++-- tools/coding_standard/homepage.py | 131 +++++++++++++++++++++++++++++ 3 files changed, 161 insertions(+), 8 deletions(-) create mode 100644 tools/coding_standard/homepage.py diff --git a/cmake/Modules/CodingStandard.cmake b/cmake/Modules/CodingStandard.cmake index 646bdcdd4a..6bb607be12 100644 --- a/cmake/Modules/CodingStandard.cmake +++ b/cmake/Modules/CodingStandard.cmake @@ -15,6 +15,11 @@ if(Python3_EXECUTABLE) ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/whitespace.py . WORKING_DIRECTORY ${LAMMPS_DIR} COMMENT "Check for whitespace errors") + add_custom_target( + check-homepage + ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/homepage.py . + WORKING_DIRECTORY ${LAMMPS_DIR} + COMMENT "Check for homepage URL errors") add_custom_target( check-permissions ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/permissions.py . @@ -25,6 +30,11 @@ if(Python3_EXECUTABLE) ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/whitespace.py -f . WORKING_DIRECTORY ${LAMMPS_DIR} COMMENT "Fix whitespace errors") + add_custom_target( + fix-homepage + ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/homepage.py -f . + WORKING_DIRECTORY ${LAMMPS_DIR} + COMMENT "Fix homepage URL errors") add_custom_target( fix-permissions ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/permissions.py -f . diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 9c5f5ea61e..2707e1fce8 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -447,12 +447,24 @@ The following options are available. .. code-block:: bash - make check-whitespace # generate coverage report in HTML format - make fix-whitespace # generate coverage report in XML format - make check-permissions # delete folder with HTML format coverage report - make fix-permissions # delete all collected coverage data and HTML output + make check-whitespace # search for files with whitespace issues + make fix-whitespace # correct whitespace issues in files + make check-homepage # search for files with old LAMMPS homepage URLs + make fix-homepage # correct LAMMPS homepage URLs in files + make check-permissions # search for files with permissions issues + make fix-permissions # correct permissions issues in files -For the code in the ``unittest`` tree we are using the `clang-format` -tool (Clang version 8.0 or later is required). If available, the source -code files in the ``unittest`` tree can be updated to conform to the -formatting settings using ``make format-tests``. +For the code in the ``unittest`` and ``src`` trees we are transitioning +to use the `clang-format` tool to assist with having a consistent source +code style. The `clang-format` command bundled with Clang version 8.0 +or later is required. The configuration is in files ``.clang-format`` +in the respective folders. Since the modifications from `clang-format` +can be significant and - especially for "legacy style code" - also is +not always improving readability, a large number of files currently have +a ``// clang-format off`` at the top, which will disable the processing. +Over time, files will be refactored and updated to that `clang-format` +may be applied to them (at least in part). + +If `clang-format` is available, the source code files in the ``unittest`` +tree can be updated to conform to the formatting settings using +``make format-tests`` and the files in ``src`` with ``make format-src``. diff --git a/tools/coding_standard/homepage.py b/tools/coding_standard/homepage.py new file mode 100644 index 0000000000..66a92672c7 --- /dev/null +++ b/tools/coding_standard/homepage.py @@ -0,0 +1,131 @@ +#!/usr/bin/env python3 +# Utility for detecting incorrect LAMMPS homepage URLs +# +# Written by Richard Berger (Temple University) +import os +import sys +import glob +import re +import yaml +import argparse +import shutil + +DEFAULT_CONFIG = """ +recursive: true +include: + - cmake/** + - doc + - doc/src/** + - python + - src/** + - tools/coding_standard +patterns: + - "*.c" + - "*.cmake" + - "*.cpp" + - "*.h" + - "*.md" + - "*.py" + - "*.rst" + - "*.sh" + - ".gitignore" + - "README" + - "requirements.txt" +""" + +def check_homepage(f): + pattern = re.compile(r'.*lammps.sandia.gov.*') + lineno = 1 + errors = set() + + for line in f: + if pattern.match(line): + errors.add(lineno) + lineno += 1 + + return errors + +def check_file(path): + if path.find('homepage.py') >= 0: return { 'homepage_errors' : '' } + encoding = 'UTF-8' + whitespace_errors = set() + try: + with open(path, 'r') as f: + homepage_errors = check_homepage(f) + except UnicodeDecodeError: + encoding = 'ISO-8859-1' + try: + with open(path, 'r', encoding=encoding) as f: + homepage_errors = check_homepage(f) + except Exception: + encoding = 'unknown' + + return { + 'homepage_errors': homepage_errors, + 'encoding': encoding + } + +def fix_file(path, check_result): + if path.find('homepage.py') >= 0: return + newfile = path + ".modified" + with open(newfile, 'w', encoding='UTF-8') as out: + with open(path, 'r', encoding=check_result['encoding']) as src: + for line in src: + newline = line.replace("lammps.sandia.gov/doc/","docs.lammps.org/") + newline = newline.replace("http://lammps.sandia.gov,","https://www.lammps.org/") + newline = newline.replace("lammps.sandia.gov","www.lammps.org") + print(newline, end='', file=out) + shutil.copymode(path, newfile) + shutil.move(newfile, path) + +def check_folder(directory, config, fix=False, verbose=False): + success = True + files = [] + + for base_path in config['include']: + for pattern in config['patterns']: + path = os.path.join(directory, base_path, pattern) + files += glob.glob(path, recursive=config['recursive']) + + for f in files: + path = os.path.normpath(f) + + if verbose: + print("Checking file:", path) + + result = check_file(path) + + has_resolvable_errors = False + + for lineno in result['homepage_errors']: + print("[Error] Incorrect LAMMPS homepage @ {}:{}".format(path, lineno)) + has_resolvable_errors = True + + if has_resolvable_errors: + if fix: + print("Applying automatic fixes to file:", path) + fix_file(path, result) + else: + success = False + + return success + +def main(): + parser = argparse.ArgumentParser(description='Utility for detecting and fixing whitespace issues in LAMMPS') + parser.add_argument('-c', '--config', metavar='CONFIG_FILE', help='location of a optional configuration file') + parser.add_argument('-f', '--fix', action='store_true', help='automatically fix URLs') + parser.add_argument('-v', '--verbose', action='store_true', help='verbose output') + parser.add_argument('DIRECTORY', help='directory that should be checked') + args = parser.parse_args() + + if args.config: + with open(args.config, 'r') as cfile: + config = yaml.load(cfile, Loader=yaml.FullLoader) + else: + config = yaml.load(DEFAULT_CONFIG, Loader=yaml.FullLoader) + + if not check_folder(args.DIRECTORY, config, args.fix, args.verbose): + sys.exit(1) + +if __name__ == "__main__": + main() From 09c19a936b4a66ec473396bf4222f0419302b755 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 14:17:12 -0400 Subject: [PATCH 114/125] update URLs in source code and manual --- doc/README | 13 ++-- doc/src/Build_manual.rst | 6 +- doc/src/Errors_bugs.rst | 6 +- doc/src/Errors_common.rst | 2 +- doc/src/Errors_messages.rst | 2 +- doc/src/Examples.rst | 6 +- doc/src/Howto.rst | 2 +- doc/src/Howto_wsl.rst | 2 +- doc/src/Install_git.rst | 2 +- doc/src/Install_patch.rst | 2 +- doc/src/Install_tarball.rst | 8 +-- doc/src/Intro_authors.rst | 6 +- doc/src/Intro_citing.rst | 4 +- doc/src/Intro_nonfeatures.rst | 4 +- doc/src/Intro_overview.rst | 4 +- doc/src/Intro_website.rst | 40 ++++++------ doc/src/Manual.rst | 6 +- doc/src/Manual_version.rst | 2 +- doc/src/Modify_contribute.rst | 14 ++--- doc/src/Packages_details.rst | 62 +++++++++---------- doc/src/Packages_standard.rst | 6 +- doc/src/Packages_user.rst | 4 +- doc/src/Speed.rst | 2 +- doc/src/Speed_bench.rst | 8 +-- doc/src/Speed_gpu.rst | 2 +- doc/src/Speed_kokkos.rst | 2 +- doc/src/Speed_packages.rst | 2 +- doc/src/Tools.rst | 6 +- doc/src/fix_wall_gran_region.rst | 2 +- python/install.py | 2 +- python/setup.py | 2 +- src/ASPHERE/compute_erotate_asphere.cpp | 2 +- src/ASPHERE/compute_erotate_asphere.h | 2 +- src/ASPHERE/compute_temp_asphere.cpp | 2 +- src/ASPHERE/compute_temp_asphere.h | 2 +- src/ASPHERE/fix_nh_asphere.cpp | 2 +- src/ASPHERE/fix_nh_asphere.h | 2 +- src/ASPHERE/fix_nph_asphere.cpp | 2 +- src/ASPHERE/fix_nph_asphere.h | 2 +- src/ASPHERE/fix_npt_asphere.cpp | 2 +- src/ASPHERE/fix_npt_asphere.h | 2 +- src/ASPHERE/fix_nve_asphere.cpp | 2 +- src/ASPHERE/fix_nve_asphere.h | 2 +- src/ASPHERE/fix_nve_asphere_noforce.cpp | 2 +- src/ASPHERE/fix_nve_asphere_noforce.h | 2 +- src/ASPHERE/fix_nve_line.cpp | 2 +- src/ASPHERE/fix_nve_line.h | 2 +- src/ASPHERE/fix_nve_tri.cpp | 2 +- src/ASPHERE/fix_nve_tri.h | 2 +- src/ASPHERE/fix_nvt_asphere.cpp | 2 +- src/ASPHERE/fix_nvt_asphere.h | 2 +- src/ASPHERE/pair_gayberne.cpp | 2 +- src/ASPHERE/pair_gayberne.h | 2 +- src/ASPHERE/pair_line_lj.cpp | 2 +- src/ASPHERE/pair_line_lj.h | 2 +- src/ASPHERE/pair_resquared.cpp | 2 +- src/ASPHERE/pair_resquared.h | 2 +- src/ASPHERE/pair_tri_lj.cpp | 2 +- src/ASPHERE/pair_tri_lj.h | 2 +- src/BODY/body_nparticle.cpp | 2 +- src/BODY/body_nparticle.h | 2 +- src/BODY/body_rounded_polygon.cpp | 2 +- src/BODY/body_rounded_polygon.h | 2 +- src/BODY/body_rounded_polyhedron.cpp | 2 +- src/BODY/body_rounded_polyhedron.h | 2 +- src/BODY/compute_body_local.cpp | 2 +- src/BODY/compute_body_local.h | 2 +- src/BODY/compute_temp_body.cpp | 2 +- src/BODY/compute_temp_body.h | 2 +- src/BODY/fix_nh_body.cpp | 2 +- src/BODY/fix_nh_body.h | 2 +- src/BODY/fix_nph_body.cpp | 2 +- src/BODY/fix_nph_body.h | 2 +- src/BODY/fix_npt_body.cpp | 2 +- src/BODY/fix_npt_body.h | 2 +- src/BODY/fix_nve_body.cpp | 2 +- src/BODY/fix_nve_body.h | 2 +- src/BODY/fix_nvt_body.cpp | 2 +- src/BODY/fix_nvt_body.h | 2 +- src/BODY/fix_wall_body_polygon.cpp | 2 +- src/BODY/fix_wall_body_polygon.h | 2 +- src/BODY/fix_wall_body_polyhedron.cpp | 2 +- src/BODY/fix_wall_body_polyhedron.h | 2 +- src/BODY/pair_body_nparticle.cpp | 2 +- src/BODY/pair_body_nparticle.h | 2 +- src/BODY/pair_body_rounded_polygon.cpp | 2 +- src/BODY/pair_body_rounded_polygon.h | 2 +- src/BODY/pair_body_rounded_polyhedron.cpp | 2 +- src/BODY/pair_body_rounded_polyhedron.h | 2 +- src/CLASS2/angle_class2.cpp | 2 +- src/CLASS2/angle_class2.h | 2 +- src/CLASS2/bond_class2.cpp | 2 +- src/CLASS2/bond_class2.h | 2 +- src/CLASS2/dihedral_class2.cpp | 2 +- src/CLASS2/dihedral_class2.h | 2 +- src/CLASS2/improper_class2.cpp | 2 +- src/CLASS2/improper_class2.h | 2 +- src/CLASS2/pair_lj_class2.cpp | 2 +- src/CLASS2/pair_lj_class2.h | 2 +- src/CLASS2/pair_lj_class2_coul_cut.cpp | 2 +- src/CLASS2/pair_lj_class2_coul_cut.h | 2 +- src/CLASS2/pair_lj_class2_coul_long.cpp | 2 +- src/CLASS2/pair_lj_class2_coul_long.h | 2 +- src/COLLOID/fix_wall_colloid.cpp | 2 +- src/COLLOID/fix_wall_colloid.h | 2 +- src/COLLOID/pair_brownian.cpp | 2 +- src/COLLOID/pair_brownian.h | 2 +- src/COLLOID/pair_brownian_poly.cpp | 2 +- src/COLLOID/pair_brownian_poly.h | 2 +- src/COLLOID/pair_colloid.cpp | 2 +- src/COLLOID/pair_colloid.h | 2 +- src/COLLOID/pair_lubricate.cpp | 2 +- src/COLLOID/pair_lubricate.h | 2 +- src/COLLOID/pair_lubricateU.cpp | 2 +- src/COLLOID/pair_lubricateU.h | 2 +- src/COLLOID/pair_lubricateU_poly.cpp | 2 +- src/COLLOID/pair_lubricateU_poly.h | 2 +- src/COLLOID/pair_lubricate_poly.cpp | 2 +- src/COLLOID/pair_lubricate_poly.h | 2 +- src/COLLOID/pair_yukawa_colloid.cpp | 2 +- src/COLLOID/pair_yukawa_colloid.h | 2 +- src/COMPRESS/dump_atom_gz.cpp | 2 +- src/COMPRESS/dump_atom_gz.h | 2 +- src/COMPRESS/dump_atom_zstd.cpp | 2 +- src/COMPRESS/dump_atom_zstd.h | 2 +- src/COMPRESS/dump_cfg_gz.cpp | 2 +- src/COMPRESS/dump_cfg_gz.h | 2 +- src/COMPRESS/dump_cfg_zstd.cpp | 2 +- src/COMPRESS/dump_cfg_zstd.h | 2 +- src/COMPRESS/dump_custom_gz.cpp | 2 +- src/COMPRESS/dump_custom_gz.h | 2 +- src/COMPRESS/dump_custom_zstd.cpp | 2 +- src/COMPRESS/dump_custom_zstd.h | 2 +- src/COMPRESS/dump_local_gz.cpp | 2 +- src/COMPRESS/dump_local_gz.h | 2 +- src/COMPRESS/dump_local_zstd.cpp | 2 +- src/COMPRESS/dump_local_zstd.h | 2 +- src/COMPRESS/dump_xyz_gz.cpp | 2 +- src/COMPRESS/dump_xyz_gz.h | 2 +- src/COMPRESS/dump_xyz_zstd.cpp | 2 +- src/COMPRESS/dump_xyz_zstd.h | 2 +- src/COMPRESS/gz_file_writer.cpp | 2 +- src/COMPRESS/gz_file_writer.h | 2 +- src/COMPRESS/zstd_file_writer.cpp | 2 +- src/COMPRESS/zstd_file_writer.h | 2 +- src/CORESHELL/compute_temp_cs.cpp | 2 +- src/CORESHELL/compute_temp_cs.h | 2 +- src/CORESHELL/pair_born_coul_dsf_cs.cpp | 2 +- src/CORESHELL/pair_born_coul_dsf_cs.h | 2 +- src/CORESHELL/pair_born_coul_long_cs.cpp | 2 +- src/CORESHELL/pair_born_coul_long_cs.h | 2 +- src/CORESHELL/pair_born_coul_wolf_cs.cpp | 2 +- src/CORESHELL/pair_born_coul_wolf_cs.h | 2 +- src/CORESHELL/pair_buck_coul_long_cs.cpp | 2 +- src/CORESHELL/pair_buck_coul_long_cs.h | 2 +- src/CORESHELL/pair_coul_long_cs.cpp | 2 +- src/CORESHELL/pair_coul_long_cs.h | 2 +- src/CORESHELL/pair_coul_wolf_cs.cpp | 2 +- src/CORESHELL/pair_coul_wolf_cs.h | 2 +- src/CORESHELL/pair_lj_class2_coul_long_cs.cpp | 2 +- src/CORESHELL/pair_lj_class2_coul_long_cs.h | 2 +- src/CORESHELL/pair_lj_cut_coul_long_cs.cpp | 2 +- src/CORESHELL/pair_lj_cut_coul_long_cs.h | 2 +- src/DIPOLE/atom_vec_dipole.cpp | 2 +- src/DIPOLE/atom_vec_dipole.h | 2 +- src/DIPOLE/pair_lj_cut_dipole_cut.cpp | 2 +- src/DIPOLE/pair_lj_cut_dipole_cut.h | 2 +- src/DIPOLE/pair_lj_cut_dipole_long.cpp | 2 +- src/DIPOLE/pair_lj_long_dipole_long.cpp | 2 +- src/DIPOLE/pair_lj_long_dipole_long.h | 2 +- src/GPU/fix_gpu.cpp | 2 +- src/GPU/fix_gpu.h | 2 +- src/GPU/fix_nh_gpu.cpp | 2 +- src/GPU/fix_nh_gpu.h | 2 +- src/GPU/fix_npt_gpu.cpp | 2 +- src/GPU/fix_npt_gpu.h | 2 +- src/GPU/fix_nve_asphere_gpu.cpp | 2 +- src/GPU/fix_nve_asphere_gpu.h | 2 +- src/GPU/fix_nve_gpu.cpp | 2 +- src/GPU/fix_nve_gpu.h | 2 +- src/GPU/fix_nvt_gpu.cpp | 2 +- src/GPU/fix_nvt_gpu.h | 2 +- src/GPU/gpu_extra.h | 2 +- src/GPU/pair_beck_gpu.cpp | 2 +- src/GPU/pair_beck_gpu.h | 2 +- src/GPU/pair_born_coul_long_cs_gpu.cpp | 2 +- src/GPU/pair_born_coul_long_cs_gpu.h | 2 +- src/GPU/pair_born_coul_long_gpu.cpp | 2 +- src/GPU/pair_born_coul_long_gpu.h | 2 +- src/GPU/pair_born_coul_wolf_cs_gpu.cpp | 2 +- src/GPU/pair_born_coul_wolf_cs_gpu.h | 2 +- src/GPU/pair_born_coul_wolf_gpu.cpp | 2 +- src/GPU/pair_born_coul_wolf_gpu.h | 2 +- src/GPU/pair_born_gpu.cpp | 2 +- src/GPU/pair_born_gpu.h | 2 +- src/GPU/pair_buck_coul_cut_gpu.cpp | 2 +- src/GPU/pair_buck_coul_cut_gpu.h | 2 +- src/GPU/pair_buck_coul_long_gpu.cpp | 2 +- src/GPU/pair_buck_coul_long_gpu.h | 2 +- src/GPU/pair_buck_gpu.cpp | 2 +- src/GPU/pair_buck_gpu.h | 2 +- src/GPU/pair_colloid_gpu.cpp | 2 +- src/GPU/pair_colloid_gpu.h | 2 +- src/GPU/pair_coul_cut_gpu.cpp | 2 +- src/GPU/pair_coul_cut_gpu.h | 2 +- src/GPU/pair_coul_debye_gpu.cpp | 2 +- src/GPU/pair_coul_debye_gpu.h | 2 +- src/GPU/pair_coul_dsf_gpu.cpp | 2 +- src/GPU/pair_coul_dsf_gpu.h | 2 +- src/GPU/pair_coul_long_cs_gpu.cpp | 2 +- src/GPU/pair_coul_long_cs_gpu.h | 2 +- src/GPU/pair_coul_long_gpu.cpp | 2 +- src/GPU/pair_coul_long_gpu.h | 2 +- src/GPU/pair_dpd_gpu.cpp | 2 +- src/GPU/pair_dpd_gpu.h | 2 +- src/GPU/pair_dpd_tstat_gpu.cpp | 2 +- src/GPU/pair_dpd_tstat_gpu.h | 2 +- src/GPU/pair_eam_alloy_gpu.cpp | 2 +- src/GPU/pair_eam_alloy_gpu.h | 2 +- src/GPU/pair_eam_fs_gpu.cpp | 2 +- src/GPU/pair_eam_fs_gpu.h | 2 +- src/GPU/pair_eam_gpu.cpp | 2 +- src/GPU/pair_eam_gpu.h | 2 +- src/GPU/pair_gauss_gpu.cpp | 2 +- src/GPU/pair_gauss_gpu.h | 2 +- src/GPU/pair_gayberne_gpu.cpp | 2 +- src/GPU/pair_gayberne_gpu.h | 2 +- src/GPU/pair_lj96_cut_gpu.cpp | 2 +- src/GPU/pair_lj96_cut_gpu.h | 2 +- src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp | 2 +- src/GPU/pair_lj_charmm_coul_charmm_gpu.h | 2 +- src/GPU/pair_lj_charmm_coul_long_gpu.cpp | 2 +- src/GPU/pair_lj_charmm_coul_long_gpu.h | 2 +- src/GPU/pair_lj_class2_coul_long_gpu.cpp | 2 +- src/GPU/pair_lj_class2_coul_long_gpu.h | 2 +- src/GPU/pair_lj_class2_gpu.cpp | 2 +- src/GPU/pair_lj_class2_gpu.h | 2 +- src/GPU/pair_lj_cubic_gpu.cpp | 2 +- src/GPU/pair_lj_cubic_gpu.h | 2 +- src/GPU/pair_lj_cut_coul_cut_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_cut_gpu.h | 2 +- src/GPU/pair_lj_cut_coul_debye_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_debye_gpu.h | 2 +- src/GPU/pair_lj_cut_coul_dsf_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_dsf_gpu.h | 2 +- src/GPU/pair_lj_cut_coul_long_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_long_gpu.h | 2 +- src/GPU/pair_lj_cut_coul_msm_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_msm_gpu.h | 2 +- src/GPU/pair_lj_cut_dipole_cut_gpu.cpp | 2 +- src/GPU/pair_lj_cut_dipole_cut_gpu.h | 2 +- src/GPU/pair_lj_cut_dipole_long_gpu.cpp | 2 +- src/GPU/pair_lj_cut_dipole_long_gpu.h | 2 +- src/GPU/pair_lj_cut_gpu.cpp | 2 +- src/GPU/pair_lj_cut_gpu.h | 2 +- src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 2 +- src/GPU/pair_lj_cut_tip4p_long_gpu.h | 2 +- src/GPU/pair_lj_expand_coul_long_gpu.cpp | 2 +- src/GPU/pair_lj_expand_coul_long_gpu.h | 2 +- src/GPU/pair_lj_expand_gpu.cpp | 2 +- src/GPU/pair_lj_expand_gpu.h | 2 +- src/GPU/pair_lj_gromacs_gpu.cpp | 2 +- src/GPU/pair_lj_gromacs_gpu.h | 2 +- src/GPU/pair_lj_sdk_coul_long_gpu.cpp | 2 +- src/GPU/pair_lj_sdk_coul_long_gpu.h | 2 +- src/GPU/pair_lj_sdk_gpu.cpp | 2 +- src/GPU/pair_lj_sdk_gpu.h | 2 +- src/GPU/pair_lj_sf_dipole_sf_gpu.cpp | 2 +- src/GPU/pair_lj_sf_dipole_sf_gpu.h | 2 +- src/GPU/pair_lj_smooth_gpu.cpp | 2 +- src/GPU/pair_lj_smooth_gpu.h | 2 +- src/GPU/pair_mie_cut_gpu.cpp | 2 +- src/GPU/pair_mie_cut_gpu.h | 2 +- src/GPU/pair_morse_gpu.cpp | 2 +- src/GPU/pair_morse_gpu.h | 2 +- src/GPU/pair_resquared_gpu.cpp | 2 +- src/GPU/pair_resquared_gpu.h | 2 +- src/GPU/pair_soft_gpu.cpp | 2 +- src/GPU/pair_soft_gpu.h | 2 +- src/GPU/pair_sw_gpu.cpp | 2 +- src/GPU/pair_sw_gpu.h | 2 +- src/GPU/pair_table_gpu.cpp | 2 +- src/GPU/pair_table_gpu.h | 2 +- src/GPU/pair_tersoff_gpu.cpp | 2 +- src/GPU/pair_tersoff_gpu.h | 2 +- src/GPU/pair_tersoff_mod_gpu.cpp | 2 +- src/GPU/pair_tersoff_mod_gpu.h | 2 +- src/GPU/pair_tersoff_zbl_gpu.cpp | 2 +- src/GPU/pair_tersoff_zbl_gpu.h | 2 +- src/GPU/pair_ufm_gpu.cpp | 2 +- src/GPU/pair_ufm_gpu.h | 2 +- src/GPU/pair_vashishta_gpu.cpp | 2 +- src/GPU/pair_vashishta_gpu.h | 2 +- src/GPU/pair_yukawa_colloid_gpu.cpp | 2 +- src/GPU/pair_yukawa_colloid_gpu.h | 2 +- src/GPU/pair_yukawa_gpu.cpp | 2 +- src/GPU/pair_yukawa_gpu.h | 2 +- src/GPU/pair_zbl_gpu.cpp | 2 +- src/GPU/pair_zbl_gpu.h | 2 +- src/GPU/pppm_gpu.cpp | 2 +- src/GPU/pppm_gpu.h | 2 +- src/GRANULAR/fix_freeze.cpp | 2 +- src/GRANULAR/fix_freeze.h | 2 +- src/GRANULAR/fix_pour.cpp | 2 +- src/GRANULAR/fix_pour.h | 2 +- src/GRANULAR/fix_wall_gran.cpp | 2 +- src/GRANULAR/fix_wall_gran.h | 2 +- src/GRANULAR/fix_wall_gran_region.cpp | 2 +- src/GRANULAR/fix_wall_gran_region.h | 2 +- src/GRANULAR/pair_gran_hertz_history.cpp | 2 +- src/GRANULAR/pair_gran_hertz_history.h | 2 +- src/GRANULAR/pair_gran_hooke.cpp | 2 +- src/GRANULAR/pair_gran_hooke.h | 2 +- src/GRANULAR/pair_gran_hooke_history.cpp | 2 +- src/GRANULAR/pair_gran_hooke_history.h | 2 +- src/GRANULAR/pair_granular.cpp | 2 +- src/GRANULAR/pair_granular.h | 2 +- src/KIM/fix_store_kim.cpp | 2 +- src/KIM/fix_store_kim.h | 2 +- src/KIM/kim_command.cpp | 2 +- src/KIM/kim_command.h | 2 +- src/KIM/kim_init.cpp | 2 +- src/KIM/kim_init.h | 2 +- src/KIM/kim_interactions.cpp | 2 +- src/KIM/kim_interactions.h | 2 +- src/KIM/kim_param.cpp | 2 +- src/KIM/kim_param.h | 2 +- src/KIM/kim_property.cpp | 2 +- src/KIM/kim_property.h | 2 +- src/KIM/kim_query.cpp | 2 +- src/KIM/kim_query.h | 2 +- src/KIM/kim_units.cpp | 2 +- src/KIM/kim_units.h | 2 +- src/KIM/pair_kim.cpp | 2 +- src/KIM/pair_kim.h | 2 +- src/KOKKOS/angle_charmm_kokkos.cpp | 2 +- src/KOKKOS/angle_charmm_kokkos.h | 2 +- src/KOKKOS/angle_class2_kokkos.cpp | 2 +- src/KOKKOS/angle_class2_kokkos.h | 2 +- src/KOKKOS/angle_cosine_kokkos.cpp | 2 +- src/KOKKOS/angle_cosine_kokkos.h | 2 +- src/KOKKOS/angle_harmonic_kokkos.cpp | 2 +- src/KOKKOS/angle_harmonic_kokkos.h | 2 +- src/KOKKOS/atom_kokkos.cpp | 2 +- src/KOKKOS/atom_kokkos.h | 2 +- src/KOKKOS/atom_vec_angle_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_angle_kokkos.h | 2 +- src/KOKKOS/atom_vec_atomic_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_atomic_kokkos.h | 2 +- src/KOKKOS/atom_vec_bond_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_bond_kokkos.h | 2 +- src/KOKKOS/atom_vec_charge_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_charge_kokkos.h | 2 +- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_dpd_kokkos.h | 2 +- src/KOKKOS/atom_vec_full_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_full_kokkos.h | 2 +- src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_hybrid_kokkos.h | 2 +- src/KOKKOS/atom_vec_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_kokkos.h | 2 +- src/KOKKOS/atom_vec_molecular_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_molecular_kokkos.h | 2 +- src/KOKKOS/atom_vec_sphere_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_sphere_kokkos.h | 2 +- src/KOKKOS/atom_vec_spin_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_spin_kokkos.h | 2 +- src/KOKKOS/bond_class2_kokkos.cpp | 2 +- src/KOKKOS/bond_class2_kokkos.h | 2 +- src/KOKKOS/bond_fene_kokkos.cpp | 2 +- src/KOKKOS/bond_fene_kokkos.h | 2 +- src/KOKKOS/bond_harmonic_kokkos.cpp | 2 +- src/KOKKOS/bond_harmonic_kokkos.h | 2 +- src/KOKKOS/comm_kokkos.cpp | 2 +- src/KOKKOS/comm_kokkos.h | 2 +- src/KOKKOS/comm_tiled_kokkos.cpp | 2 +- src/KOKKOS/comm_tiled_kokkos.h | 2 +- src/KOKKOS/compute_coord_atom_kokkos.cpp | 2 +- src/KOKKOS/compute_coord_atom_kokkos.h | 2 +- .../compute_orientorder_atom_kokkos.cpp | 2 +- src/KOKKOS/compute_orientorder_atom_kokkos.h | 2 +- src/KOKKOS/compute_temp_kokkos.cpp | 2 +- src/KOKKOS/compute_temp_kokkos.h | 2 +- src/KOKKOS/dihedral_charmm_kokkos.cpp | 2 +- src/KOKKOS/dihedral_charmm_kokkos.h | 2 +- src/KOKKOS/dihedral_class2_kokkos.cpp | 2 +- src/KOKKOS/dihedral_class2_kokkos.h | 2 +- src/KOKKOS/dihedral_harmonic_kokkos.cpp | 2 +- src/KOKKOS/dihedral_harmonic_kokkos.h | 2 +- src/KOKKOS/dihedral_opls_kokkos.cpp | 2 +- src/KOKKOS/dihedral_opls_kokkos.h | 2 +- src/KOKKOS/domain_kokkos.cpp | 2 +- src/KOKKOS/domain_kokkos.h | 2 +- src/KOKKOS/fft3d_kokkos.cpp | 2 +- src/KOKKOS/fft3d_kokkos.h | 2 +- src/KOKKOS/fftdata_kokkos.h | 2 +- src/KOKKOS/fix_deform_kokkos.cpp | 2 +- src/KOKKOS/fix_deform_kokkos.h | 2 +- src/KOKKOS/fix_dpd_energy_kokkos.cpp | 2 +- src/KOKKOS/fix_dpd_energy_kokkos.h | 2 +- src/KOKKOS/fix_enforce2d_kokkos.cpp | 2 +- src/KOKKOS/fix_enforce2d_kokkos.h | 2 +- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 2 +- src/KOKKOS/fix_eos_table_rx_kokkos.h | 2 +- src/KOKKOS/fix_freeze_kokkos.cpp | 2 +- src/KOKKOS/fix_freeze_kokkos.h | 2 +- src/KOKKOS/fix_gravity_kokkos.cpp | 2 +- src/KOKKOS/fix_gravity_kokkos.h | 2 +- src/KOKKOS/fix_langevin_kokkos.cpp | 2 +- src/KOKKOS/fix_langevin_kokkos.h | 2 +- src/KOKKOS/fix_minimize_kokkos.cpp | 2 +- src/KOKKOS/fix_minimize_kokkos.h | 2 +- src/KOKKOS/fix_momentum_kokkos.cpp | 2 +- src/KOKKOS/fix_momentum_kokkos.h | 2 +- src/KOKKOS/fix_neigh_history_kokkos.cpp | 2 +- src/KOKKOS/fix_neigh_history_kokkos.h | 2 +- src/KOKKOS/fix_nh_kokkos.cpp | 2 +- src/KOKKOS/fix_nh_kokkos.h | 2 +- src/KOKKOS/fix_nph_kokkos.cpp | 2 +- src/KOKKOS/fix_nph_kokkos.h | 2 +- src/KOKKOS/fix_npt_kokkos.cpp | 2 +- src/KOKKOS/fix_npt_kokkos.h | 2 +- src/KOKKOS/fix_nve_kokkos.cpp | 2 +- src/KOKKOS/fix_nve_kokkos.h | 2 +- src/KOKKOS/fix_nve_sphere_kokkos.cpp | 2 +- src/KOKKOS/fix_nve_sphere_kokkos.h | 2 +- src/KOKKOS/fix_nvt_kokkos.cpp | 2 +- src/KOKKOS/fix_nvt_kokkos.h | 2 +- src/KOKKOS/fix_property_atom_kokkos.cpp | 2 +- src/KOKKOS/fix_property_atom_kokkos.h | 2 +- src/KOKKOS/fix_qeq_reax_kokkos.cpp | 2 +- src/KOKKOS/fix_qeq_reax_kokkos.h | 2 +- src/KOKKOS/fix_reaxc_bonds_kokkos.cpp | 2 +- src/KOKKOS/fix_reaxc_bonds_kokkos.h | 2 +- src/KOKKOS/fix_reaxc_species_kokkos.cpp | 2 +- src/KOKKOS/fix_reaxc_species_kokkos.h | 2 +- src/KOKKOS/fix_rx_kokkos.cpp | 2 +- src/KOKKOS/fix_rx_kokkos.h | 2 +- src/KOKKOS/fix_setforce_kokkos.cpp | 2 +- src/KOKKOS/fix_setforce_kokkos.h | 2 +- src/KOKKOS/fix_shake_kokkos.cpp | 2 +- src/KOKKOS/fix_shake_kokkos.h | 2 +- src/KOKKOS/fix_shardlow_kokkos.cpp | 2 +- src/KOKKOS/fix_shardlow_kokkos.h | 2 +- src/KOKKOS/fix_wall_lj93_kokkos.cpp | 2 +- src/KOKKOS/fix_wall_lj93_kokkos.h | 2 +- src/KOKKOS/fix_wall_reflect_kokkos.cpp | 2 +- src/KOKKOS/fix_wall_reflect_kokkos.h | 2 +- src/KOKKOS/gridcomm_kokkos.cpp | 2 +- src/KOKKOS/gridcomm_kokkos.h | 2 +- src/KOKKOS/improper_class2_kokkos.cpp | 2 +- src/KOKKOS/improper_class2_kokkos.h | 2 +- src/KOKKOS/improper_harmonic_kokkos.cpp | 2 +- src/KOKKOS/improper_harmonic_kokkos.h | 2 +- src/KOKKOS/kissfft_kokkos.cpp | 2 +- src/KOKKOS/kissfft_kokkos.h | 2 +- src/KOKKOS/kokkos.cpp | 2 +- src/KOKKOS/kokkos.h | 2 +- src/KOKKOS/kokkos_base.h | 2 +- src/KOKKOS/kokkos_base_fft.h | 2 +- src/KOKKOS/kokkos_type.h | 2 +- src/KOKKOS/math_special_kokkos.h | 2 +- src/KOKKOS/memory_kokkos.h | 2 +- src/KOKKOS/min_cg_kokkos.cpp | 2 +- src/KOKKOS/min_cg_kokkos.h | 2 +- src/KOKKOS/min_kokkos.cpp | 2 +- src/KOKKOS/min_kokkos.h | 2 +- src/KOKKOS/min_linesearch_kokkos.cpp | 2 +- src/KOKKOS/min_linesearch_kokkos.h | 2 +- src/KOKKOS/modify_kokkos.cpp | 2 +- src/KOKKOS/modify_kokkos.h | 2 +- src/KOKKOS/nbin_kokkos.cpp | 2 +- src/KOKKOS/nbin_kokkos.h | 2 +- src/KOKKOS/nbin_ssa_kokkos.cpp | 2 +- src/KOKKOS/nbin_ssa_kokkos.h | 2 +- src/KOKKOS/neigh_bond_kokkos.cpp | 2 +- src/KOKKOS/neigh_bond_kokkos.h | 2 +- src/KOKKOS/neigh_list_kokkos.cpp | 2 +- src/KOKKOS/neigh_list_kokkos.h | 2 +- src/KOKKOS/neighbor_kokkos.cpp | 2 +- src/KOKKOS/neighbor_kokkos.h | 2 +- src/KOKKOS/npair_copy_kokkos.cpp | 2 +- src/KOKKOS/npair_copy_kokkos.h | 2 +- src/KOKKOS/npair_halffull_kokkos.cpp | 2 +- src/KOKKOS/npair_halffull_kokkos.h | 2 +- src/KOKKOS/npair_kokkos.cpp | 2 +- src/KOKKOS/npair_kokkos.h | 2 +- src/KOKKOS/npair_skip_kokkos.cpp | 2 +- src/KOKKOS/npair_skip_kokkos.h | 2 +- src/KOKKOS/npair_ssa_kokkos.cpp | 2 +- src/KOKKOS/npair_ssa_kokkos.h | 2 +- src/KOKKOS/pair_buck_coul_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_buck_coul_cut_kokkos.h | 2 +- src/KOKKOS/pair_buck_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_buck_coul_long_kokkos.h | 2 +- src/KOKKOS/pair_buck_kokkos.cpp | 2 +- src/KOKKOS/pair_buck_kokkos.h | 2 +- src/KOKKOS/pair_coul_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_cut_kokkos.h | 2 +- src/KOKKOS/pair_coul_debye_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_debye_kokkos.h | 2 +- src/KOKKOS/pair_coul_dsf_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_dsf_kokkos.h | 2 +- src/KOKKOS/pair_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_long_kokkos.h | 2 +- src/KOKKOS/pair_coul_wolf_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_wolf_kokkos.h | 2 +- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 2 +- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 2 +- src/KOKKOS/pair_eam_alloy_kokkos.cpp | 2 +- src/KOKKOS/pair_eam_alloy_kokkos.h | 2 +- src/KOKKOS/pair_eam_fs_kokkos.cpp | 2 +- src/KOKKOS/pair_eam_fs_kokkos.h | 2 +- src/KOKKOS/pair_eam_kokkos.cpp | 2 +- src/KOKKOS/pair_eam_kokkos.h | 2 +- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 2 +- src/KOKKOS/pair_exp6_rx_kokkos.h | 2 +- src/KOKKOS/pair_gran_hooke_history_kokkos.cpp | 2 +- src/KOKKOS/pair_gran_hooke_history_kokkos.h | 2 +- src/KOKKOS/pair_hybrid_kokkos.cpp | 2 +- src/KOKKOS/pair_hybrid_kokkos.h | 2 +- src/KOKKOS/pair_hybrid_overlay_kokkos.cpp | 2 +- src/KOKKOS/pair_hybrid_overlay_kokkos.h | 2 +- src/KOKKOS/pair_kokkos.h | 2 +- ..._lj_charmm_coul_charmm_implicit_kokkos.cpp | 2 +- ...ir_lj_charmm_coul_charmm_implicit_kokkos.h | 2 +- .../pair_lj_charmm_coul_charmm_kokkos.cpp | 2 +- .../pair_lj_charmm_coul_charmm_kokkos.h | 2 +- .../pair_lj_charmm_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h | 2 +- src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h | 2 +- .../pair_lj_class2_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_class2_coul_long_kokkos.h | 2 +- src/KOKKOS/pair_lj_class2_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_class2_kokkos.h | 2 +- src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h | 2 +- src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h | 2 +- src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h | 2 +- src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_long_kokkos.h | 2 +- src/KOKKOS/pair_lj_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_kokkos.h | 2 +- src/KOKKOS/pair_lj_expand_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_expand_kokkos.h | 2 +- .../pair_lj_gromacs_coul_gromacs_kokkos.cpp | 2 +- .../pair_lj_gromacs_coul_gromacs_kokkos.h | 2 +- src/KOKKOS/pair_lj_gromacs_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_gromacs_kokkos.h | 2 +- src/KOKKOS/pair_lj_sdk_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_sdk_kokkos.h | 2 +- src/KOKKOS/pair_morse_kokkos.cpp | 2 +- src/KOKKOS/pair_morse_kokkos.h | 2 +- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 2 +- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 2 +- src/KOKKOS/pair_reaxc_kokkos.cpp | 2 +- src/KOKKOS/pair_reaxc_kokkos.h | 2 +- src/KOKKOS/pair_snap_kokkos.cpp | 2 +- src/KOKKOS/pair_snap_kokkos.h | 2 +- src/KOKKOS/pair_snap_kokkos_impl.h | 2 +- src/KOKKOS/pair_sw_kokkos.cpp | 2 +- src/KOKKOS/pair_sw_kokkos.h | 2 +- src/KOKKOS/pair_table_kokkos.cpp | 2 +- src/KOKKOS/pair_table_kokkos.h | 2 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 2 +- src/KOKKOS/pair_table_rx_kokkos.h | 2 +- src/KOKKOS/pair_tersoff_kokkos.cpp | 2 +- src/KOKKOS/pair_tersoff_kokkos.h | 2 +- src/KOKKOS/pair_tersoff_mod_kokkos.cpp | 2 +- src/KOKKOS/pair_tersoff_mod_kokkos.h | 2 +- src/KOKKOS/pair_tersoff_zbl_kokkos.cpp | 2 +- src/KOKKOS/pair_tersoff_zbl_kokkos.h | 2 +- src/KOKKOS/pair_vashishta_kokkos.cpp | 2 +- src/KOKKOS/pair_vashishta_kokkos.h | 2 +- src/KOKKOS/pair_yukawa_kokkos.cpp | 2 +- src/KOKKOS/pair_yukawa_kokkos.h | 2 +- src/KOKKOS/pair_zbl_kokkos.cpp | 2 +- src/KOKKOS/pair_zbl_kokkos.h | 2 +- src/KOKKOS/pppm_kokkos.cpp | 2 +- src/KOKKOS/pppm_kokkos.h | 2 +- src/KOKKOS/rand_pool_wrap_kokkos.cpp | 2 +- src/KOKKOS/rand_pool_wrap_kokkos.h | 2 +- src/KOKKOS/region_block_kokkos.cpp | 2 +- src/KOKKOS/region_block_kokkos.h | 2 +- src/KOKKOS/remap_kokkos.cpp | 2 +- src/KOKKOS/remap_kokkos.h | 2 +- src/KOKKOS/sna_kokkos.h | 2 +- src/KOKKOS/sna_kokkos_impl.h | 2 +- src/KOKKOS/verlet_kokkos.cpp | 2 +- src/KOKKOS/verlet_kokkos.h | 2 +- src/KSPACE/ewald.cpp | 2 +- src/KSPACE/ewald.h | 2 +- src/KSPACE/ewald_dipole.cpp | 2 +- src/KSPACE/ewald_dipole.h | 2 +- src/KSPACE/ewald_dipole_spin.cpp | 2 +- src/KSPACE/ewald_dipole_spin.h | 2 +- src/KSPACE/ewald_disp.cpp | 2 +- src/KSPACE/ewald_disp.h | 2 +- src/KSPACE/fft3d.cpp | 2 +- src/KSPACE/fft3d.h | 2 +- src/KSPACE/fft3d_wrap.cpp | 2 +- src/KSPACE/fft3d_wrap.h | 2 +- src/KSPACE/fix_tune_kspace.cpp | 2 +- src/KSPACE/fix_tune_kspace.h | 2 +- src/KSPACE/gridcomm.cpp | 2 +- src/KSPACE/gridcomm.h | 2 +- src/KSPACE/kissfft.h | 2 +- src/KSPACE/msm.cpp | 2 +- src/KSPACE/msm.h | 2 +- src/KSPACE/msm_cg.cpp | 2 +- src/KSPACE/msm_cg.h | 2 +- src/KSPACE/pair_born_coul_long.cpp | 2 +- src/KSPACE/pair_born_coul_long.h | 2 +- src/KSPACE/pair_born_coul_msm.cpp | 2 +- src/KSPACE/pair_born_coul_msm.h | 2 +- src/KSPACE/pair_buck_coul_long.cpp | 2 +- src/KSPACE/pair_buck_coul_long.h | 2 +- src/KSPACE/pair_buck_coul_msm.cpp | 2 +- src/KSPACE/pair_buck_coul_msm.h | 2 +- src/KSPACE/pair_buck_long_coul_long.cpp | 2 +- src/KSPACE/pair_buck_long_coul_long.h | 2 +- src/KSPACE/pair_coul_long.cpp | 2 +- src/KSPACE/pair_coul_long.h | 2 +- src/KSPACE/pair_coul_msm.cpp | 2 +- src/KSPACE/pair_coul_msm.h | 2 +- src/KSPACE/pair_lj_charmm_coul_long.cpp | 2 +- src/KSPACE/pair_lj_charmm_coul_long.h | 2 +- src/KSPACE/pair_lj_charmm_coul_msm.cpp | 2 +- src/KSPACE/pair_lj_charmm_coul_msm.h | 2 +- src/KSPACE/pair_lj_charmmfsw_coul_long.cpp | 2 +- src/KSPACE/pair_lj_charmmfsw_coul_long.h | 2 +- src/KSPACE/pair_lj_cut_coul_long.cpp | 2 +- src/KSPACE/pair_lj_cut_coul_long.h | 2 +- src/KSPACE/pair_lj_cut_coul_msm.cpp | 2 +- src/KSPACE/pair_lj_cut_coul_msm.h | 2 +- src/KSPACE/pair_lj_cut_tip4p_long.cpp | 2 +- src/KSPACE/pair_lj_cut_tip4p_long.h | 2 +- src/KSPACE/pair_lj_long_coul_long.cpp | 2 +- src/KSPACE/pair_lj_long_coul_long.h | 2 +- src/KSPACE/pair_lj_long_tip4p_long.cpp | 2 +- src/KSPACE/pair_lj_long_tip4p_long.h | 2 +- src/KSPACE/pair_tip4p_long.cpp | 2 +- src/KSPACE/pair_tip4p_long.h | 2 +- src/KSPACE/pppm.cpp | 2 +- src/KSPACE/pppm.h | 2 +- src/KSPACE/pppm_cg.cpp | 2 +- src/KSPACE/pppm_cg.h | 2 +- src/KSPACE/pppm_dipole.cpp | 2 +- src/KSPACE/pppm_dipole.h | 2 +- src/KSPACE/pppm_dipole_spin.cpp | 2 +- src/KSPACE/pppm_dipole_spin.h | 2 +- src/KSPACE/pppm_disp.cpp | 2 +- src/KSPACE/pppm_disp.h | 2 +- src/KSPACE/pppm_disp_tip4p.cpp | 2 +- src/KSPACE/pppm_disp_tip4p.h | 2 +- src/KSPACE/pppm_stagger.cpp | 2 +- src/KSPACE/pppm_stagger.h | 2 +- src/KSPACE/pppm_tip4p.cpp | 2 +- src/KSPACE/pppm_tip4p.h | 2 +- src/KSPACE/remap.cpp | 2 +- src/KSPACE/remap.h | 2 +- src/KSPACE/remap_wrap.cpp | 2 +- src/KSPACE/remap_wrap.h | 2 +- src/LATTE/fix_latte.cpp | 2 +- src/LATTE/fix_latte.h | 2 +- src/MANYBODY/fix_qeq_comb.cpp | 2 +- src/MANYBODY/fix_qeq_comb.h | 2 +- src/MANYBODY/pair_adp.cpp | 2 +- src/MANYBODY/pair_adp.h | 2 +- src/MANYBODY/pair_airebo.cpp | 2 +- src/MANYBODY/pair_airebo.h | 2 +- src/MANYBODY/pair_airebo_morse.cpp | 2 +- src/MANYBODY/pair_airebo_morse.h | 2 +- src/MANYBODY/pair_atm.cpp | 2 +- src/MANYBODY/pair_atm.h | 2 +- src/MANYBODY/pair_bop.cpp | 4 +- src/MANYBODY/pair_bop.h | 2 +- src/MANYBODY/pair_comb.cpp | 2 +- src/MANYBODY/pair_comb.h | 2 +- src/MANYBODY/pair_comb3.cpp | 2 +- src/MANYBODY/pair_comb3.h | 2 +- src/MANYBODY/pair_eam.cpp | 2 +- src/MANYBODY/pair_eam.h | 2 +- src/MANYBODY/pair_eam_alloy.cpp | 2 +- src/MANYBODY/pair_eam_alloy.h | 2 +- src/MANYBODY/pair_eam_cd.cpp | 2 +- src/MANYBODY/pair_eam_cd.h | 2 +- src/MANYBODY/pair_eam_fs.cpp | 2 +- src/MANYBODY/pair_eam_fs.h | 2 +- src/MANYBODY/pair_eam_he.cpp | 2 +- src/MANYBODY/pair_eam_he.h | 2 +- src/MANYBODY/pair_eim.cpp | 2 +- src/MANYBODY/pair_eim.h | 2 +- src/MANYBODY/pair_gw.cpp | 2 +- src/MANYBODY/pair_gw.h | 2 +- src/MANYBODY/pair_gw_zbl.cpp | 2 +- src/MANYBODY/pair_gw_zbl.h | 2 +- src/MANYBODY/pair_lcbop.cpp | 2 +- src/MANYBODY/pair_lcbop.h | 2 +- src/MANYBODY/pair_nb3b_harmonic.cpp | 2 +- src/MANYBODY/pair_nb3b_harmonic.h | 2 +- src/MANYBODY/pair_polymorphic.cpp | 2 +- src/MANYBODY/pair_polymorphic.h | 2 +- src/MANYBODY/pair_rebo.cpp | 2 +- src/MANYBODY/pair_rebo.h | 2 +- src/MANYBODY/pair_sw.cpp | 2 +- src/MANYBODY/pair_sw.h | 2 +- src/MANYBODY/pair_tersoff.cpp | 2 +- src/MANYBODY/pair_tersoff.h | 2 +- src/MANYBODY/pair_tersoff_mod.cpp | 2 +- src/MANYBODY/pair_tersoff_mod.h | 2 +- src/MANYBODY/pair_tersoff_mod_c.cpp | 2 +- src/MANYBODY/pair_tersoff_mod_c.h | 2 +- src/MANYBODY/pair_tersoff_zbl.cpp | 2 +- src/MANYBODY/pair_tersoff_zbl.h | 2 +- src/MANYBODY/pair_vashishta.cpp | 2 +- src/MANYBODY/pair_vashishta.h | 2 +- src/MANYBODY/pair_vashishta_table.cpp | 2 +- src/MANYBODY/pair_vashishta_table.h | 2 +- src/MC/fix_atom_swap.cpp | 2 +- src/MC/fix_atom_swap.h | 2 +- src/MC/fix_bond_break.cpp | 2 +- src/MC/fix_bond_break.h | 2 +- src/MC/fix_bond_create.cpp | 2 +- src/MC/fix_bond_create.h | 2 +- src/MC/fix_bond_create_angle.cpp | 2 +- src/MC/fix_bond_create_angle.h | 2 +- src/MC/fix_bond_swap.cpp | 2 +- src/MC/fix_bond_swap.h | 2 +- src/MC/fix_charge_regulation.cpp | 2 +- src/MC/fix_charge_regulation.h | 2 +- src/MC/fix_gcmc.cpp | 2 +- src/MC/fix_gcmc.h | 2 +- src/MC/fix_tfmc.cpp | 2 +- src/MC/fix_tfmc.h | 2 +- src/MC/fix_widom.cpp | 2 +- src/MC/fix_widom.h | 2 +- src/MC/pair_dsmc.cpp | 2 +- src/MC/pair_dsmc.h | 2 +- src/MESSAGE/fix_client_md.cpp | 2 +- src/MESSAGE/fix_client_md.h | 2 +- src/MESSAGE/message.cpp | 2 +- src/MESSAGE/message.h | 2 +- src/MESSAGE/server.cpp | 2 +- src/MESSAGE/server.h | 2 +- src/MESSAGE/server_mc.cpp | 2 +- src/MESSAGE/server_mc.h | 2 +- src/MESSAGE/server_md.cpp | 2 +- src/MESSAGE/server_md.h | 2 +- src/MISC/compute_msd_nongauss.cpp | 2 +- src/MISC/compute_msd_nongauss.h | 2 +- src/MISC/compute_ti.cpp | 2 +- src/MISC/compute_ti.h | 2 +- src/MISC/dump_xtc.cpp | 2 +- src/MISC/dump_xtc.h | 2 +- src/MISC/fix_deposit.cpp | 2 +- src/MISC/fix_deposit.h | 2 +- src/MISC/fix_efield.cpp | 2 +- src/MISC/fix_efield.h | 2 +- src/MISC/fix_evaporate.cpp | 2 +- src/MISC/fix_evaporate.h | 2 +- src/MISC/fix_gld.cpp | 2 +- src/MISC/fix_gld.h | 2 +- src/MISC/fix_oneway.cpp | 2 +- src/MISC/fix_oneway.h | 2 +- src/MISC/fix_orient_bcc.cpp | 2 +- src/MISC/fix_orient_bcc.h | 4 +- src/MISC/fix_orient_fcc.cpp | 2 +- src/MISC/fix_orient_fcc.h | 4 +- src/MISC/fix_thermal_conductivity.cpp | 2 +- src/MISC/fix_thermal_conductivity.h | 2 +- src/MISC/fix_ttm.cpp | 2 +- src/MISC/fix_ttm.h | 2 +- src/MISC/fix_viscosity.cpp | 2 +- src/MISC/fix_viscosity.h | 2 +- src/MISC/pair_nm_cut.cpp | 2 +- src/MISC/pair_nm_cut.h | 2 +- src/MISC/pair_nm_cut_coul_cut.cpp | 2 +- src/MISC/pair_nm_cut_coul_cut.h | 2 +- src/MISC/pair_nm_cut_coul_long.cpp | 2 +- src/MISC/pair_nm_cut_coul_long.h | 2 +- src/MLIAP/README.md | 2 +- src/MLIAP/compute_mliap.cpp | 2 +- src/MLIAP/compute_mliap.h | 2 +- src/MLIAP/mliap_data.cpp | 2 +- src/MLIAP/mliap_data.h | 2 +- src/MLIAP/mliap_descriptor.cpp | 2 +- src/MLIAP/mliap_descriptor.h | 2 +- src/MLIAP/mliap_descriptor_snap.cpp | 2 +- src/MLIAP/mliap_descriptor_snap.h | 2 +- src/MLIAP/mliap_model.cpp | 2 +- src/MLIAP/mliap_model.h | 2 +- src/MLIAP/mliap_model_linear.cpp | 2 +- src/MLIAP/mliap_model_linear.h | 2 +- src/MLIAP/mliap_model_nn.cpp | 2 +- src/MLIAP/mliap_model_nn.h | 2 +- src/MLIAP/mliap_model_python.cpp | 2 +- src/MLIAP/mliap_model_python.h | 2 +- src/MLIAP/mliap_model_quadratic.cpp | 2 +- src/MLIAP/mliap_model_quadratic.h | 2 +- src/MLIAP/pair_mliap.cpp | 2 +- src/MLIAP/pair_mliap.h | 2 +- src/MOLECULE/angle_charmm.cpp | 2 +- src/MOLECULE/angle_charmm.h | 2 +- src/MOLECULE/angle_cosine.cpp | 2 +- src/MOLECULE/angle_cosine.h | 2 +- src/MOLECULE/angle_cosine_delta.cpp | 2 +- src/MOLECULE/angle_cosine_delta.h | 2 +- src/MOLECULE/angle_cosine_periodic.cpp | 2 +- src/MOLECULE/angle_cosine_periodic.h | 2 +- src/MOLECULE/angle_cosine_squared.cpp | 2 +- src/MOLECULE/angle_cosine_squared.h | 2 +- src/MOLECULE/angle_harmonic.cpp | 2 +- src/MOLECULE/angle_harmonic.h | 2 +- src/MOLECULE/angle_table.cpp | 2 +- src/MOLECULE/angle_table.h | 2 +- src/MOLECULE/atom_vec_angle.cpp | 2 +- src/MOLECULE/atom_vec_angle.h | 2 +- src/MOLECULE/atom_vec_bond.cpp | 2 +- src/MOLECULE/atom_vec_bond.h | 2 +- src/MOLECULE/atom_vec_full.cpp | 2 +- src/MOLECULE/atom_vec_full.h | 2 +- src/MOLECULE/atom_vec_molecular.cpp | 2 +- src/MOLECULE/atom_vec_molecular.h | 2 +- src/MOLECULE/atom_vec_template.cpp | 2 +- src/MOLECULE/atom_vec_template.h | 2 +- src/MOLECULE/bond_fene.cpp | 2 +- src/MOLECULE/bond_fene.h | 2 +- src/MOLECULE/bond_fene_expand.cpp | 2 +- src/MOLECULE/bond_fene_expand.h | 2 +- src/MOLECULE/bond_gromos.cpp | 2 +- src/MOLECULE/bond_gromos.h | 2 +- src/MOLECULE/bond_harmonic.cpp | 2 +- src/MOLECULE/bond_harmonic.h | 2 +- src/MOLECULE/bond_morse.cpp | 2 +- src/MOLECULE/bond_morse.h | 2 +- src/MOLECULE/bond_nonlinear.cpp | 2 +- src/MOLECULE/bond_nonlinear.h | 2 +- src/MOLECULE/bond_quartic.cpp | 2 +- src/MOLECULE/bond_quartic.h | 2 +- src/MOLECULE/bond_table.cpp | 2 +- src/MOLECULE/bond_table.h | 2 +- src/MOLECULE/dihedral_charmm.cpp | 2 +- src/MOLECULE/dihedral_charmm.h | 2 +- src/MOLECULE/dihedral_charmmfsw.cpp | 2 +- src/MOLECULE/dihedral_charmmfsw.h | 2 +- src/MOLECULE/dihedral_harmonic.cpp | 2 +- src/MOLECULE/dihedral_harmonic.h | 2 +- src/MOLECULE/dihedral_helix.cpp | 2 +- src/MOLECULE/dihedral_helix.h | 2 +- src/MOLECULE/dihedral_multi_harmonic.cpp | 2 +- src/MOLECULE/dihedral_multi_harmonic.h | 2 +- src/MOLECULE/dihedral_opls.cpp | 2 +- src/MOLECULE/dihedral_opls.h | 2 +- src/MOLECULE/fix_cmap.cpp | 2 +- src/MOLECULE/fix_cmap.h | 2 +- src/MOLECULE/improper_cvff.cpp | 2 +- src/MOLECULE/improper_cvff.h | 2 +- src/MOLECULE/improper_harmonic.cpp | 2 +- src/MOLECULE/improper_harmonic.h | 2 +- src/MOLECULE/improper_umbrella.cpp | 2 +- src/MOLECULE/improper_umbrella.h | 2 +- src/MOLECULE/pair_hbond_dreiding_lj.cpp | 2 +- src/MOLECULE/pair_hbond_dreiding_lj.h | 2 +- src/MOLECULE/pair_hbond_dreiding_morse.cpp | 2 +- src/MOLECULE/pair_hbond_dreiding_morse.h | 2 +- src/MOLECULE/pair_lj_charmm_coul_charmm.cpp | 2 +- src/MOLECULE/pair_lj_charmm_coul_charmm.h | 2 +- .../pair_lj_charmm_coul_charmm_implicit.cpp | 2 +- .../pair_lj_charmm_coul_charmm_implicit.h | 2 +- .../pair_lj_charmmfsw_coul_charmmfsh.cpp | 2 +- .../pair_lj_charmmfsw_coul_charmmfsh.h | 2 +- src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 2 +- src/MOLECULE/pair_lj_cut_tip4p_cut.h | 2 +- src/MOLECULE/pair_tip4p_cut.cpp | 2 +- src/MOLECULE/pair_tip4p_cut.h | 2 +- src/MPIIO/dump_atom_mpiio.cpp | 2 +- src/MPIIO/dump_atom_mpiio.h | 2 +- src/MPIIO/dump_cfg_mpiio.cpp | 2 +- src/MPIIO/dump_cfg_mpiio.h | 2 +- src/MPIIO/dump_custom_mpiio.cpp | 2 +- src/MPIIO/dump_custom_mpiio.h | 2 +- src/MPIIO/dump_xyz_mpiio.cpp | 2 +- src/MPIIO/dump_xyz_mpiio.h | 2 +- src/MPIIO/restart_mpiio.cpp | 2 +- src/MPIIO/restart_mpiio.h | 2 +- src/MSCG/fix_mscg.cpp | 2 +- src/MSCG/fix_mscg.h | 2 +- src/OPT/pair_eam_alloy_opt.cpp | 2 +- src/OPT/pair_eam_alloy_opt.h | 2 +- src/OPT/pair_eam_fs_opt.cpp | 2 +- src/OPT/pair_eam_fs_opt.h | 2 +- src/OPT/pair_eam_opt.cpp | 2 +- src/OPT/pair_eam_opt.h | 2 +- src/OPT/pair_lj_charmm_coul_long_opt.cpp | 2 +- src/OPT/pair_lj_charmm_coul_long_opt.h | 2 +- src/OPT/pair_lj_cut_coul_long_opt.cpp | 2 +- src/OPT/pair_lj_cut_coul_long_opt.h | 2 +- src/OPT/pair_lj_cut_opt.cpp | 2 +- src/OPT/pair_lj_cut_opt.h | 2 +- src/OPT/pair_lj_cut_tip4p_long_opt.cpp | 2 +- src/OPT/pair_lj_cut_tip4p_long_opt.h | 2 +- src/OPT/pair_lj_long_coul_long_opt.cpp | 2 +- src/OPT/pair_lj_long_coul_long_opt.h | 2 +- src/OPT/pair_morse_opt.cpp | 2 +- src/OPT/pair_morse_opt.h | 2 +- src/OPT/pair_ufm_opt.cpp | 2 +- src/OPT/pair_ufm_opt.h | 2 +- src/PERI/atom_vec_peri.cpp | 2 +- src/PERI/atom_vec_peri.h | 2 +- src/PERI/compute_damage_atom.cpp | 2 +- src/PERI/compute_damage_atom.h | 2 +- src/PERI/compute_dilatation_atom.cpp | 2 +- src/PERI/compute_dilatation_atom.h | 2 +- src/PERI/compute_plasticity_atom.cpp | 2 +- src/PERI/compute_plasticity_atom.h | 2 +- src/PERI/fix_peri_neigh.cpp | 2 +- src/PERI/fix_peri_neigh.h | 2 +- src/PERI/pair_peri_eps.cpp | 2 +- src/PERI/pair_peri_eps.h | 2 +- src/PERI/pair_peri_lps.cpp | 2 +- src/PERI/pair_peri_lps.h | 2 +- src/PERI/pair_peri_pmb.cpp | 2 +- src/PERI/pair_peri_pmb.h | 2 +- src/PERI/pair_peri_ves.cpp | 2 +- src/PERI/pair_peri_ves.h | 2 +- src/PLUGIN/plugin.cpp | 2 +- src/PLUGIN/plugin.h | 2 +- src/POEMS/fix_poems.cpp | 2 +- src/POEMS/fix_poems.h | 2 +- src/PYTHON/fix_python_invoke.cpp | 2 +- src/PYTHON/fix_python_invoke.h | 2 +- src/PYTHON/fix_python_move.cpp | 2 +- src/PYTHON/fix_python_move.h | 2 +- src/PYTHON/pair_python.cpp | 2 +- src/PYTHON/pair_python.h | 2 +- src/PYTHON/python_compat.h | 2 +- src/PYTHON/python_impl.cpp | 2 +- src/PYTHON/python_impl.h | 2 +- src/PYTHON/python_utils.h | 2 +- src/QEQ/fix_qeq.cpp | 2 +- src/QEQ/fix_qeq.h | 2 +- src/QEQ/fix_qeq_dynamic.cpp | 2 +- src/QEQ/fix_qeq_dynamic.h | 2 +- src/QEQ/fix_qeq_fire.cpp | 2 +- src/QEQ/fix_qeq_fire.h | 2 +- src/QEQ/fix_qeq_point.cpp | 2 +- src/QEQ/fix_qeq_point.h | 2 +- src/QEQ/fix_qeq_shielded.cpp | 2 +- src/QEQ/fix_qeq_shielded.h | 2 +- src/QEQ/fix_qeq_slater.cpp | 2 +- src/QEQ/fix_qeq_slater.h | 2 +- src/REPLICA/compute_event_displace.cpp | 2 +- src/REPLICA/compute_event_displace.h | 2 +- src/REPLICA/fix_event.cpp | 2 +- src/REPLICA/fix_event.h | 2 +- src/REPLICA/fix_event_hyper.cpp | 2 +- src/REPLICA/fix_event_hyper.h | 2 +- src/REPLICA/fix_event_prd.cpp | 2 +- src/REPLICA/fix_event_prd.h | 2 +- src/REPLICA/fix_event_tad.cpp | 2 +- src/REPLICA/fix_event_tad.h | 2 +- src/REPLICA/fix_hyper.cpp | 2 +- src/REPLICA/fix_hyper.h | 2 +- src/REPLICA/fix_hyper_global.cpp | 2 +- src/REPLICA/fix_hyper_global.h | 2 +- src/REPLICA/fix_hyper_local.cpp | 2 +- src/REPLICA/fix_hyper_local.h | 2 +- src/REPLICA/fix_neb.cpp | 2 +- src/REPLICA/fix_neb.h | 2 +- src/REPLICA/hyper.cpp | 2 +- src/REPLICA/hyper.h | 2 +- src/REPLICA/neb.cpp | 2 +- src/REPLICA/neb.h | 2 +- src/REPLICA/prd.cpp | 2 +- src/REPLICA/prd.h | 2 +- src/REPLICA/tad.cpp | 2 +- src/REPLICA/tad.h | 2 +- src/REPLICA/temper.cpp | 2 +- src/REPLICA/temper.h | 2 +- src/REPLICA/verlet_split.cpp | 2 +- src/REPLICA/verlet_split.h | 2 +- src/RIGID/compute_erotate_rigid.cpp | 2 +- src/RIGID/compute_erotate_rigid.h | 2 +- src/RIGID/compute_ke_rigid.cpp | 2 +- src/RIGID/compute_ke_rigid.h | 2 +- src/RIGID/compute_rigid_local.cpp | 2 +- src/RIGID/compute_rigid_local.h | 2 +- src/RIGID/fix_ehex.cpp | 2 +- src/RIGID/fix_ehex.h | 2 +- src/RIGID/fix_rattle.cpp | 2 +- src/RIGID/fix_rattle.h | 2 +- src/RIGID/fix_rigid.cpp | 2 +- src/RIGID/fix_rigid.h | 2 +- src/RIGID/fix_rigid_nh.cpp | 2 +- src/RIGID/fix_rigid_nh.h | 2 +- src/RIGID/fix_rigid_nh_small.cpp | 2 +- src/RIGID/fix_rigid_nh_small.h | 2 +- src/RIGID/fix_rigid_nph.cpp | 2 +- src/RIGID/fix_rigid_nph.h | 2 +- src/RIGID/fix_rigid_nph_small.cpp | 2 +- src/RIGID/fix_rigid_nph_small.h | 2 +- src/RIGID/fix_rigid_npt.cpp | 2 +- src/RIGID/fix_rigid_npt.h | 2 +- src/RIGID/fix_rigid_npt_small.cpp | 2 +- src/RIGID/fix_rigid_npt_small.h | 2 +- src/RIGID/fix_rigid_nve.cpp | 2 +- src/RIGID/fix_rigid_nve.h | 2 +- src/RIGID/fix_rigid_nve_small.cpp | 2 +- src/RIGID/fix_rigid_nve_small.h | 2 +- src/RIGID/fix_rigid_nvt.cpp | 2 +- src/RIGID/fix_rigid_nvt.h | 2 +- src/RIGID/fix_rigid_nvt_small.cpp | 2 +- src/RIGID/fix_rigid_nvt_small.h | 2 +- src/RIGID/fix_rigid_small.cpp | 2 +- src/RIGID/fix_rigid_small.h | 2 +- src/RIGID/fix_shake.cpp | 2 +- src/RIGID/fix_shake.h | 2 +- src/RIGID/rigid_const.h | 2 +- src/SHOCK/fix_append_atoms.cpp | 2 +- src/SHOCK/fix_append_atoms.h | 2 +- src/SHOCK/fix_msst.cpp | 2 +- src/SHOCK/fix_msst.h | 2 +- src/SHOCK/fix_nphug.cpp | 2 +- src/SHOCK/fix_nphug.h | 2 +- src/SHOCK/fix_wall_piston.cpp | 2 +- src/SHOCK/fix_wall_piston.h | 2 +- src/SNAP/compute_sna_atom.cpp | 2 +- src/SNAP/compute_sna_atom.h | 2 +- src/SNAP/compute_snad_atom.cpp | 2 +- src/SNAP/compute_snad_atom.h | 2 +- src/SNAP/compute_snap.cpp | 2 +- src/SNAP/compute_snap.h | 2 +- src/SNAP/compute_snav_atom.cpp | 2 +- src/SNAP/compute_snav_atom.h | 2 +- src/SNAP/pair_snap.cpp | 2 +- src/SNAP/pair_snap.h | 2 +- src/SNAP/sna.cpp | 2 +- src/SNAP/sna.h | 2 +- src/SPIN/atom_vec_spin.cpp | 2 +- src/SPIN/atom_vec_spin.h | 2 +- src/SPIN/compute_spin.cpp | 2 +- src/SPIN/compute_spin.h | 2 +- src/SPIN/fix_langevin_spin.cpp | 2 +- src/SPIN/fix_langevin_spin.h | 2 +- src/SPIN/fix_neb_spin.cpp | 2 +- src/SPIN/fix_neb_spin.h | 2 +- src/SPIN/fix_nve_spin.cpp | 2 +- src/SPIN/fix_nve_spin.h | 2 +- src/SPIN/fix_precession_spin.cpp | 2 +- src/SPIN/fix_precession_spin.h | 2 +- src/SPIN/fix_setforce_spin.cpp | 2 +- src/SPIN/fix_setforce_spin.h | 2 +- src/SPIN/min_spin.cpp | 2 +- src/SPIN/min_spin.h | 2 +- src/SPIN/min_spin_cg.cpp | 2 +- src/SPIN/min_spin_cg.h | 2 +- src/SPIN/min_spin_lbfgs.cpp | 2 +- src/SPIN/min_spin_lbfgs.h | 2 +- src/SPIN/neb_spin.cpp | 2 +- src/SPIN/neb_spin.h | 2 +- src/SPIN/pair_spin.cpp | 2 +- src/SPIN/pair_spin.h | 2 +- src/SPIN/pair_spin_dipole_cut.cpp | 2 +- src/SPIN/pair_spin_dipole_long.cpp | 2 +- src/SPIN/pair_spin_dmi.cpp | 2 +- src/SPIN/pair_spin_dmi.h | 2 +- src/SPIN/pair_spin_exchange.cpp | 2 +- src/SPIN/pair_spin_exchange.h | 2 +- src/SPIN/pair_spin_exchange_biquadratic.cpp | 2 +- src/SPIN/pair_spin_exchange_biquadratic.h | 2 +- src/SPIN/pair_spin_magelec.cpp | 2 +- src/SPIN/pair_spin_magelec.h | 2 +- src/SPIN/pair_spin_neel.cpp | 2 +- src/SPIN/pair_spin_neel.h | 2 +- src/SRD/fix_srd.cpp | 2 +- src/SRD/fix_srd.h | 2 +- src/SRD/fix_wall_srd.cpp | 2 +- src/SRD/fix_wall_srd.h | 2 +- src/STUBS/mpi.cpp | 2 +- src/USER-ADIOS/dump_atom_adios.cpp | 2 +- src/USER-ADIOS/dump_atom_adios.h | 2 +- src/USER-ADIOS/dump_custom_adios.cpp | 2 +- src/USER-ADIOS/dump_custom_adios.h | 2 +- src/USER-ADIOS/reader_adios.cpp | 2 +- src/USER-ADIOS/reader_adios.h | 2 +- src/USER-ATC/fix_atc.cpp | 2 +- src/USER-ATC/fix_atc.h | 2 +- src/USER-AWPMD/atom_vec_wavepacket.cpp | 2 +- src/USER-AWPMD/atom_vec_wavepacket.h | 2 +- src/USER-AWPMD/fix_nve_awpmd.cpp | 2 +- src/USER-AWPMD/fix_nve_awpmd.h | 2 +- src/USER-AWPMD/pair_awpmd_cut.cpp | 2 +- src/USER-AWPMD/pair_awpmd_cut.h | 2 +- src/USER-BOCS/compute_pressure_bocs.cpp | 2 +- src/USER-BOCS/compute_pressure_bocs.h | 2 +- src/USER-BOCS/fix_bocs.cpp | 2 +- src/USER-BOCS/fix_bocs.h | 2 +- src/USER-BROWNIAN/fix_brownian.cpp | 2 +- src/USER-BROWNIAN/fix_brownian.h | 2 +- src/USER-BROWNIAN/fix_brownian_asphere.cpp | 2 +- src/USER-BROWNIAN/fix_brownian_asphere.h | 2 +- src/USER-BROWNIAN/fix_brownian_base.cpp | 2 +- src/USER-BROWNIAN/fix_brownian_base.h | 2 +- src/USER-BROWNIAN/fix_brownian_sphere.cpp | 2 +- src/USER-BROWNIAN/fix_brownian_sphere.h | 2 +- src/USER-BROWNIAN/fix_propel_self.cpp | 2 +- src/USER-BROWNIAN/fix_propel_self.h | 2 +- src/USER-CGDNA/bond_oxdna2_fene.cpp | 2 +- src/USER-CGDNA/bond_oxdna2_fene.h | 2 +- src/USER-CGDNA/bond_oxdna_fene.cpp | 2 +- src/USER-CGDNA/bond_oxdna_fene.h | 2 +- src/USER-CGDNA/bond_oxrna2_fene.cpp | 2 +- src/USER-CGDNA/bond_oxrna2_fene.h | 2 +- src/USER-CGDNA/fix_nve_dot.cpp | 2 +- src/USER-CGDNA/fix_nve_dot.h | 2 +- src/USER-CGDNA/fix_nve_dotc_langevin.cpp | 2 +- src/USER-CGDNA/fix_nve_dotc_langevin.h | 2 +- src/USER-CGDNA/mf_oxdna.h | 2 +- src/USER-CGDNA/pair_oxdna2_coaxstk.cpp | 2 +- src/USER-CGDNA/pair_oxdna2_coaxstk.h | 2 +- src/USER-CGDNA/pair_oxdna2_dh.cpp | 2 +- src/USER-CGDNA/pair_oxdna2_dh.h | 2 +- src/USER-CGDNA/pair_oxdna2_excv.cpp | 2 +- src/USER-CGDNA/pair_oxdna2_excv.h | 2 +- src/USER-CGDNA/pair_oxdna_coaxstk.cpp | 2 +- src/USER-CGDNA/pair_oxdna_coaxstk.h | 2 +- src/USER-CGDNA/pair_oxdna_excv.cpp | 2 +- src/USER-CGDNA/pair_oxdna_excv.h | 2 +- src/USER-CGDNA/pair_oxdna_hbond.cpp | 2 +- src/USER-CGDNA/pair_oxdna_hbond.h | 2 +- src/USER-CGDNA/pair_oxdna_stk.cpp | 2 +- src/USER-CGDNA/pair_oxdna_stk.h | 2 +- src/USER-CGDNA/pair_oxdna_xstk.cpp | 2 +- src/USER-CGDNA/pair_oxdna_xstk.h | 2 +- src/USER-CGDNA/pair_oxrna2_dh.cpp | 2 +- src/USER-CGDNA/pair_oxrna2_dh.h | 2 +- src/USER-CGDNA/pair_oxrna2_excv.cpp | 2 +- src/USER-CGDNA/pair_oxrna2_excv.h | 2 +- src/USER-CGDNA/pair_oxrna2_hbond.cpp | 2 +- src/USER-CGDNA/pair_oxrna2_hbond.h | 2 +- src/USER-CGDNA/pair_oxrna2_stk.cpp | 2 +- src/USER-CGDNA/pair_oxrna2_stk.h | 2 +- src/USER-CGDNA/pair_oxrna2_xstk.cpp | 2 +- src/USER-CGDNA/pair_oxrna2_xstk.h | 2 +- src/USER-CGSDK/angle_sdk.cpp | 2 +- src/USER-CGSDK/angle_sdk.h | 2 +- src/USER-CGSDK/lj_sdk_common.h | 2 +- src/USER-CGSDK/pair_lj_sdk.cpp | 2 +- src/USER-CGSDK/pair_lj_sdk.h | 2 +- src/USER-CGSDK/pair_lj_sdk_coul_long.cpp | 2 +- src/USER-CGSDK/pair_lj_sdk_coul_long.h | 2 +- src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp | 2 +- src/USER-CGSDK/pair_lj_sdk_coul_msm.h | 2 +- src/USER-COLVARS/fix_colvars.cpp | 2 +- src/USER-COLVARS/fix_colvars.h | 2 +- src/USER-COLVARS/group_ndx.cpp | 2 +- src/USER-COLVARS/group_ndx.h | 2 +- src/USER-COLVARS/ndx_group.cpp | 2 +- src/USER-COLVARS/ndx_group.h | 2 +- src/USER-DIFFRACTION/compute_saed.cpp | 2 +- src/USER-DIFFRACTION/compute_saed.h | 2 +- src/USER-DIFFRACTION/compute_saed_consts.h | 2 +- src/USER-DIFFRACTION/compute_xrd.cpp | 2 +- src/USER-DIFFRACTION/compute_xrd.h | 2 +- src/USER-DIFFRACTION/compute_xrd_consts.h | 2 +- src/USER-DIFFRACTION/fix_saed_vtk.cpp | 2 +- src/USER-DIFFRACTION/fix_saed_vtk.h | 2 +- src/USER-DPD/atom_vec_dpd.cpp | 2 +- src/USER-DPD/atom_vec_dpd.h | 2 +- src/USER-DPD/compute_dpd.cpp | 2 +- src/USER-DPD/compute_dpd.h | 2 +- src/USER-DPD/compute_dpd_atom.cpp | 2 +- src/USER-DPD/compute_dpd_atom.h | 2 +- src/USER-DPD/fix_dpd_energy.cpp | 2 +- src/USER-DPD/fix_dpd_energy.h | 2 +- src/USER-DPD/fix_eos_cv.cpp | 2 +- src/USER-DPD/fix_eos_cv.h | 2 +- src/USER-DPD/fix_eos_table.cpp | 2 +- src/USER-DPD/fix_eos_table.h | 2 +- src/USER-DPD/fix_eos_table_rx.cpp | 2 +- src/USER-DPD/fix_eos_table_rx.h | 2 +- src/USER-DPD/fix_rx.cpp | 2 +- src/USER-DPD/fix_rx.h | 2 +- src/USER-DPD/fix_shardlow.cpp | 2 +- src/USER-DPD/fix_shardlow.h | 2 +- src/USER-DPD/nbin_ssa.cpp | 2 +- src/USER-DPD/nbin_ssa.h | 2 +- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 2 +- src/USER-DPD/npair_half_bin_newton_ssa.h | 2 +- src/USER-DPD/nstencil_half_bin_2d_ssa.cpp | 2 +- src/USER-DPD/nstencil_half_bin_2d_ssa.h | 2 +- src/USER-DPD/nstencil_half_bin_3d_ssa.cpp | 2 +- src/USER-DPD/nstencil_half_bin_3d_ssa.h | 2 +- src/USER-DPD/nstencil_ssa.h | 2 +- src/USER-DPD/pair_dpd_fdt.cpp | 2 +- src/USER-DPD/pair_dpd_fdt.h | 2 +- src/USER-DPD/pair_dpd_fdt_energy.cpp | 2 +- src/USER-DPD/pair_dpd_fdt_energy.h | 2 +- src/USER-DPD/pair_exp6_rx.cpp | 2 +- src/USER-DPD/pair_exp6_rx.h | 2 +- src/USER-DPD/pair_multi_lucy.cpp | 2 +- src/USER-DPD/pair_multi_lucy.h | 2 +- src/USER-DPD/pair_multi_lucy_rx.cpp | 2 +- src/USER-DPD/pair_multi_lucy_rx.h | 2 +- src/USER-DPD/pair_table_rx.cpp | 2 +- src/USER-DPD/pair_table_rx.h | 2 +- src/USER-DPD/random_external_state.h | 2 +- src/USER-DRUDE/compute_temp_drude.cpp | 2 +- src/USER-DRUDE/compute_temp_drude.h | 2 +- src/USER-DRUDE/fix_drude.cpp | 2 +- src/USER-DRUDE/fix_drude.h | 2 +- src/USER-DRUDE/fix_drude_transform.cpp | 2 +- src/USER-DRUDE/fix_drude_transform.h | 2 +- src/USER-DRUDE/fix_langevin_drude.cpp | 2 +- src/USER-DRUDE/fix_langevin_drude.h | 2 +- src/USER-DRUDE/fix_tgnh_drude.cpp | 2 +- src/USER-DRUDE/fix_tgnh_drude.h | 2 +- src/USER-DRUDE/fix_tgnpt_drude.cpp | 2 +- src/USER-DRUDE/fix_tgnpt_drude.h | 2 +- src/USER-DRUDE/fix_tgnvt_drude.cpp | 2 +- src/USER-DRUDE/fix_tgnvt_drude.h | 2 +- src/USER-DRUDE/pair_coul_tt.cpp | 2 +- src/USER-DRUDE/pair_coul_tt.h | 2 +- src/USER-DRUDE/pair_lj_cut_thole_long.cpp | 2 +- src/USER-DRUDE/pair_lj_cut_thole_long.h | 2 +- src/USER-DRUDE/pair_thole.cpp | 2 +- src/USER-DRUDE/pair_thole.h | 2 +- src/USER-EFF/atom_vec_electron.cpp | 2 +- src/USER-EFF/atom_vec_electron.h | 2 +- src/USER-EFF/compute_ke_atom_eff.cpp | 2 +- src/USER-EFF/compute_ke_atom_eff.h | 2 +- src/USER-EFF/compute_ke_eff.cpp | 2 +- src/USER-EFF/compute_ke_eff.h | 2 +- src/USER-EFF/compute_temp_deform_eff.cpp | 2 +- src/USER-EFF/compute_temp_deform_eff.h | 2 +- src/USER-EFF/compute_temp_eff.cpp | 2 +- src/USER-EFF/compute_temp_eff.h | 2 +- src/USER-EFF/compute_temp_region_eff.cpp | 2 +- src/USER-EFF/compute_temp_region_eff.h | 2 +- src/USER-EFF/fix_langevin_eff.cpp | 2 +- src/USER-EFF/fix_langevin_eff.h | 2 +- src/USER-EFF/fix_nh_eff.cpp | 2 +- src/USER-EFF/fix_nh_eff.h | 2 +- src/USER-EFF/fix_nph_eff.cpp | 2 +- src/USER-EFF/fix_nph_eff.h | 2 +- src/USER-EFF/fix_npt_eff.cpp | 2 +- src/USER-EFF/fix_npt_eff.h | 2 +- src/USER-EFF/fix_nve_eff.cpp | 2 +- src/USER-EFF/fix_nve_eff.h | 2 +- src/USER-EFF/fix_nvt_eff.cpp | 2 +- src/USER-EFF/fix_nvt_eff.h | 2 +- src/USER-EFF/fix_nvt_sllod_eff.cpp | 2 +- src/USER-EFF/fix_nvt_sllod_eff.h | 2 +- src/USER-EFF/fix_temp_rescale_eff.cpp | 2 +- src/USER-EFF/fix_temp_rescale_eff.h | 2 +- src/USER-EFF/pair_eff_cut.cpp | 2 +- src/USER-EFF/pair_eff_cut.h | 2 +- src/USER-EFF/pair_eff_inline.h | 2 +- src/USER-FEP/compute_fep.cpp | 2 +- src/USER-FEP/compute_fep.h | 2 +- src/USER-FEP/fix_adapt_fep.cpp | 2 +- src/USER-FEP/fix_adapt_fep.h | 2 +- src/USER-FEP/pair_coul_cut_soft.cpp | 2 +- src/USER-FEP/pair_coul_cut_soft.h | 2 +- src/USER-FEP/pair_coul_long_soft.cpp | 2 +- src/USER-FEP/pair_coul_long_soft.h | 2 +- .../pair_lj_charmm_coul_long_soft.cpp | 2 +- src/USER-FEP/pair_lj_charmm_coul_long_soft.h | 2 +- src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp | 2 +- src/USER-FEP/pair_lj_class2_coul_cut_soft.h | 2 +- .../pair_lj_class2_coul_long_soft.cpp | 2 +- src/USER-FEP/pair_lj_class2_coul_long_soft.h | 2 +- src/USER-FEP/pair_lj_class2_soft.cpp | 2 +- src/USER-FEP/pair_lj_class2_soft.h | 2 +- src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_coul_cut_soft.h | 2 +- src/USER-FEP/pair_lj_cut_coul_long_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_coul_long_soft.h | 2 +- src/USER-FEP/pair_lj_cut_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_soft.h | 2 +- src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_tip4p_long_soft.h | 2 +- src/USER-FEP/pair_morse_soft.cpp | 2 +- src/USER-FEP/pair_morse_soft.h | 2 +- src/USER-FEP/pair_tip4p_long_soft.cpp | 2 +- src/USER-FEP/pair_tip4p_long_soft.h | 2 +- src/USER-H5MD/dump_h5md.cpp | 2 +- src/USER-H5MD/dump_h5md.h | 2 +- src/USER-INTEL/angle_charmm_intel.cpp | 2 +- src/USER-INTEL/angle_charmm_intel.h | 2 +- src/USER-INTEL/angle_harmonic_intel.cpp | 2 +- src/USER-INTEL/angle_harmonic_intel.h | 2 +- src/USER-INTEL/bond_fene_intel.cpp | 2 +- src/USER-INTEL/bond_fene_intel.h | 2 +- src/USER-INTEL/bond_harmonic_intel.cpp | 2 +- src/USER-INTEL/bond_harmonic_intel.h | 2 +- src/USER-INTEL/dihedral_charmm_intel.cpp | 2 +- src/USER-INTEL/dihedral_charmm_intel.h | 2 +- src/USER-INTEL/dihedral_fourier_intel.cpp | 2 +- src/USER-INTEL/dihedral_fourier_intel.h | 2 +- src/USER-INTEL/dihedral_harmonic_intel.cpp | 2 +- src/USER-INTEL/dihedral_harmonic_intel.h | 2 +- src/USER-INTEL/dihedral_opls_intel.cpp | 2 +- src/USER-INTEL/dihedral_opls_intel.h | 2 +- src/USER-INTEL/fix_intel.cpp | 2 +- src/USER-INTEL/fix_intel.h | 2 +- src/USER-INTEL/fix_nh_intel.cpp | 2 +- src/USER-INTEL/fix_nh_intel.h | 2 +- src/USER-INTEL/fix_npt_intel.cpp | 2 +- src/USER-INTEL/fix_npt_intel.h | 2 +- src/USER-INTEL/fix_nve_asphere_intel.cpp | 2 +- src/USER-INTEL/fix_nve_asphere_intel.h | 2 +- src/USER-INTEL/fix_nve_intel.cpp | 2 +- src/USER-INTEL/fix_nve_intel.h | 2 +- src/USER-INTEL/fix_nvt_intel.cpp | 2 +- src/USER-INTEL/fix_nvt_intel.h | 2 +- src/USER-INTEL/fix_nvt_sllod_intel.cpp | 2 +- src/USER-INTEL/fix_nvt_sllod_intel.h | 2 +- src/USER-INTEL/improper_cvff_intel.cpp | 2 +- src/USER-INTEL/improper_cvff_intel.h | 2 +- src/USER-INTEL/improper_harmonic_intel.cpp | 2 +- src/USER-INTEL/improper_harmonic_intel.h | 2 +- src/USER-INTEL/intel_buffers.cpp | 2 +- src/USER-INTEL/intel_buffers.h | 2 +- src/USER-INTEL/intel_intrinsics.h | 2 +- src/USER-INTEL/intel_preprocess.h | 2 +- src/USER-INTEL/intel_simd.h | 2 +- src/USER-INTEL/math_extra_intel.h | 2 +- src/USER-INTEL/nbin_intel.cpp | 2 +- src/USER-INTEL/nbin_intel.h | 2 +- src/USER-INTEL/npair_full_bin_ghost_intel.cpp | 2 +- src/USER-INTEL/npair_full_bin_ghost_intel.h | 2 +- src/USER-INTEL/npair_full_bin_intel.cpp | 2 +- src/USER-INTEL/npair_full_bin_intel.h | 2 +- .../npair_half_bin_newton_intel.cpp | 2 +- src/USER-INTEL/npair_half_bin_newton_intel.h | 2 +- .../npair_half_bin_newton_tri_intel.cpp | 2 +- .../npair_half_bin_newton_tri_intel.h | 2 +- src/USER-INTEL/npair_halffull_newtoff_intel.h | 2 +- .../npair_halffull_newton_intel.cpp | 2 +- src/USER-INTEL/npair_halffull_newton_intel.h | 2 +- src/USER-INTEL/npair_intel.cpp | 2 +- src/USER-INTEL/npair_intel.h | 2 +- src/USER-INTEL/npair_skip_intel.cpp | 2 +- src/USER-INTEL/npair_skip_intel.h | 2 +- src/USER-INTEL/pair_airebo_intel.cpp | 2 +- src/USER-INTEL/pair_airebo_intel.h | 2 +- src/USER-INTEL/pair_airebo_morse_intel.cpp | 2 +- src/USER-INTEL/pair_airebo_morse_intel.h | 2 +- src/USER-INTEL/pair_buck_coul_cut_intel.cpp | 2 +- src/USER-INTEL/pair_buck_coul_cut_intel.h | 2 +- src/USER-INTEL/pair_buck_coul_long_intel.cpp | 2 +- src/USER-INTEL/pair_buck_coul_long_intel.h | 2 +- src/USER-INTEL/pair_buck_intel.cpp | 2 +- src/USER-INTEL/pair_buck_intel.h | 2 +- src/USER-INTEL/pair_dpd_intel.cpp | 2 +- src/USER-INTEL/pair_dpd_intel.h | 2 +- src/USER-INTEL/pair_eam_alloy_intel.cpp | 2 +- src/USER-INTEL/pair_eam_alloy_intel.h | 2 +- src/USER-INTEL/pair_eam_fs_intel.cpp | 2 +- src/USER-INTEL/pair_eam_fs_intel.h | 2 +- src/USER-INTEL/pair_eam_intel.cpp | 2 +- src/USER-INTEL/pair_eam_intel.h | 2 +- src/USER-INTEL/pair_gayberne_intel.cpp | 2 +- src/USER-INTEL/pair_gayberne_intel.h | 2 +- .../pair_lj_charmm_coul_charmm_intel.cpp | 2 +- .../pair_lj_charmm_coul_charmm_intel.h | 2 +- .../pair_lj_charmm_coul_long_intel.cpp | 2 +- .../pair_lj_charmm_coul_long_intel.h | 2 +- .../pair_lj_cut_coul_long_intel.cpp | 2 +- src/USER-INTEL/pair_lj_cut_coul_long_intel.h | 2 +- src/USER-INTEL/pair_lj_cut_intel.cpp | 2 +- src/USER-INTEL/pair_lj_cut_intel.h | 2 +- .../pair_lj_long_coul_long_intel.cpp | 2 +- src/USER-INTEL/pair_lj_long_coul_long_intel.h | 2 +- src/USER-INTEL/pair_rebo_intel.cpp | 2 +- src/USER-INTEL/pair_rebo_intel.h | 2 +- src/USER-INTEL/pair_sw_intel.cpp | 2 +- src/USER-INTEL/pair_sw_intel.h | 2 +- src/USER-INTEL/pair_tersoff_intel.cpp | 2 +- src/USER-INTEL/pair_tersoff_intel.h | 2 +- src/USER-INTEL/pppm_disp_intel.cpp | 2 +- src/USER-INTEL/pppm_disp_intel.h | 2 +- src/USER-INTEL/pppm_intel.cpp | 2 +- src/USER-INTEL/pppm_intel.h | 2 +- src/USER-INTEL/verlet_lrt_intel.cpp | 2 +- src/USER-INTEL/verlet_lrt_intel.h | 2 +- src/USER-LB/fix_lb_fluid.cpp | 2 +- src/USER-LB/fix_lb_momentum.cpp | 2 +- src/USER-LB/fix_lb_momentum.h | 2 +- src/USER-LB/fix_lb_pc.cpp | 2 +- src/USER-LB/fix_lb_pc.h | 2 +- src/USER-LB/fix_lb_rigid_pc_sphere.cpp | 2 +- src/USER-LB/fix_lb_rigid_pc_sphere.h | 2 +- src/USER-LB/fix_lb_viscous.cpp | 2 +- src/USER-LB/fix_lb_viscous.h | 2 +- src/USER-MANIFOLD/fix_manifoldforce.cpp | 2 +- src/USER-MANIFOLD/fix_manifoldforce.h | 2 +- src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp | 2 +- src/USER-MANIFOLD/fix_nve_manifold_rattle.h | 2 +- src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp | 2 +- src/USER-MANIFOLD/fix_nvt_manifold_rattle.h | 2 +- src/USER-MANIFOLD/manifold.h | 2 +- src/USER-MANIFOLD/manifold_cylinder.cpp | 2 +- src/USER-MANIFOLD/manifold_cylinder.h | 2 +- src/USER-MANIFOLD/manifold_cylinder_dent.cpp | 2 +- src/USER-MANIFOLD/manifold_cylinder_dent.h | 2 +- src/USER-MANIFOLD/manifold_dumbbell.cpp | 2 +- src/USER-MANIFOLD/manifold_dumbbell.h | 2 +- src/USER-MANIFOLD/manifold_ellipsoid.cpp | 2 +- src/USER-MANIFOLD/manifold_ellipsoid.h | 2 +- src/USER-MANIFOLD/manifold_factory.cpp | 2 +- src/USER-MANIFOLD/manifold_factory.h | 2 +- src/USER-MANIFOLD/manifold_gaussian_bump.cpp | 2 +- src/USER-MANIFOLD/manifold_gaussian_bump.h | 2 +- src/USER-MANIFOLD/manifold_plane.cpp | 2 +- src/USER-MANIFOLD/manifold_plane.h | 2 +- src/USER-MANIFOLD/manifold_plane_wiggle.cpp | 2 +- src/USER-MANIFOLD/manifold_plane_wiggle.h | 2 +- src/USER-MANIFOLD/manifold_sphere.h | 2 +- src/USER-MANIFOLD/manifold_spine.cpp | 2 +- src/USER-MANIFOLD/manifold_spine.h | 2 +- src/USER-MANIFOLD/manifold_supersphere.h | 2 +- src/USER-MANIFOLD/manifold_thylakoid.cpp | 2 +- src/USER-MANIFOLD/manifold_thylakoid.h | 2 +- .../manifold_thylakoid_shared.cpp | 2 +- src/USER-MANIFOLD/manifold_thylakoid_shared.h | 2 +- src/USER-MANIFOLD/manifold_torus.cpp | 2 +- src/USER-MANIFOLD/manifold_torus.h | 2 +- src/USER-MDI/fix_mdi_engine.cpp | 2 +- src/USER-MDI/fix_mdi_engine.h | 2 +- src/USER-MDI/library_mdi.cpp | 2 +- src/USER-MDI/library_mdi.h | 2 +- src/USER-MDI/mdi_engine.cpp | 2 +- src/USER-MDI/mdi_engine.h | 2 +- src/USER-MEAMC/meam.h | 2 +- src/USER-MEAMC/meam_dens_final.cpp | 2 +- src/USER-MEAMC/meam_dens_init.cpp | 2 +- src/USER-MEAMC/meam_force.cpp | 2 +- src/USER-MEAMC/meam_funcs.cpp | 2 +- src/USER-MEAMC/meam_impl.cpp | 2 +- src/USER-MEAMC/meam_setup_done.cpp | 2 +- src/USER-MEAMC/meam_setup_global.cpp | 2 +- src/USER-MEAMC/meam_setup_param.cpp | 2 +- src/USER-MEAMC/pair_meamc.cpp | 2 +- src/USER-MEAMC/pair_meamc.h | 2 +- src/USER-MESODPD/atom_vec_edpd.cpp | 2 +- src/USER-MESODPD/atom_vec_edpd.h | 2 +- src/USER-MESODPD/atom_vec_mdpd.cpp | 2 +- src/USER-MESODPD/atom_vec_mdpd.h | 2 +- src/USER-MESODPD/atom_vec_tdpd.cpp | 2 +- src/USER-MESODPD/atom_vec_tdpd.h | 2 +- src/USER-MESODPD/compute_edpd_temp_atom.cpp | 2 +- src/USER-MESODPD/compute_edpd_temp_atom.h | 2 +- src/USER-MESODPD/compute_tdpd_cc_atom.cpp | 2 +- src/USER-MESODPD/compute_tdpd_cc_atom.h | 2 +- src/USER-MESODPD/fix_edpd_source.cpp | 2 +- src/USER-MESODPD/fix_edpd_source.h | 2 +- src/USER-MESODPD/fix_mvv_dpd.cpp | 2 +- src/USER-MESODPD/fix_mvv_dpd.h | 2 +- src/USER-MESODPD/fix_mvv_edpd.cpp | 2 +- src/USER-MESODPD/fix_mvv_edpd.h | 2 +- src/USER-MESODPD/fix_mvv_tdpd.cpp | 2 +- src/USER-MESODPD/fix_mvv_tdpd.h | 2 +- src/USER-MESODPD/fix_tdpd_source.cpp | 2 +- src/USER-MESODPD/fix_tdpd_source.h | 2 +- src/USER-MESODPD/pair_edpd.cpp | 2 +- src/USER-MESODPD/pair_edpd.h | 2 +- src/USER-MESODPD/pair_mdpd.cpp | 2 +- src/USER-MESODPD/pair_mdpd.h | 2 +- src/USER-MESODPD/pair_mdpd_rhosum.cpp | 2 +- src/USER-MESODPD/pair_mdpd_rhosum.h | 2 +- src/USER-MESODPD/pair_tdpd.cpp | 2 +- src/USER-MESODPD/pair_tdpd.h | 2 +- src/USER-MESONT/atom_vec_mesont.cpp | 2 +- src/USER-MESONT/atom_vec_mesont.h | 2 +- src/USER-MESONT/compute_mesont.cpp | 2 +- src/USER-MESONT/compute_mesont.h | 2 +- src/USER-MESONT/export_mesont.h | 2 +- src/USER-MESONT/pair_mesocnt.cpp | 2 +- src/USER-MESONT/pair_mesocnt.h | 2 +- src/USER-MESONT/pair_mesont_tpm.cpp | 2 +- src/USER-MESONT/pair_mesont_tpm.h | 2 +- src/USER-MGPT/mgpt_bgmul_7.c.h | 2 +- src/USER-MGPT/mgpt_linalg.cpp | 2 +- src/USER-MGPT/mgpt_linalg.h | 2 +- src/USER-MGPT/mgpt_mmul3_538.c.h | 2 +- src/USER-MGPT/mgpt_mmul3_748.c.h | 2 +- src/USER-MGPT/mgpt_mmul3d_526.c.h | 2 +- src/USER-MGPT/mgpt_mmul3d_744.c.h | 2 +- src/USER-MGPT/mgpt_mmul_bg_552.c.h | 2 +- src/USER-MGPT/mgpt_mmul_bg_722.c.h | 2 +- src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h | 2 +- src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h | 2 +- src/USER-MGPT/mgpt_readpot.cpp | 2 +- src/USER-MGPT/mgpt_readpot.h | 2 +- src/USER-MGPT/mgpt_splinetab.cpp | 2 +- src/USER-MGPT/mgpt_splinetab.h | 2 +- src/USER-MGPT/mgpt_ttr_5022.c.h | 2 +- src/USER-MGPT/mgpt_ttr_5042.c.h | 2 +- src/USER-MGPT/mgpt_ttr_5123.c.h | 2 +- src/USER-MGPT/mgpt_ttr_5141.c.h | 2 +- src/USER-MGPT/mgpt_ttr_7022.c.h | 2 +- src/USER-MGPT/mgpt_ttr_7042.c.h | 2 +- src/USER-MGPT/mgpt_ttr_7123.c.h | 2 +- src/USER-MGPT/mgpt_ttr_7141.c.h | 2 +- src/USER-MGPT/pair_mgpt.cpp | 2 +- src/USER-MGPT/pair_mgpt.h | 2 +- src/USER-MISC/angle_cosine_shift.cpp | 2 +- src/USER-MISC/angle_cosine_shift.h | 2 +- src/USER-MISC/angle_cosine_shift_exp.cpp | 2 +- src/USER-MISC/angle_cosine_shift_exp.h | 2 +- src/USER-MISC/angle_dipole.cpp | 2 +- src/USER-MISC/angle_dipole.h | 2 +- src/USER-MISC/angle_fourier.cpp | 2 +- src/USER-MISC/angle_fourier.h | 2 +- src/USER-MISC/angle_fourier_simple.cpp | 2 +- src/USER-MISC/angle_fourier_simple.h | 2 +- src/USER-MISC/angle_gaussian.cpp | 2 +- src/USER-MISC/angle_gaussian.h | 2 +- src/USER-MISC/angle_quartic.cpp | 2 +- src/USER-MISC/angle_quartic.h | 2 +- src/USER-MISC/bond_gaussian.cpp | 2 +- src/USER-MISC/bond_gaussian.h | 2 +- src/USER-MISC/bond_harmonic_shift.cpp | 2 +- src/USER-MISC/bond_harmonic_shift.h | 2 +- src/USER-MISC/bond_harmonic_shift_cut.cpp | 2 +- src/USER-MISC/bond_harmonic_shift_cut.h | 2 +- src/USER-MISC/bond_special.cpp | 2 +- src/USER-MISC/bond_special.h | 2 +- src/USER-MISC/compute_ackland_atom.cpp | 2 +- src/USER-MISC/compute_ackland_atom.h | 2 +- src/USER-MISC/compute_basal_atom.cpp | 2 +- src/USER-MISC/compute_basal_atom.h | 2 +- src/USER-MISC/compute_cnp_atom.cpp | 2 +- src/USER-MISC/compute_cnp_atom.h | 2 +- src/USER-MISC/compute_entropy_atom.cpp | 2 +- src/USER-MISC/compute_entropy_atom.h | 2 +- src/USER-MISC/compute_gyration_shape.cpp | 2 +- src/USER-MISC/compute_gyration_shape.h | 2 +- .../compute_gyration_shape_chunk.cpp | 2 +- src/USER-MISC/compute_gyration_shape_chunk.h | 2 +- src/USER-MISC/compute_hma.cpp | 2 +- src/USER-MISC/compute_hma.h | 2 +- src/USER-MISC/compute_momentum.cpp | 2 +- src/USER-MISC/compute_momentum.h | 2 +- src/USER-MISC/compute_pressure_cylinder.cpp | 2 +- src/USER-MISC/compute_pressure_cylinder.h | 2 +- src/USER-MISC/compute_pressure_grem.cpp | 2 +- src/USER-MISC/compute_pressure_grem.h | 2 +- src/USER-MISC/compute_stress_mop.cpp | 2 +- src/USER-MISC/compute_stress_mop.h | 2 +- src/USER-MISC/compute_stress_mop_profile.cpp | 2 +- src/USER-MISC/compute_stress_mop_profile.h | 2 +- src/USER-MISC/compute_temp_rotate.cpp | 2 +- src/USER-MISC/compute_temp_rotate.h | 2 +- src/USER-MISC/compute_viscosity_cos.cpp | 2 +- src/USER-MISC/compute_viscosity_cos.h | 2 +- src/USER-MISC/dihedral_cosine_shift_exp.cpp | 2 +- src/USER-MISC/dihedral_cosine_shift_exp.h | 2 +- src/USER-MISC/dihedral_fourier.cpp | 2 +- src/USER-MISC/dihedral_fourier.h | 2 +- src/USER-MISC/dihedral_nharmonic.cpp | 2 +- src/USER-MISC/dihedral_nharmonic.h | 2 +- src/USER-MISC/dihedral_quadratic.cpp | 2 +- src/USER-MISC/dihedral_quadratic.h | 2 +- src/USER-MISC/dihedral_spherical.cpp | 4 +- src/USER-MISC/dihedral_spherical.h | 2 +- src/USER-MISC/dihedral_table.cpp | 2 +- src/USER-MISC/dihedral_table.h | 2 +- src/USER-MISC/dihedral_table_cut.cpp | 2 +- src/USER-MISC/dihedral_table_cut.h | 2 +- src/USER-MISC/fix_accelerate_cos.cpp | 2 +- src/USER-MISC/fix_accelerate_cos.h | 2 +- src/USER-MISC/fix_addtorque.cpp | 2 +- src/USER-MISC/fix_addtorque.h | 2 +- src/USER-MISC/fix_ave_correlate_long.cpp | 2 +- src/USER-MISC/fix_ave_correlate_long.h | 2 +- src/USER-MISC/fix_electron_stopping.cpp | 2 +- src/USER-MISC/fix_electron_stopping.h | 2 +- src/USER-MISC/fix_electron_stopping_fit.cpp | 2 +- src/USER-MISC/fix_electron_stopping_fit.h | 2 +- src/USER-MISC/fix_ffl.cpp | 2 +- src/USER-MISC/fix_ffl.h | 2 +- src/USER-MISC/fix_filter_corotate.cpp | 2 +- src/USER-MISC/fix_filter_corotate.h | 2 +- src/USER-MISC/fix_flow_gauss.cpp | 2 +- src/USER-MISC/fix_flow_gauss.h | 2 +- src/USER-MISC/fix_gle.cpp | 2 +- src/USER-MISC/fix_gle.h | 2 +- src/USER-MISC/fix_grem.cpp | 2 +- src/USER-MISC/fix_grem.h | 2 +- src/USER-MISC/fix_imd.cpp | 2 +- src/USER-MISC/fix_imd.h | 2 +- src/USER-MISC/fix_ipi.cpp | 2 +- src/USER-MISC/fix_ipi.h | 2 +- src/USER-MISC/fix_momentum_chunk.cpp | 2 +- src/USER-MISC/fix_momentum_chunk.h | 2 +- src/USER-MISC/fix_npt_cauchy.cpp | 2 +- src/USER-MISC/fix_npt_cauchy.h | 2 +- src/USER-MISC/fix_nvk.cpp | 2 +- src/USER-MISC/fix_nvk.h | 2 +- src/USER-MISC/fix_orient_eco.cpp | 2 +- src/USER-MISC/fix_orient_eco.h | 2 +- src/USER-MISC/fix_pafi.cpp | 2 +- src/USER-MISC/fix_pafi.h | 2 +- src/USER-MISC/fix_pimd.cpp | 2 +- src/USER-MISC/fix_pimd.h | 2 +- src/USER-MISC/fix_rhok.cpp | 2 +- src/USER-MISC/fix_rhok.h | 2 +- src/USER-MISC/fix_smd.cpp | 2 +- src/USER-MISC/fix_smd.h | 2 +- src/USER-MISC/fix_srp.cpp | 2 +- src/USER-MISC/fix_srp.h | 2 +- src/USER-MISC/fix_ti_spring.cpp | 2 +- src/USER-MISC/fix_ti_spring.h | 2 +- src/USER-MISC/fix_ttm_mod.cpp | 2 +- src/USER-MISC/fix_ttm_mod.h | 2 +- src/USER-MISC/fix_wall_ees.cpp | 2 +- src/USER-MISC/fix_wall_ees.h | 2 +- src/USER-MISC/fix_wall_reflect_stochastic.cpp | 2 +- src/USER-MISC/fix_wall_reflect_stochastic.h | 2 +- src/USER-MISC/fix_wall_region_ees.cpp | 2 +- src/USER-MISC/fix_wall_region_ees.h | 2 +- src/USER-MISC/improper_cossq.cpp | 2 +- src/USER-MISC/improper_cossq.h | 2 +- src/USER-MISC/improper_distance.cpp | 2 +- src/USER-MISC/improper_distance.h | 2 +- src/USER-MISC/improper_fourier.cpp | 2 +- src/USER-MISC/improper_fourier.h | 2 +- src/USER-MISC/improper_ring.cpp | 2 +- src/USER-MISC/improper_ring.h | 2 +- src/USER-MISC/pair_agni.cpp | 2 +- src/USER-MISC/pair_agni.h | 2 +- src/USER-MISC/pair_buck_mdf.cpp | 2 +- src/USER-MISC/pair_buck_mdf.h | 2 +- src/USER-MISC/pair_cosine_squared.cpp | 2 +- src/USER-MISC/pair_cosine_squared.h | 2 +- src/USER-MISC/pair_coul_diel.cpp | 2 +- src/USER-MISC/pair_coul_diel.h | 2 +- src/USER-MISC/pair_coul_shield.cpp | 2 +- src/USER-MISC/pair_coul_shield.h | 2 +- src/USER-MISC/pair_coul_slater_cut.cpp | 2 +- src/USER-MISC/pair_coul_slater_cut.h | 2 +- src/USER-MISC/pair_coul_slater_long.cpp | 2 +- src/USER-MISC/pair_coul_slater_long.h | 2 +- src/USER-MISC/pair_dpd_ext.cpp | 2 +- src/USER-MISC/pair_dpd_ext.h | 2 +- src/USER-MISC/pair_dpd_ext_tstat.cpp | 2 +- src/USER-MISC/pair_dpd_ext_tstat.h | 2 +- src/USER-MISC/pair_drip.cpp | 2 +- src/USER-MISC/pair_drip.h | 2 +- src/USER-MISC/pair_e3b.cpp | 2 +- src/USER-MISC/pair_e3b.h | 2 +- src/USER-MISC/pair_edip.cpp | 2 +- src/USER-MISC/pair_edip.h | 2 +- src/USER-MISC/pair_edip_multi.cpp | 2 +- src/USER-MISC/pair_edip_multi.h | 2 +- src/USER-MISC/pair_extep.cpp | 2 +- src/USER-MISC/pair_extep.h | 2 +- src/USER-MISC/pair_gauss_cut.cpp | 2 +- src/USER-MISC/pair_gauss_cut.h | 2 +- src/USER-MISC/pair_ilp_graphene_hbn.cpp | 2 +- src/USER-MISC/pair_ilp_graphene_hbn.h | 2 +- src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 2 +- src/USER-MISC/pair_kolmogorov_crespi_full.h | 2 +- src/USER-MISC/pair_kolmogorov_crespi_z.cpp | 2 +- src/USER-MISC/pair_kolmogorov_crespi_z.h | 2 +- src/USER-MISC/pair_lebedeva_z.cpp | 2 +- src/USER-MISC/pair_lebedeva_z.h | 2 +- src/USER-MISC/pair_lennard_mdf.cpp | 2 +- src/USER-MISC/pair_lennard_mdf.h | 2 +- src/USER-MISC/pair_list.cpp | 2 +- src/USER-MISC/pair_list.h | 2 +- src/USER-MISC/pair_lj_expand_coul_long.cpp | 2 +- src/USER-MISC/pair_lj_expand_coul_long.h | 2 +- src/USER-MISC/pair_lj_mdf.cpp | 2 +- src/USER-MISC/pair_lj_mdf.h | 2 +- src/USER-MISC/pair_lj_sf_dipole_sf.cpp | 2 +- src/USER-MISC/pair_lj_sf_dipole_sf.h | 2 +- src/USER-MISC/pair_local_density.cpp | 2 +- src/USER-MISC/pair_local_density.h | 2 +- src/USER-MISC/pair_meam_spline.cpp | 2 +- src/USER-MISC/pair_meam_spline.h | 2 +- src/USER-MISC/pair_meam_sw_spline.cpp | 2 +- src/USER-MISC/pair_meam_sw_spline.h | 2 +- src/USER-MISC/pair_momb.cpp | 2 +- src/USER-MISC/pair_momb.h | 2 +- src/USER-MISC/pair_morse_smooth_linear.cpp | 2 +- src/USER-MISC/pair_morse_smooth_linear.h | 2 +- src/USER-MISC/pair_srp.cpp | 2 +- src/USER-MISC/pair_srp.h | 2 +- src/USER-MISC/pair_tersoff_table.cpp | 2 +- src/USER-MISC/pair_tersoff_table.h | 2 +- src/USER-MISC/pair_wf_cut.cpp | 2 +- src/USER-MISC/pair_wf_cut.h | 2 +- src/USER-MISC/temper_grem.cpp | 2 +- src/USER-MISC/temper_grem.h | 2 +- src/USER-MISC/temper_npt.cpp | 2 +- src/USER-MISC/temper_npt.h | 2 +- src/USER-MOFFF/angle_class2_p6.cpp | 2 +- src/USER-MOFFF/angle_class2_p6.h | 2 +- src/USER-MOFFF/angle_cosine_buck6d.cpp | 2 +- src/USER-MOFFF/angle_cosine_buck6d.h | 2 +- .../improper_inversion_harmonic.cpp | 2 +- src/USER-MOFFF/improper_inversion_harmonic.h | 2 +- src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp | 2 +- src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h | 2 +- .../pair_buck6d_coul_gauss_long.cpp | 2 +- src/USER-MOFFF/pair_buck6d_coul_gauss_long.h | 2 +- src/USER-MOLFILE/dump_molfile.cpp | 2 +- src/USER-MOLFILE/dump_molfile.h | 2 +- src/USER-MOLFILE/molfile_interface.cpp | 2 +- src/USER-MOLFILE/molfile_interface.h | 2 +- src/USER-MOLFILE/reader_molfile.cpp | 2 +- src/USER-MOLFILE/reader_molfile.h | 2 +- src/USER-NETCDF/README | 2 +- src/USER-NETCDF/dump_netcdf.cpp | 2 +- src/USER-NETCDF/dump_netcdf.h | 2 +- src/USER-NETCDF/dump_netcdf_mpiio.cpp | 2 +- src/USER-NETCDF/dump_netcdf_mpiio.h | 2 +- src/USER-OMP/angle_charmm_omp.cpp | 2 +- src/USER-OMP/angle_charmm_omp.h | 2 +- src/USER-OMP/angle_class2_omp.cpp | 2 +- src/USER-OMP/angle_class2_omp.h | 2 +- src/USER-OMP/angle_cosine_delta_omp.cpp | 2 +- src/USER-OMP/angle_cosine_delta_omp.h | 2 +- src/USER-OMP/angle_cosine_omp.cpp | 2 +- src/USER-OMP/angle_cosine_omp.h | 2 +- src/USER-OMP/angle_cosine_periodic_omp.cpp | 2 +- src/USER-OMP/angle_cosine_periodic_omp.h | 2 +- src/USER-OMP/angle_cosine_shift_exp_omp.cpp | 2 +- src/USER-OMP/angle_cosine_shift_exp_omp.h | 2 +- src/USER-OMP/angle_cosine_shift_omp.cpp | 2 +- src/USER-OMP/angle_cosine_shift_omp.h | 2 +- src/USER-OMP/angle_cosine_squared_omp.cpp | 2 +- src/USER-OMP/angle_cosine_squared_omp.h | 2 +- src/USER-OMP/angle_dipole_omp.cpp | 2 +- src/USER-OMP/angle_dipole_omp.h | 2 +- src/USER-OMP/angle_fourier_omp.cpp | 2 +- src/USER-OMP/angle_fourier_omp.h | 2 +- src/USER-OMP/angle_fourier_simple_omp.cpp | 2 +- src/USER-OMP/angle_fourier_simple_omp.h | 2 +- src/USER-OMP/angle_harmonic_omp.cpp | 2 +- src/USER-OMP/angle_harmonic_omp.h | 2 +- src/USER-OMP/angle_quartic_omp.cpp | 2 +- src/USER-OMP/angle_quartic_omp.h | 2 +- src/USER-OMP/angle_sdk_omp.cpp | 2 +- src/USER-OMP/angle_sdk_omp.h | 2 +- src/USER-OMP/angle_table_omp.cpp | 2 +- src/USER-OMP/angle_table_omp.h | 2 +- src/USER-OMP/bond_class2_omp.cpp | 2 +- src/USER-OMP/bond_class2_omp.h | 2 +- src/USER-OMP/bond_fene_expand_omp.cpp | 2 +- src/USER-OMP/bond_fene_expand_omp.h | 2 +- src/USER-OMP/bond_fene_omp.cpp | 2 +- src/USER-OMP/bond_fene_omp.h | 2 +- src/USER-OMP/bond_gromos_omp.cpp | 2 +- src/USER-OMP/bond_gromos_omp.h | 2 +- src/USER-OMP/bond_harmonic_omp.cpp | 2 +- src/USER-OMP/bond_harmonic_omp.h | 2 +- src/USER-OMP/bond_harmonic_shift_cut_omp.cpp | 2 +- src/USER-OMP/bond_harmonic_shift_cut_omp.h | 2 +- src/USER-OMP/bond_harmonic_shift_omp.cpp | 2 +- src/USER-OMP/bond_harmonic_shift_omp.h | 2 +- src/USER-OMP/bond_morse_omp.cpp | 2 +- src/USER-OMP/bond_morse_omp.h | 2 +- src/USER-OMP/bond_nonlinear_omp.cpp | 2 +- src/USER-OMP/bond_nonlinear_omp.h | 2 +- src/USER-OMP/bond_quartic_omp.cpp | 2 +- src/USER-OMP/bond_quartic_omp.h | 2 +- src/USER-OMP/bond_table_omp.cpp | 2 +- src/USER-OMP/bond_table_omp.h | 2 +- src/USER-OMP/dihedral_charmm_omp.cpp | 2 +- src/USER-OMP/dihedral_charmm_omp.h | 2 +- src/USER-OMP/dihedral_class2_omp.cpp | 2 +- src/USER-OMP/dihedral_class2_omp.h | 2 +- .../dihedral_cosine_shift_exp_omp.cpp | 2 +- src/USER-OMP/dihedral_cosine_shift_exp_omp.h | 2 +- src/USER-OMP/dihedral_fourier_omp.cpp | 2 +- src/USER-OMP/dihedral_fourier_omp.h | 2 +- src/USER-OMP/dihedral_harmonic_omp.cpp | 2 +- src/USER-OMP/dihedral_harmonic_omp.h | 2 +- src/USER-OMP/dihedral_helix_omp.cpp | 2 +- src/USER-OMP/dihedral_helix_omp.h | 2 +- src/USER-OMP/dihedral_multi_harmonic_omp.cpp | 2 +- src/USER-OMP/dihedral_multi_harmonic_omp.h | 2 +- src/USER-OMP/dihedral_nharmonic_omp.cpp | 2 +- src/USER-OMP/dihedral_nharmonic_omp.h | 2 +- src/USER-OMP/dihedral_opls_omp.cpp | 2 +- src/USER-OMP/dihedral_opls_omp.h | 2 +- src/USER-OMP/dihedral_quadratic_omp.cpp | 2 +- src/USER-OMP/dihedral_quadratic_omp.h | 2 +- src/USER-OMP/dihedral_table_omp.cpp | 2 +- src/USER-OMP/dihedral_table_omp.h | 2 +- src/USER-OMP/domain_omp.cpp | 2 +- src/USER-OMP/ewald_omp.cpp | 2 +- src/USER-OMP/ewald_omp.h | 2 +- src/USER-OMP/fix_gravity_omp.cpp | 2 +- src/USER-OMP/fix_gravity_omp.h | 2 +- src/USER-OMP/fix_neigh_history_omp.cpp | 2 +- src/USER-OMP/fix_neigh_history_omp.h | 2 +- src/USER-OMP/fix_nh_asphere_omp.cpp | 2 +- src/USER-OMP/fix_nh_asphere_omp.h | 2 +- src/USER-OMP/fix_nh_omp.cpp | 2 +- src/USER-OMP/fix_nh_omp.h | 2 +- src/USER-OMP/fix_nh_sphere_omp.cpp | 2 +- src/USER-OMP/fix_nh_sphere_omp.h | 2 +- src/USER-OMP/fix_nph_asphere_omp.cpp | 2 +- src/USER-OMP/fix_nph_asphere_omp.h | 2 +- src/USER-OMP/fix_nph_omp.cpp | 2 +- src/USER-OMP/fix_nph_omp.h | 2 +- src/USER-OMP/fix_nph_sphere_omp.cpp | 2 +- src/USER-OMP/fix_nph_sphere_omp.h | 2 +- src/USER-OMP/fix_npt_asphere_omp.cpp | 2 +- src/USER-OMP/fix_npt_asphere_omp.h | 2 +- src/USER-OMP/fix_npt_omp.cpp | 2 +- src/USER-OMP/fix_npt_omp.h | 2 +- src/USER-OMP/fix_npt_sphere_omp.cpp | 2 +- src/USER-OMP/fix_npt_sphere_omp.h | 2 +- src/USER-OMP/fix_nve_omp.cpp | 2 +- src/USER-OMP/fix_nve_omp.h | 2 +- src/USER-OMP/fix_nve_sphere_omp.cpp | 2 +- src/USER-OMP/fix_nve_sphere_omp.h | 2 +- src/USER-OMP/fix_nvt_asphere_omp.cpp | 2 +- src/USER-OMP/fix_nvt_asphere_omp.h | 2 +- src/USER-OMP/fix_nvt_omp.cpp | 2 +- src/USER-OMP/fix_nvt_omp.h | 2 +- src/USER-OMP/fix_nvt_sllod_omp.cpp | 2 +- src/USER-OMP/fix_nvt_sphere_omp.cpp | 2 +- src/USER-OMP/fix_nvt_sphere_omp.h | 2 +- src/USER-OMP/fix_omp.cpp | 2 +- src/USER-OMP/fix_omp.h | 2 +- src/USER-OMP/fix_peri_neigh_omp.cpp | 2 +- src/USER-OMP/fix_peri_neigh_omp.h | 2 +- src/USER-OMP/fix_qeq_comb_omp.cpp | 2 +- src/USER-OMP/fix_qeq_comb_omp.h | 2 +- src/USER-OMP/fix_qeq_reax_omp.cpp | 2 +- src/USER-OMP/fix_qeq_reax_omp.h | 2 +- src/USER-OMP/fix_rigid_nh_omp.cpp | 2 +- src/USER-OMP/fix_rigid_nh_omp.h | 2 +- src/USER-OMP/fix_rigid_nph_omp.cpp | 2 +- src/USER-OMP/fix_rigid_nph_omp.h | 2 +- src/USER-OMP/fix_rigid_npt_omp.cpp | 2 +- src/USER-OMP/fix_rigid_npt_omp.h | 2 +- src/USER-OMP/fix_rigid_nve_omp.cpp | 2 +- src/USER-OMP/fix_rigid_nve_omp.h | 2 +- src/USER-OMP/fix_rigid_nvt_omp.cpp | 2 +- src/USER-OMP/fix_rigid_nvt_omp.h | 2 +- src/USER-OMP/fix_rigid_omp.cpp | 2 +- src/USER-OMP/fix_rigid_omp.h | 2 +- src/USER-OMP/fix_rigid_small_omp.cpp | 2 +- src/USER-OMP/fix_rigid_small_omp.h | 2 +- src/USER-OMP/improper_class2_omp.cpp | 2 +- src/USER-OMP/improper_class2_omp.h | 2 +- src/USER-OMP/improper_cossq_omp.cpp | 2 +- src/USER-OMP/improper_cossq_omp.h | 2 +- src/USER-OMP/improper_cvff_omp.cpp | 2 +- src/USER-OMP/improper_cvff_omp.h | 2 +- src/USER-OMP/improper_fourier_omp.cpp | 2 +- src/USER-OMP/improper_fourier_omp.h | 2 +- src/USER-OMP/improper_harmonic_omp.cpp | 2 +- src/USER-OMP/improper_harmonic_omp.h | 2 +- src/USER-OMP/improper_ring_omp.cpp | 2 +- src/USER-OMP/improper_ring_omp.h | 2 +- src/USER-OMP/improper_umbrella_omp.cpp | 2 +- src/USER-OMP/improper_umbrella_omp.h | 2 +- src/USER-OMP/msm_cg_omp.cpp | 2 +- src/USER-OMP/msm_cg_omp.h | 2 +- src/USER-OMP/msm_omp.cpp | 2 +- src/USER-OMP/msm_omp.h | 2 +- src/USER-OMP/npair_full_bin_atomonly_omp.cpp | 2 +- src/USER-OMP/npair_full_bin_atomonly_omp.h | 2 +- src/USER-OMP/npair_full_bin_ghost_omp.cpp | 2 +- src/USER-OMP/npair_full_bin_ghost_omp.h | 2 +- src/USER-OMP/npair_full_bin_omp.cpp | 2 +- src/USER-OMP/npair_full_bin_omp.h | 2 +- src/USER-OMP/npair_full_multi_old_omp.cpp | 2 +- src/USER-OMP/npair_full_multi_old_omp.h | 2 +- src/USER-OMP/npair_full_multi_omp.cpp | 2 +- src/USER-OMP/npair_full_multi_omp.h | 2 +- src/USER-OMP/npair_full_nsq_ghost_omp.cpp | 2 +- src/USER-OMP/npair_full_nsq_ghost_omp.h | 2 +- src/USER-OMP/npair_full_nsq_omp.cpp | 2 +- src/USER-OMP/npair_full_nsq_omp.h | 2 +- .../npair_half_bin_atomonly_newton_omp.cpp | 2 +- .../npair_half_bin_atomonly_newton_omp.h | 2 +- .../npair_half_bin_newtoff_ghost_omp.cpp | 2 +- .../npair_half_bin_newtoff_ghost_omp.h | 2 +- src/USER-OMP/npair_half_bin_newtoff_omp.cpp | 2 +- src/USER-OMP/npair_half_bin_newtoff_omp.h | 2 +- src/USER-OMP/npair_half_bin_newton_omp.cpp | 2 +- src/USER-OMP/npair_half_bin_newton_omp.h | 2 +- .../npair_half_bin_newton_tri_omp.cpp | 2 +- src/USER-OMP/npair_half_bin_newton_tri_omp.h | 2 +- src/USER-OMP/npair_half_multi_newtoff_omp.cpp | 2 +- src/USER-OMP/npair_half_multi_newtoff_omp.h | 2 +- src/USER-OMP/npair_half_multi_newton_omp.cpp | 2 +- src/USER-OMP/npair_half_multi_newton_omp.h | 2 +- .../npair_half_multi_newton_tri_omp.cpp | 2 +- .../npair_half_multi_newton_tri_omp.h | 2 +- .../npair_half_multi_old_newtoff_omp.cpp | 2 +- .../npair_half_multi_old_newtoff_omp.h | 2 +- .../npair_half_multi_old_newton_omp.cpp | 2 +- .../npair_half_multi_old_newton_omp.h | 2 +- .../npair_half_multi_old_newton_tri_omp.cpp | 2 +- .../npair_half_multi_old_newton_tri_omp.h | 2 +- .../npair_half_nsq_newtoff_ghost_omp.cpp | 2 +- .../npair_half_nsq_newtoff_ghost_omp.h | 2 +- src/USER-OMP/npair_half_nsq_newtoff_omp.cpp | 2 +- src/USER-OMP/npair_half_nsq_newtoff_omp.h | 2 +- src/USER-OMP/npair_half_nsq_newton_omp.cpp | 2 +- src/USER-OMP/npair_half_nsq_newton_omp.h | 2 +- .../npair_half_respa_bin_newtoff_omp.cpp | 2 +- .../npair_half_respa_bin_newtoff_omp.h | 2 +- .../npair_half_respa_bin_newton_omp.cpp | 2 +- .../npair_half_respa_bin_newton_omp.h | 2 +- .../npair_half_respa_bin_newton_tri_omp.cpp | 2 +- .../npair_half_respa_bin_newton_tri_omp.h | 2 +- .../npair_half_respa_nsq_newtoff_omp.cpp | 2 +- .../npair_half_respa_nsq_newtoff_omp.h | 2 +- .../npair_half_respa_nsq_newton_omp.cpp | 2 +- .../npair_half_respa_nsq_newton_omp.h | 2 +- .../npair_half_size_bin_newtoff_omp.cpp | 2 +- .../npair_half_size_bin_newtoff_omp.h | 2 +- .../npair_half_size_bin_newton_omp.cpp | 2 +- src/USER-OMP/npair_half_size_bin_newton_omp.h | 2 +- .../npair_half_size_bin_newton_tri_omp.cpp | 2 +- .../npair_half_size_bin_newton_tri_omp.h | 2 +- .../npair_half_size_multi_newtoff_omp.cpp | 2 +- .../npair_half_size_multi_newtoff_omp.h | 2 +- .../npair_half_size_multi_newton_omp.cpp | 2 +- .../npair_half_size_multi_newton_omp.h | 2 +- .../npair_half_size_multi_newton_tri_omp.cpp | 2 +- .../npair_half_size_multi_newton_tri_omp.h | 2 +- .../npair_half_size_multi_old_newtoff_omp.cpp | 2 +- .../npair_half_size_multi_old_newtoff_omp.h | 2 +- .../npair_half_size_multi_old_newton_omp.cpp | 2 +- .../npair_half_size_multi_old_newton_omp.h | 2 +- ...air_half_size_multi_old_newton_tri_omp.cpp | 2 +- ...npair_half_size_multi_old_newton_tri_omp.h | 2 +- .../npair_half_size_nsq_newtoff_omp.cpp | 2 +- .../npair_half_size_nsq_newtoff_omp.h | 2 +- .../npair_half_size_nsq_newton_omp.cpp | 2 +- src/USER-OMP/npair_half_size_nsq_newton_omp.h | 2 +- src/USER-OMP/npair_halffull_newtoff_omp.cpp | 2 +- src/USER-OMP/npair_halffull_newtoff_omp.h | 2 +- src/USER-OMP/npair_halffull_newton_omp.cpp | 2 +- src/USER-OMP/npair_halffull_newton_omp.h | 2 +- src/USER-OMP/npair_omp.h | 2 +- src/USER-OMP/npair_skip_omp.h | 2 +- src/USER-OMP/pair_adp_omp.cpp | 2 +- src/USER-OMP/pair_adp_omp.h | 2 +- src/USER-OMP/pair_agni_omp.cpp | 2 +- src/USER-OMP/pair_agni_omp.h | 2 +- src/USER-OMP/pair_airebo_morse_omp.cpp | 2 +- src/USER-OMP/pair_airebo_morse_omp.h | 2 +- src/USER-OMP/pair_airebo_omp.cpp | 2 +- src/USER-OMP/pair_airebo_omp.h | 2 +- src/USER-OMP/pair_beck_omp.cpp | 2 +- src/USER-OMP/pair_beck_omp.h | 2 +- src/USER-OMP/pair_born_coul_long_omp.cpp | 2 +- src/USER-OMP/pair_born_coul_long_omp.h | 2 +- src/USER-OMP/pair_born_coul_msm_omp.cpp | 2 +- src/USER-OMP/pair_born_coul_msm_omp.h | 2 +- src/USER-OMP/pair_born_coul_wolf_omp.cpp | 2 +- src/USER-OMP/pair_born_coul_wolf_omp.h | 2 +- src/USER-OMP/pair_born_omp.cpp | 2 +- src/USER-OMP/pair_born_omp.h | 2 +- src/USER-OMP/pair_brownian_omp.cpp | 2 +- src/USER-OMP/pair_brownian_omp.h | 2 +- src/USER-OMP/pair_brownian_poly_omp.cpp | 2 +- src/USER-OMP/pair_brownian_poly_omp.h | 2 +- src/USER-OMP/pair_buck_coul_cut_omp.cpp | 2 +- src/USER-OMP/pair_buck_coul_cut_omp.h | 2 +- src/USER-OMP/pair_buck_coul_long_omp.cpp | 2 +- src/USER-OMP/pair_buck_coul_long_omp.h | 2 +- src/USER-OMP/pair_buck_coul_msm_omp.cpp | 2 +- src/USER-OMP/pair_buck_coul_msm_omp.h | 2 +- src/USER-OMP/pair_buck_long_coul_long_omp.cpp | 2 +- src/USER-OMP/pair_buck_long_coul_long_omp.h | 2 +- src/USER-OMP/pair_buck_omp.cpp | 2 +- src/USER-OMP/pair_buck_omp.h | 2 +- src/USER-OMP/pair_colloid_omp.cpp | 2 +- src/USER-OMP/pair_colloid_omp.h | 2 +- src/USER-OMP/pair_comb_omp.cpp | 2 +- src/USER-OMP/pair_comb_omp.h | 2 +- src/USER-OMP/pair_coul_cut_global_omp.cpp | 2 +- src/USER-OMP/pair_coul_cut_global_omp.h | 2 +- src/USER-OMP/pair_coul_cut_omp.cpp | 2 +- src/USER-OMP/pair_coul_cut_omp.h | 2 +- src/USER-OMP/pair_coul_cut_soft_omp.cpp | 2 +- src/USER-OMP/pair_coul_cut_soft_omp.h | 2 +- src/USER-OMP/pair_coul_debye_omp.cpp | 2 +- src/USER-OMP/pair_coul_debye_omp.h | 2 +- src/USER-OMP/pair_coul_diel_omp.cpp | 2 +- src/USER-OMP/pair_coul_diel_omp.h | 2 +- src/USER-OMP/pair_coul_dsf_omp.cpp | 2 +- src/USER-OMP/pair_coul_dsf_omp.h | 2 +- src/USER-OMP/pair_coul_long_omp.cpp | 2 +- src/USER-OMP/pair_coul_long_omp.h | 2 +- src/USER-OMP/pair_coul_long_soft_omp.cpp | 2 +- src/USER-OMP/pair_coul_long_soft_omp.h | 2 +- src/USER-OMP/pair_coul_msm_omp.cpp | 2 +- src/USER-OMP/pair_coul_msm_omp.h | 2 +- src/USER-OMP/pair_coul_wolf_omp.cpp | 2 +- src/USER-OMP/pair_coul_wolf_omp.h | 2 +- src/USER-OMP/pair_dpd_omp.cpp | 2 +- src/USER-OMP/pair_dpd_omp.h | 2 +- src/USER-OMP/pair_dpd_tstat_omp.cpp | 2 +- src/USER-OMP/pair_dpd_tstat_omp.h | 2 +- src/USER-OMP/pair_eam_alloy_omp.cpp | 2 +- src/USER-OMP/pair_eam_alloy_omp.h | 2 +- src/USER-OMP/pair_eam_fs_omp.cpp | 2 +- src/USER-OMP/pair_eam_fs_omp.h | 2 +- src/USER-OMP/pair_eam_omp.cpp | 2 +- src/USER-OMP/pair_eam_omp.h | 2 +- src/USER-OMP/pair_edip_omp.cpp | 2 +- src/USER-OMP/pair_edip_omp.h | 2 +- src/USER-OMP/pair_eim_omp.cpp | 2 +- src/USER-OMP/pair_eim_omp.h | 2 +- src/USER-OMP/pair_gauss_cut_omp.cpp | 2 +- src/USER-OMP/pair_gauss_cut_omp.h | 2 +- src/USER-OMP/pair_gauss_omp.cpp | 2 +- src/USER-OMP/pair_gauss_omp.h | 2 +- src/USER-OMP/pair_gayberne_omp.cpp | 2 +- src/USER-OMP/pair_gayberne_omp.h | 2 +- src/USER-OMP/pair_gran_hertz_history_omp.cpp | 2 +- src/USER-OMP/pair_gran_hertz_history_omp.h | 2 +- src/USER-OMP/pair_gran_hooke_history_omp.cpp | 2 +- src/USER-OMP/pair_gran_hooke_history_omp.h | 2 +- src/USER-OMP/pair_gran_hooke_omp.cpp | 2 +- src/USER-OMP/pair_gran_hooke_omp.h | 2 +- src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp | 2 +- src/USER-OMP/pair_hbond_dreiding_lj_omp.h | 2 +- .../pair_hbond_dreiding_morse_omp.cpp | 2 +- src/USER-OMP/pair_hbond_dreiding_morse_omp.h | 2 +- src/USER-OMP/pair_lj96_cut_omp.cpp | 2 +- src/USER-OMP/pair_lj96_cut_omp.h | 2 +- ...air_lj_charmm_coul_charmm_implicit_omp.cpp | 2 +- .../pair_lj_charmm_coul_charmm_implicit_omp.h | 2 +- .../pair_lj_charmm_coul_charmm_omp.cpp | 2 +- src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h | 2 +- src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp | 2 +- src/USER-OMP/pair_lj_charmm_coul_long_omp.h | 2 +- .../pair_lj_charmm_coul_long_soft_omp.cpp | 2 +- .../pair_lj_charmm_coul_long_soft_omp.h | 2 +- src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp | 2 +- src/USER-OMP/pair_lj_charmm_coul_msm_omp.h | 2 +- src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp | 2 +- src/USER-OMP/pair_lj_class2_coul_cut_omp.h | 2 +- src/USER-OMP/pair_lj_class2_coul_long_omp.cpp | 2 +- src/USER-OMP/pair_lj_class2_coul_long_omp.h | 2 +- src/USER-OMP/pair_lj_class2_omp.cpp | 2 +- src/USER-OMP/pair_lj_class2_omp.h | 2 +- src/USER-OMP/pair_lj_cubic_omp.cpp | 2 +- src/USER-OMP/pair_lj_cubic_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_coul_cut_omp.h | 2 +- .../pair_lj_cut_coul_cut_soft_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_coul_debye_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_coul_dsf_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_long_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_coul_long_omp.h | 2 +- .../pair_lj_cut_coul_long_soft_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_coul_msm_omp.h | 2 +- src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_coul_wolf_omp.h | 2 +- src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_dipole_cut_omp.h | 2 +- src/USER-OMP/pair_lj_cut_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_omp.h | 2 +- src/USER-OMP/pair_lj_cut_soft_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_soft_omp.h | 2 +- src/USER-OMP/pair_lj_cut_thole_long_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_thole_long_omp.h | 2 +- src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h | 2 +- src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp | 2 +- src/USER-OMP/pair_lj_cut_tip4p_long_omp.h | 2 +- .../pair_lj_cut_tip4p_long_soft_omp.cpp | 2 +- .../pair_lj_cut_tip4p_long_soft_omp.h | 2 +- src/USER-OMP/pair_lj_expand_omp.cpp | 2 +- src/USER-OMP/pair_lj_expand_omp.h | 2 +- .../pair_lj_gromacs_coul_gromacs_omp.cpp | 2 +- .../pair_lj_gromacs_coul_gromacs_omp.h | 2 +- src/USER-OMP/pair_lj_gromacs_omp.cpp | 2 +- src/USER-OMP/pair_lj_gromacs_omp.h | 2 +- src/USER-OMP/pair_lj_long_coul_long_omp.cpp | 2 +- src/USER-OMP/pair_lj_long_coul_long_omp.h | 2 +- src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp | 2 +- src/USER-OMP/pair_lj_long_tip4p_long_omp.h | 2 +- src/USER-OMP/pair_lj_relres_omp.cpp | 2 +- src/USER-OMP/pair_lj_relres_omp.h | 2 +- src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp | 2 +- src/USER-OMP/pair_lj_sdk_coul_long_omp.h | 2 +- src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp | 2 +- src/USER-OMP/pair_lj_sdk_coul_msm_omp.h | 2 +- src/USER-OMP/pair_lj_sdk_omp.cpp | 2 +- src/USER-OMP/pair_lj_sdk_omp.h | 2 +- src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp | 2 +- src/USER-OMP/pair_lj_sf_dipole_sf_omp.h | 2 +- src/USER-OMP/pair_lj_smooth_linear_omp.cpp | 2 +- src/USER-OMP/pair_lj_smooth_linear_omp.h | 2 +- src/USER-OMP/pair_lj_smooth_omp.cpp | 2 +- src/USER-OMP/pair_lj_smooth_omp.h | 2 +- src/USER-OMP/pair_lubricate_omp.cpp | 2 +- src/USER-OMP/pair_lubricate_omp.h | 2 +- src/USER-OMP/pair_lubricate_poly_omp.cpp | 2 +- src/USER-OMP/pair_lubricate_poly_omp.h | 2 +- src/USER-OMP/pair_meam_spline_omp.cpp | 2 +- src/USER-OMP/pair_meam_spline_omp.h | 2 +- src/USER-OMP/pair_morse_omp.cpp | 2 +- src/USER-OMP/pair_morse_omp.h | 2 +- src/USER-OMP/pair_morse_smooth_linear_omp.cpp | 2 +- src/USER-OMP/pair_morse_smooth_linear_omp.h | 2 +- src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp | 2 +- src/USER-OMP/pair_nm_cut_coul_cut_omp.h | 2 +- src/USER-OMP/pair_nm_cut_coul_long_omp.cpp | 2 +- src/USER-OMP/pair_nm_cut_coul_long_omp.h | 2 +- src/USER-OMP/pair_nm_cut_omp.cpp | 2 +- src/USER-OMP/pair_nm_cut_omp.h | 2 +- src/USER-OMP/pair_peri_lps_omp.cpp | 2 +- src/USER-OMP/pair_peri_lps_omp.h | 2 +- src/USER-OMP/pair_peri_pmb_omp.cpp | 2 +- src/USER-OMP/pair_peri_pmb_omp.h | 2 +- src/USER-OMP/pair_reaxc_omp.cpp | 2 +- src/USER-OMP/pair_reaxc_omp.h | 2 +- src/USER-OMP/pair_rebo_omp.cpp | 2 +- src/USER-OMP/pair_rebo_omp.h | 2 +- src/USER-OMP/pair_resquared_omp.cpp | 2 +- src/USER-OMP/pair_resquared_omp.h | 2 +- src/USER-OMP/pair_soft_omp.cpp | 2 +- src/USER-OMP/pair_soft_omp.h | 2 +- src/USER-OMP/pair_sw_omp.cpp | 2 +- src/USER-OMP/pair_sw_omp.h | 2 +- src/USER-OMP/pair_table_omp.cpp | 2 +- src/USER-OMP/pair_table_omp.h | 2 +- src/USER-OMP/pair_tersoff_mod_c_omp.cpp | 2 +- src/USER-OMP/pair_tersoff_mod_c_omp.h | 2 +- src/USER-OMP/pair_tersoff_mod_omp.cpp | 2 +- src/USER-OMP/pair_tersoff_mod_omp.h | 2 +- src/USER-OMP/pair_tersoff_omp.cpp | 2 +- src/USER-OMP/pair_tersoff_omp.h | 2 +- src/USER-OMP/pair_tersoff_table_omp.cpp | 2 +- src/USER-OMP/pair_tersoff_table_omp.h | 2 +- src/USER-OMP/pair_tersoff_zbl_omp.cpp | 2 +- src/USER-OMP/pair_tersoff_zbl_omp.h | 2 +- src/USER-OMP/pair_tip4p_cut_omp.cpp | 2 +- src/USER-OMP/pair_tip4p_cut_omp.h | 2 +- src/USER-OMP/pair_tip4p_long_omp.cpp | 2 +- src/USER-OMP/pair_tip4p_long_omp.h | 2 +- src/USER-OMP/pair_tip4p_long_soft_omp.cpp | 2 +- src/USER-OMP/pair_tip4p_long_soft_omp.h | 2 +- src/USER-OMP/pair_ufm_omp.cpp | 2 +- src/USER-OMP/pair_ufm_omp.h | 2 +- src/USER-OMP/pair_vashishta_omp.cpp | 2 +- src/USER-OMP/pair_vashishta_omp.h | 2 +- src/USER-OMP/pair_vashishta_table_omp.cpp | 2 +- src/USER-OMP/pair_vashishta_table_omp.h | 2 +- src/USER-OMP/pair_yukawa_colloid_omp.cpp | 2 +- src/USER-OMP/pair_yukawa_colloid_omp.h | 2 +- src/USER-OMP/pair_yukawa_omp.cpp | 2 +- src/USER-OMP/pair_yukawa_omp.h | 2 +- src/USER-OMP/pair_zbl_omp.cpp | 2 +- src/USER-OMP/pair_zbl_omp.h | 2 +- src/USER-OMP/pppm_cg_omp.cpp | 2 +- src/USER-OMP/pppm_cg_omp.h | 2 +- src/USER-OMP/pppm_disp_omp.cpp | 2 +- src/USER-OMP/pppm_disp_omp.h | 2 +- src/USER-OMP/pppm_disp_tip4p_omp.cpp | 2 +- src/USER-OMP/pppm_disp_tip4p_omp.h | 2 +- src/USER-OMP/pppm_omp.cpp | 2 +- src/USER-OMP/pppm_omp.h | 2 +- src/USER-OMP/pppm_tip4p_omp.cpp | 2 +- src/USER-OMP/pppm_tip4p_omp.h | 2 +- src/USER-OMP/respa_omp.cpp | 2 +- src/USER-OMP/respa_omp.h | 2 +- src/USER-OMP/thr_data.cpp | 2 +- src/USER-OMP/thr_data.h | 2 +- src/USER-OMP/thr_omp.cpp | 2 +- src/USER-OMP/thr_omp.h | 2 +- src/USER-PACE/pair_pace.cpp | 2 +- src/USER-PACE/pair_pace.h | 2 +- src/USER-PHONON/dynamical_matrix.cpp | 2 +- src/USER-PHONON/fix_phonon.cpp | 2 +- src/USER-PHONON/third_order.cpp | 2 +- src/USER-PLUMED/fix_plumed.cpp | 2 +- src/USER-PLUMED/fix_plumed.h | 2 +- src/USER-PTM/README | 2 +- src/USER-PTM/compute_ptm_atom.cpp | 2 +- src/USER-PTM/compute_ptm_atom.h | 2 +- src/USER-QMMM/fix_qmmm.cpp | 2 +- src/USER-QMMM/fix_qmmm.h | 2 +- src/USER-QTB/fix_qbmsst.cpp | 2 +- src/USER-QTB/fix_qbmsst.h | 2 +- src/USER-QTB/fix_qtb.cpp | 2 +- src/USER-QTB/fix_qtb.h | 2 +- src/USER-QUIP/pair_quip.cpp | 2 +- src/USER-QUIP/pair_quip.h | 2 +- src/USER-REACTION/fix_bond_react.cpp | 2 +- src/USER-REACTION/fix_bond_react.h | 2 +- src/USER-REACTION/superpose3d.h | 2 +- src/USER-REAXC/compute_spec_atom.cpp | 2 +- src/USER-REAXC/compute_spec_atom.h | 2 +- src/USER-REAXC/fix_qeq_reax.cpp | 2 +- src/USER-REAXC/fix_qeq_reax.h | 2 +- src/USER-REAXC/fix_reaxc.cpp | 2 +- src/USER-REAXC/fix_reaxc.h | 2 +- src/USER-REAXC/fix_reaxc_bonds.cpp | 2 +- src/USER-REAXC/fix_reaxc_bonds.h | 2 +- src/USER-REAXC/fix_reaxc_species.cpp | 2 +- src/USER-REAXC/fix_reaxc_species.h | 2 +- src/USER-REAXC/pair_reaxc.cpp | 2 +- src/USER-REAXC/pair_reaxc.h | 2 +- src/USER-SCAFACOS/scafacos.cpp | 2 +- src/USER-SCAFACOS/scafacos.h | 2 +- src/USER-SDPD/fix_meso_move.cpp | 2 +- src/USER-SDPD/fix_meso_move.h | 2 +- src/USER-SDPD/fix_rigid_meso.cpp | 2 +- src/USER-SDPD/fix_rigid_meso.h | 2 +- .../pair_sdpd_taitwater_isothermal.cpp | 2 +- .../pair_sdpd_taitwater_isothermal.h | 2 +- src/USER-SMD/atom_vec_smd.cpp | 2 +- src/USER-SMD/atom_vec_smd.h | 2 +- src/USER-SMD/compute_smd_contact_radius.cpp | 2 +- src/USER-SMD/compute_smd_contact_radius.h | 2 +- src/USER-SMD/compute_smd_damage.cpp | 2 +- src/USER-SMD/compute_smd_damage.h | 2 +- src/USER-SMD/compute_smd_hourglass_error.cpp | 2 +- src/USER-SMD/compute_smd_hourglass_error.h | 2 +- src/USER-SMD/compute_smd_internal_energy.cpp | 2 +- src/USER-SMD/compute_smd_internal_energy.h | 2 +- src/USER-SMD/compute_smd_plastic_strain.cpp | 2 +- src/USER-SMD/compute_smd_plastic_strain.h | 2 +- .../compute_smd_plastic_strain_rate.cpp | 2 +- .../compute_smd_plastic_strain_rate.h | 2 +- src/USER-SMD/compute_smd_rho.cpp | 2 +- src/USER-SMD/compute_smd_rho.h | 2 +- src/USER-SMD/compute_smd_tlsph_defgrad.cpp | 2 +- src/USER-SMD/compute_smd_tlsph_defgrad.h | 2 +- src/USER-SMD/compute_smd_tlsph_dt.cpp | 2 +- src/USER-SMD/compute_smd_tlsph_dt.h | 2 +- src/USER-SMD/compute_smd_tlsph_num_neighs.cpp | 2 +- src/USER-SMD/compute_smd_tlsph_num_neighs.h | 2 +- src/USER-SMD/compute_smd_tlsph_shape.cpp | 2 +- src/USER-SMD/compute_smd_tlsph_shape.h | 2 +- src/USER-SMD/compute_smd_tlsph_strain.cpp | 2 +- src/USER-SMD/compute_smd_tlsph_strain.h | 2 +- .../compute_smd_tlsph_strain_rate.cpp | 2 +- src/USER-SMD/compute_smd_tlsph_strain_rate.h | 2 +- src/USER-SMD/compute_smd_tlsph_stress.cpp | 2 +- src/USER-SMD/compute_smd_tlsph_stress.h | 2 +- .../compute_smd_triangle_vertices.cpp | 2 +- src/USER-SMD/compute_smd_triangle_vertices.h | 2 +- src/USER-SMD/compute_smd_ulsph_effm.cpp | 2 +- src/USER-SMD/compute_smd_ulsph_effm.h | 2 +- src/USER-SMD/compute_smd_ulsph_num_neighs.cpp | 2 +- src/USER-SMD/compute_smd_ulsph_num_neighs.h | 2 +- src/USER-SMD/compute_smd_ulsph_strain.cpp | 2 +- src/USER-SMD/compute_smd_ulsph_strain.h | 2 +- .../compute_smd_ulsph_strain_rate.cpp | 2 +- src/USER-SMD/compute_smd_ulsph_strain_rate.h | 2 +- src/USER-SMD/compute_smd_ulsph_stress.cpp | 2 +- src/USER-SMD/compute_smd_ulsph_stress.h | 2 +- src/USER-SMD/compute_smd_vol.cpp | 2 +- src/USER-SMD/compute_smd_vol.h | 2 +- src/USER-SMD/fix_smd_adjust_dt.cpp | 2 +- src/USER-SMD/fix_smd_adjust_dt.h | 2 +- src/USER-SMD/fix_smd_integrate_tlsph.cpp | 2 +- src/USER-SMD/fix_smd_integrate_tlsph.h | 2 +- src/USER-SMD/fix_smd_integrate_ulsph.cpp | 2 +- src/USER-SMD/fix_smd_integrate_ulsph.h | 2 +- .../fix_smd_move_triangulated_surface.cpp | 2 +- .../fix_smd_move_triangulated_surface.h | 2 +- src/USER-SMD/fix_smd_setvel.cpp | 2 +- src/USER-SMD/fix_smd_setvel.h | 2 +- .../fix_smd_tlsph_reference_configuration.cpp | 2 +- .../fix_smd_tlsph_reference_configuration.h | 2 +- src/USER-SMD/fix_smd_wall_surface.cpp | 2 +- src/USER-SMD/fix_smd_wall_surface.h | 2 +- src/USER-SMD/pair_smd_hertz.cpp | 2 +- src/USER-SMD/pair_smd_hertz.h | 2 +- src/USER-SMD/pair_smd_tlsph.cpp | 2 +- src/USER-SMD/pair_smd_tlsph.h | 2 +- .../pair_smd_triangulated_surface.cpp | 2 +- src/USER-SMD/pair_smd_triangulated_surface.h | 2 +- src/USER-SMD/pair_smd_ulsph.cpp | 2 +- src/USER-SMD/pair_smd_ulsph.h | 2 +- src/USER-SMD/smd_material_models.cpp | 2 +- src/USER-SMD/smd_material_models.h | 2 +- src/USER-SMTBQ/pair_smtbq.cpp | 2 +- src/USER-SMTBQ/pair_smtbq.h | 2 +- src/USER-SPH/atom_vec_sph.cpp | 2 +- src/USER-SPH/atom_vec_sph.h | 2 +- src/USER-SPH/compute_sph_e_atom.cpp | 2 +- src/USER-SPH/compute_sph_e_atom.h | 2 +- src/USER-SPH/compute_sph_rho_atom.cpp | 2 +- src/USER-SPH/compute_sph_rho_atom.h | 2 +- src/USER-SPH/compute_sph_t_atom.cpp | 2 +- src/USER-SPH/compute_sph_t_atom.h | 2 +- src/USER-SPH/fix_sph.cpp | 2 +- src/USER-SPH/fix_sph.h | 2 +- src/USER-SPH/fix_sph_stationary.cpp | 2 +- src/USER-SPH/fix_sph_stationary.h | 2 +- src/USER-SPH/pair_sph_heatconduction.cpp | 2 +- src/USER-SPH/pair_sph_heatconduction.h | 2 +- src/USER-SPH/pair_sph_idealgas.cpp | 2 +- src/USER-SPH/pair_sph_idealgas.h | 2 +- src/USER-SPH/pair_sph_lj.cpp | 2 +- src/USER-SPH/pair_sph_lj.h | 2 +- src/USER-SPH/pair_sph_rhosum.cpp | 2 +- src/USER-SPH/pair_sph_rhosum.h | 2 +- src/USER-SPH/pair_sph_taitwater.cpp | 2 +- src/USER-SPH/pair_sph_taitwater.h | 2 +- src/USER-SPH/pair_sph_taitwater_morris.cpp | 2 +- src/USER-SPH/pair_sph_taitwater_morris.h | 2 +- src/USER-TALLY/compute_force_tally.cpp | 2 +- src/USER-TALLY/compute_force_tally.h | 2 +- src/USER-TALLY/compute_heat_flux_tally.cpp | 2 +- src/USER-TALLY/compute_heat_flux_tally.h | 2 +- src/USER-TALLY/compute_pe_mol_tally.cpp | 2 +- src/USER-TALLY/compute_pe_mol_tally.h | 2 +- src/USER-TALLY/compute_pe_tally.cpp | 2 +- src/USER-TALLY/compute_pe_tally.h | 2 +- src/USER-TALLY/compute_stress_tally.cpp | 2 +- src/USER-TALLY/compute_stress_tally.h | 2 +- src/USER-UEF/compute_pressure_uef.cpp | 2 +- src/USER-UEF/compute_pressure_uef.h | 2 +- src/USER-UEF/compute_temp_uef.cpp | 2 +- src/USER-UEF/compute_temp_uef.h | 2 +- src/USER-UEF/dump_cfg_uef.cpp | 2 +- src/USER-UEF/dump_cfg_uef.h | 2 +- src/USER-UEF/fix_nh_uef.cpp | 2 +- src/USER-UEF/fix_npt_uef.cpp | 2 +- src/USER-UEF/fix_npt_uef.h | 2 +- src/USER-UEF/fix_nvt_uef.cpp | 2 +- src/USER-UEF/fix_nvt_uef.h | 2 +- src/USER-UEF/uef_utils.cpp | 2 +- src/USER-UEF/uef_utils.h | 2 +- src/USER-VTK/dump_vtk.cpp | 2 +- src/USER-VTK/dump_vtk.h | 2 +- src/USER-YAFF/angle_cross.cpp | 2 +- src/USER-YAFF/angle_cross.h | 2 +- src/USER-YAFF/angle_mm3.cpp | 2 +- src/USER-YAFF/angle_mm3.h | 2 +- src/USER-YAFF/bond_mm3.cpp | 2 +- src/USER-YAFF/bond_mm3.h | 2 +- src/USER-YAFF/improper_distharm.cpp | 2 +- src/USER-YAFF/improper_distharm.h | 2 +- src/USER-YAFF/improper_sqdistharm.cpp | 2 +- src/USER-YAFF/improper_sqdistharm.h | 2 +- .../pair_lj_switch3_coulgauss_long.cpp | 2 +- .../pair_lj_switch3_coulgauss_long.h | 2 +- .../pair_mm3_switch3_coulgauss_long.cpp | 2 +- .../pair_mm3_switch3_coulgauss_long.h | 2 +- src/VORONOI/compute_voronoi_atom.cpp | 2 +- src/VORONOI/compute_voronoi_atom.h | 2 +- src/accelerator_kokkos.h | 2 +- src/accelerator_omp.h | 2 +- src/angle.cpp | 2 +- src/angle.h | 2 +- src/angle_deprecated.cpp | 2 +- src/angle_deprecated.h | 2 +- src/angle_hybrid.cpp | 2 +- src/angle_hybrid.h | 2 +- src/angle_zero.cpp | 2 +- src/angle_zero.h | 2 +- src/arg_info.cpp | 2 +- src/arg_info.h | 2 +- src/atom.cpp | 2 +- src/atom.h | 2 +- src/atom_map.cpp | 2 +- src/atom_map.h | 2 +- src/atom_masks.h | 2 +- src/atom_vec.cpp | 2 +- src/atom_vec.h | 2 +- src/atom_vec_atomic.cpp | 2 +- src/atom_vec_atomic.h | 2 +- src/atom_vec_body.cpp | 2 +- src/atom_vec_body.h | 2 +- src/atom_vec_charge.cpp | 2 +- src/atom_vec_charge.h | 2 +- src/atom_vec_ellipsoid.cpp | 2 +- src/atom_vec_ellipsoid.h | 2 +- src/atom_vec_hybrid.cpp | 2 +- src/atom_vec_hybrid.h | 2 +- src/atom_vec_line.cpp | 2 +- src/atom_vec_line.h | 2 +- src/atom_vec_sphere.cpp | 2 +- src/atom_vec_sphere.h | 2 +- src/atom_vec_tri.cpp | 2 +- src/atom_vec_tri.h | 2 +- src/balance.cpp | 2 +- src/balance.h | 2 +- src/body.cpp | 2 +- src/body.h | 2 +- src/bond.cpp | 2 +- src/bond.h | 2 +- src/bond_deprecated.cpp | 2 +- src/bond_deprecated.h | 2 +- src/bond_hybrid.cpp | 2 +- src/bond_hybrid.h | 2 +- src/bond_zero.cpp | 2 +- src/bond_zero.h | 2 +- src/change_box.cpp | 2 +- src/change_box.h | 2 +- src/citeme.cpp | 2 +- src/citeme.h | 2 +- src/comm.cpp | 2 +- src/comm.h | 2 +- src/comm_brick.cpp | 2 +- src/comm_brick.h | 2 +- src/comm_tiled.cpp | 2 +- src/comm_tiled.h | 2 +- src/command.h | 2 +- src/compute.cpp | 2 +- src/compute.h | 2 +- src/compute_adf.cpp | 2 +- src/compute_adf.h | 2 +- src/compute_aggregate_atom.cpp | 2 +- src/compute_aggregate_atom.h | 2 +- src/compute_angle.cpp | 2 +- src/compute_angle.h | 2 +- src/compute_angle_local.cpp | 2 +- src/compute_angle_local.h | 2 +- src/compute_angmom_chunk.cpp | 2 +- src/compute_angmom_chunk.h | 2 +- src/compute_bond.cpp | 2 +- src/compute_bond.h | 2 +- src/compute_bond_local.cpp | 2 +- src/compute_bond_local.h | 2 +- src/compute_centro_atom.cpp | 2 +- src/compute_centro_atom.h | 2 +- src/compute_centroid_stress_atom.cpp | 2 +- src/compute_centroid_stress_atom.h | 2 +- src/compute_chunk_atom.cpp | 2 +- src/compute_chunk_atom.h | 2 +- src/compute_chunk_spread_atom.cpp | 2 +- src/compute_chunk_spread_atom.h | 2 +- src/compute_cluster_atom.cpp | 2 +- src/compute_cluster_atom.h | 2 +- src/compute_cna_atom.cpp | 2 +- src/compute_cna_atom.h | 2 +- src/compute_com.cpp | 2 +- src/compute_com.h | 2 +- src/compute_com_chunk.cpp | 2 +- src/compute_com_chunk.h | 2 +- src/compute_contact_atom.cpp | 2 +- src/compute_contact_atom.h | 2 +- src/compute_coord_atom.cpp | 2 +- src/compute_coord_atom.h | 2 +- src/compute_deprecated.cpp | 2 +- src/compute_deprecated.h | 2 +- src/compute_dihedral.cpp | 2 +- src/compute_dihedral.h | 2 +- src/compute_dihedral_local.cpp | 2 +- src/compute_dihedral_local.h | 2 +- src/compute_dipole_chunk.cpp | 2 +- src/compute_dipole_chunk.h | 2 +- src/compute_displace_atom.cpp | 2 +- src/compute_displace_atom.h | 2 +- src/compute_erotate_sphere.cpp | 2 +- src/compute_erotate_sphere.h | 2 +- src/compute_erotate_sphere_atom.cpp | 2 +- src/compute_erotate_sphere_atom.h | 2 +- src/compute_fragment_atom.cpp | 2 +- src/compute_fragment_atom.h | 2 +- src/compute_global_atom.cpp | 2 +- src/compute_global_atom.h | 2 +- src/compute_group_group.cpp | 2 +- src/compute_group_group.h | 2 +- src/compute_gyration.cpp | 2 +- src/compute_gyration.h | 2 +- src/compute_gyration_chunk.cpp | 2 +- src/compute_gyration_chunk.h | 2 +- src/compute_heat_flux.cpp | 2 +- src/compute_heat_flux.h | 2 +- src/compute_hexorder_atom.cpp | 2 +- src/compute_hexorder_atom.h | 2 +- src/compute_improper.cpp | 2 +- src/compute_improper.h | 2 +- src/compute_improper_local.cpp | 2 +- src/compute_improper_local.h | 2 +- src/compute_inertia_chunk.cpp | 2 +- src/compute_inertia_chunk.h | 2 +- src/compute_ke.cpp | 2 +- src/compute_ke.h | 2 +- src/compute_ke_atom.cpp | 2 +- src/compute_ke_atom.h | 2 +- src/compute_msd.cpp | 2 +- src/compute_msd.h | 2 +- src/compute_msd_chunk.cpp | 2 +- src/compute_msd_chunk.h | 2 +- src/compute_omega_chunk.cpp | 2 +- src/compute_omega_chunk.h | 2 +- src/compute_orientorder_atom.cpp | 2 +- src/compute_orientorder_atom.h | 2 +- src/compute_pair.cpp | 2 +- src/compute_pair.h | 2 +- src/compute_pair_local.cpp | 2 +- src/compute_pair_local.h | 2 +- src/compute_pe.cpp | 2 +- src/compute_pe.h | 2 +- src/compute_pe_atom.cpp | 2 +- src/compute_pe_atom.h | 2 +- src/compute_pressure.cpp | 2 +- src/compute_pressure.h | 2 +- src/compute_property_atom.cpp | 2 +- src/compute_property_atom.h | 2 +- src/compute_property_chunk.cpp | 2 +- src/compute_property_chunk.h | 2 +- src/compute_property_local.cpp | 2 +- src/compute_property_local.h | 2 +- src/compute_rdf.cpp | 2 +- src/compute_rdf.h | 2 +- src/compute_reduce.cpp | 2 +- src/compute_reduce.h | 2 +- src/compute_reduce_chunk.cpp | 2 +- src/compute_reduce_chunk.h | 2 +- src/compute_reduce_region.cpp | 2 +- src/compute_reduce_region.h | 2 +- src/compute_slice.cpp | 2 +- src/compute_slice.h | 2 +- src/compute_stress_atom.cpp | 2 +- src/compute_stress_atom.h | 2 +- src/compute_temp.cpp | 2 +- src/compute_temp.h | 2 +- src/compute_temp_chunk.cpp | 2 +- src/compute_temp_chunk.h | 2 +- src/compute_temp_com.cpp | 2 +- src/compute_temp_com.h | 2 +- src/compute_temp_deform.cpp | 2 +- src/compute_temp_deform.h | 2 +- src/compute_temp_partial.cpp | 2 +- src/compute_temp_partial.h | 2 +- src/compute_temp_profile.cpp | 2 +- src/compute_temp_profile.h | 2 +- src/compute_temp_ramp.cpp | 2 +- src/compute_temp_ramp.h | 2 +- src/compute_temp_region.cpp | 2 +- src/compute_temp_region.h | 2 +- src/compute_temp_sphere.cpp | 2 +- src/compute_temp_sphere.h | 2 +- src/compute_torque_chunk.cpp | 2 +- src/compute_torque_chunk.h | 2 +- src/compute_vacf.cpp | 2 +- src/compute_vacf.h | 2 +- src/compute_vcm_chunk.cpp | 2 +- src/compute_vcm_chunk.h | 2 +- src/create_atoms.cpp | 2 +- src/create_atoms.h | 2 +- src/create_bonds.cpp | 2 +- src/create_bonds.h | 2 +- src/create_box.cpp | 2 +- src/create_box.h | 2 +- src/delete_atoms.cpp | 2 +- src/delete_atoms.h | 2 +- src/delete_bonds.cpp | 2 +- src/delete_bonds.h | 2 +- src/deprecated.cpp | 2 +- src/deprecated.h | 2 +- src/dihedral.cpp | 2 +- src/dihedral.h | 2 +- src/dihedral_deprecated.cpp | 2 +- src/dihedral_deprecated.h | 2 +- src/dihedral_hybrid.cpp | 2 +- src/dihedral_hybrid.h | 2 +- src/dihedral_zero.cpp | 2 +- src/dihedral_zero.h | 2 +- src/displace_atoms.cpp | 2 +- src/displace_atoms.h | 2 +- src/domain.cpp | 2 +- src/domain.h | 2 +- src/dump.cpp | 2 +- src/dump.h | 2 +- src/dump_atom.cpp | 2 +- src/dump_atom.h | 2 +- src/dump_cfg.cpp | 2 +- src/dump_cfg.h | 2 +- src/dump_custom.cpp | 2 +- src/dump_custom.h | 2 +- src/dump_dcd.cpp | 2 +- src/dump_dcd.h | 2 +- src/dump_deprecated.cpp | 2 +- src/dump_deprecated.h | 2 +- src/dump_image.cpp | 2 +- src/dump_image.h | 2 +- src/dump_local.cpp | 2 +- src/dump_local.h | 2 +- src/dump_movie.cpp | 2 +- src/dump_movie.h | 2 +- src/dump_xyz.cpp | 2 +- src/dump_xyz.h | 2 +- src/error.cpp | 2 +- src/error.h | 2 +- src/exceptions.h | 2 +- src/file_writer.h | 2 +- src/finish.cpp | 2 +- src/finish.h | 2 +- src/fix.cpp | 2 +- src/fix.h | 2 +- src/fix_adapt.cpp | 2 +- src/fix_adapt.h | 2 +- src/fix_addforce.cpp | 2 +- src/fix_addforce.h | 2 +- src/fix_ave_atom.cpp | 2 +- src/fix_ave_atom.h | 2 +- src/fix_ave_chunk.cpp | 2 +- src/fix_ave_chunk.h | 2 +- src/fix_ave_correlate.cpp | 2 +- src/fix_ave_correlate.h | 2 +- src/fix_ave_histo.cpp | 2 +- src/fix_ave_histo.h | 2 +- src/fix_ave_histo_weight.cpp | 2 +- src/fix_ave_histo_weight.h | 2 +- src/fix_ave_time.cpp | 2 +- src/fix_ave_time.h | 2 +- src/fix_aveforce.cpp | 2 +- src/fix_aveforce.h | 2 +- src/fix_balance.cpp | 2 +- src/fix_balance.h | 2 +- src/fix_box_relax.cpp | 2 +- src/fix_box_relax.h | 2 +- src/fix_controller.cpp | 2 +- src/fix_controller.h | 2 +- src/fix_deform.cpp | 2 +- src/fix_deform.h | 2 +- src/fix_deprecated.cpp | 2 +- src/fix_deprecated.h | 2 +- src/fix_drag.cpp | 2 +- src/fix_drag.h | 2 +- src/fix_dt_reset.cpp | 2 +- src/fix_dt_reset.h | 2 +- src/fix_dummy.cpp | 2 +- src/fix_dummy.h | 2 +- src/fix_enforce2d.cpp | 2 +- src/fix_enforce2d.h | 2 +- src/fix_external.cpp | 2 +- src/fix_external.h | 2 +- src/fix_gravity.cpp | 2 +- src/fix_gravity.h | 2 +- src/fix_group.cpp | 2 +- src/fix_group.h | 2 +- src/fix_halt.cpp | 2 +- src/fix_halt.h | 2 +- src/fix_heat.cpp | 2 +- src/fix_heat.h | 2 +- src/fix_indent.cpp | 2 +- src/fix_indent.h | 2 +- src/fix_langevin.cpp | 2 +- src/fix_langevin.h | 2 +- src/fix_lineforce.cpp | 2 +- src/fix_lineforce.h | 2 +- src/fix_minimize.cpp | 2 +- src/fix_minimize.h | 2 +- src/fix_momentum.cpp | 2 +- src/fix_momentum.h | 2 +- src/fix_move.cpp | 2 +- src/fix_move.h | 2 +- src/fix_neigh_history.cpp | 2 +- src/fix_neigh_history.h | 2 +- src/fix_nh.cpp | 2 +- src/fix_nh.h | 2 +- src/fix_nh_sphere.cpp | 2 +- src/fix_nh_sphere.h | 2 +- src/fix_nph.cpp | 2 +- src/fix_nph.h | 2 +- src/fix_nph_sphere.cpp | 2 +- src/fix_nph_sphere.h | 2 +- src/fix_npt.cpp | 2 +- src/fix_npt.h | 2 +- src/fix_npt_sphere.cpp | 2 +- src/fix_npt_sphere.h | 2 +- src/fix_numdiff.cpp | 2 +- src/fix_numdiff.h | 2 +- src/fix_nve.cpp | 2 +- src/fix_nve.h | 2 +- src/fix_nve_limit.cpp | 2 +- src/fix_nve_limit.h | 2 +- src/fix_nve_noforce.cpp | 2 +- src/fix_nve_noforce.h | 2 +- src/fix_nve_sphere.cpp | 2 +- src/fix_nve_sphere.h | 2 +- src/fix_nvt.cpp | 2 +- src/fix_nvt.h | 2 +- src/fix_nvt_sllod.cpp | 2 +- src/fix_nvt_sphere.cpp | 2 +- src/fix_nvt_sphere.h | 2 +- src/fix_planeforce.cpp | 2 +- src/fix_planeforce.h | 2 +- src/fix_press_berendsen.cpp | 2 +- src/fix_press_berendsen.h | 2 +- src/fix_print.cpp | 2 +- src/fix_print.h | 2 +- src/fix_property_atom.cpp | 2 +- src/fix_property_atom.h | 2 +- src/fix_read_restart.cpp | 2 +- src/fix_read_restart.h | 2 +- src/fix_recenter.cpp | 2 +- src/fix_recenter.h | 2 +- src/fix_respa.cpp | 2 +- src/fix_respa.h | 2 +- src/fix_restrain.cpp | 2 +- src/fix_restrain.h | 2 +- src/fix_setforce.cpp | 2 +- src/fix_setforce.h | 2 +- src/fix_spring.cpp | 2 +- src/fix_spring.h | 2 +- src/fix_spring_chunk.cpp | 2 +- src/fix_spring_chunk.h | 2 +- src/fix_spring_rg.cpp | 2 +- src/fix_spring_rg.h | 2 +- src/fix_spring_self.cpp | 2 +- src/fix_spring_self.h | 2 +- src/fix_store.cpp | 2 +- src/fix_store.h | 2 +- src/fix_store_force.cpp | 2 +- src/fix_store_force.h | 2 +- src/fix_store_state.cpp | 2 +- src/fix_store_state.h | 2 +- src/fix_temp_berendsen.cpp | 2 +- src/fix_temp_berendsen.h | 2 +- src/fix_temp_csld.cpp | 2 +- src/fix_temp_csld.h | 2 +- src/fix_temp_csvr.cpp | 2 +- src/fix_temp_csvr.h | 2 +- src/fix_temp_rescale.cpp | 2 +- src/fix_temp_rescale.h | 2 +- src/fix_tmd.cpp | 2 +- src/fix_tmd.h | 2 +- src/fix_vector.cpp | 2 +- src/fix_vector.h | 2 +- src/fix_viscous.cpp | 2 +- src/fix_viscous.h | 2 +- src/fix_wall.cpp | 2 +- src/fix_wall.h | 2 +- src/fix_wall_harmonic.cpp | 2 +- src/fix_wall_harmonic.h | 2 +- src/fix_wall_lj1043.cpp | 2 +- src/fix_wall_lj1043.h | 2 +- src/fix_wall_lj126.cpp | 2 +- src/fix_wall_lj126.h | 2 +- src/fix_wall_lj93.cpp | 2 +- src/fix_wall_lj93.h | 2 +- src/fix_wall_morse.cpp | 2 +- src/fix_wall_morse.h | 2 +- src/fix_wall_reflect.cpp | 2 +- src/fix_wall_reflect.h | 2 +- src/fix_wall_region.cpp | 2 +- src/fix_wall_region.h | 2 +- src/force.cpp | 2 +- src/force.h | 2 +- src/group.cpp | 2 +- src/group.h | 2 +- src/image.cpp | 2 +- src/image.h | 2 +- src/imbalance.cpp | 2 +- src/imbalance.h | 2 +- src/imbalance_group.cpp | 2 +- src/imbalance_group.h | 2 +- src/imbalance_neigh.cpp | 2 +- src/imbalance_neigh.h | 2 +- src/imbalance_store.cpp | 2 +- src/imbalance_store.h | 2 +- src/imbalance_time.cpp | 2 +- src/imbalance_time.h | 2 +- src/imbalance_var.cpp | 2 +- src/imbalance_var.h | 2 +- src/improper.cpp | 2 +- src/improper.h | 2 +- src/improper_deprecated.cpp | 2 +- src/improper_deprecated.h | 2 +- src/improper_hybrid.cpp | 2 +- src/improper_hybrid.h | 2 +- src/improper_zero.cpp | 2 +- src/improper_zero.h | 2 +- src/info.cpp | 2 +- src/info.h | 2 +- src/input.cpp | 2 +- src/input.h | 2 +- src/integrate.cpp | 2 +- src/integrate.h | 2 +- src/irregular.cpp | 2 +- src/irregular.h | 2 +- src/kspace.cpp | 2 +- src/kspace.h | 2 +- src/kspace_deprecated.cpp | 2 +- src/kspace_deprecated.h | 2 +- src/lammps.cpp | 2 +- src/lammps.h | 2 +- src/lammpsplugin.h | 2 +- src/lattice.cpp | 2 +- src/lattice.h | 2 +- src/library.cpp | 2 +- src/library.h | 2 +- src/lmppython.cpp | 2 +- src/lmppython.h | 2 +- src/lmprestart.h | 2 +- src/lmptype.h | 2 +- src/lmpwindows.h | 2 +- src/main.cpp | 2 +- src/math_const.h | 2 +- src/math_eigen.cpp | 2 +- src/math_eigen.h | 2 +- src/math_eigen_impl.h | 2 +- src/math_extra.cpp | 2 +- src/math_extra.h | 2 +- src/math_special.h | 2 +- src/memory.cpp | 2 +- src/memory.h | 2 +- src/min.cpp | 2 +- src/min.h | 2 +- src/min_cg.cpp | 2 +- src/min_cg.h | 2 +- src/min_fire.cpp | 2 +- src/min_fire.h | 2 +- src/min_fire_old.cpp | 2 +- src/min_fire_old.h | 2 +- src/min_hftn.cpp | 2 +- src/min_hftn.h | 2 +- src/min_linesearch.cpp | 2 +- src/min_linesearch.h | 2 +- src/min_quickmin.cpp | 2 +- src/min_quickmin.h | 2 +- src/min_sd.cpp | 2 +- src/min_sd.h | 2 +- src/minimize.cpp | 2 +- src/minimize.h | 2 +- src/modify.cpp | 2 +- src/modify.h | 2 +- src/molecule.cpp | 2 +- src/molecule.h | 2 +- src/mpiio.h | 2 +- src/my_page.cpp | 2 +- src/my_page.h | 2 +- src/my_pool_chunk.cpp | 2 +- src/my_pool_chunk.h | 2 +- src/nbin.cpp | 2 +- src/nbin.h | 2 +- src/nbin_multi.cpp | 2 +- src/nbin_multi.h | 2 +- src/nbin_standard.cpp | 2 +- src/nbin_standard.h | 2 +- src/neigh_list.cpp | 2 +- src/neigh_list.h | 2 +- src/neigh_request.cpp | 2 +- src/neigh_request.h | 2 +- src/neighbor.cpp | 2 +- src/neighbor.h | 2 +- src/npair.cpp | 2 +- src/npair.h | 2 +- src/npair_copy.cpp | 2 +- src/npair_copy.h | 2 +- src/npair_full_bin.cpp | 2 +- src/npair_full_bin.h | 2 +- src/npair_full_bin_atomonly.cpp | 2 +- src/npair_full_bin_atomonly.h | 2 +- src/npair_full_bin_ghost.cpp | 2 +- src/npair_full_bin_ghost.h | 2 +- src/npair_full_multi.cpp | 2 +- src/npair_full_multi.h | 2 +- src/npair_full_multi_old.cpp | 2 +- src/npair_full_multi_old.h | 2 +- src/npair_full_nsq.cpp | 2 +- src/npair_full_nsq.h | 2 +- src/npair_full_nsq_ghost.cpp | 2 +- src/npair_full_nsq_ghost.h | 2 +- src/npair_half_bin_atomonly_newton.cpp | 2 +- src/npair_half_bin_atomonly_newton.h | 2 +- src/npair_half_bin_newtoff.cpp | 2 +- src/npair_half_bin_newtoff.h | 2 +- src/npair_half_bin_newtoff_ghost.cpp | 2 +- src/npair_half_bin_newtoff_ghost.h | 2 +- src/npair_half_bin_newton.cpp | 2 +- src/npair_half_bin_newton.h | 2 +- src/npair_half_bin_newton_tri.cpp | 2 +- src/npair_half_bin_newton_tri.h | 2 +- src/npair_half_multi_newtoff.cpp | 2 +- src/npair_half_multi_newtoff.h | 2 +- src/npair_half_multi_newton.cpp | 2 +- src/npair_half_multi_newton.h | 2 +- src/npair_half_multi_newton_tri.cpp | 2 +- src/npair_half_multi_newton_tri.h | 2 +- src/npair_half_multi_old_newtoff.cpp | 2 +- src/npair_half_multi_old_newtoff.h | 2 +- src/npair_half_multi_old_newton.cpp | 2 +- src/npair_half_multi_old_newton.h | 2 +- src/npair_half_multi_old_newton_tri.cpp | 2 +- src/npair_half_multi_old_newton_tri.h | 2 +- src/npair_half_nsq_newtoff.cpp | 2 +- src/npair_half_nsq_newtoff.h | 2 +- src/npair_half_nsq_newtoff_ghost.cpp | 2 +- src/npair_half_nsq_newtoff_ghost.h | 2 +- src/npair_half_nsq_newton.cpp | 2 +- src/npair_half_nsq_newton.h | 2 +- src/npair_half_respa_bin_newtoff.cpp | 2 +- src/npair_half_respa_bin_newtoff.h | 2 +- src/npair_half_respa_bin_newton.cpp | 2 +- src/npair_half_respa_bin_newton.h | 2 +- src/npair_half_respa_bin_newton_tri.cpp | 2 +- src/npair_half_respa_bin_newton_tri.h | 2 +- src/npair_half_respa_nsq_newtoff.cpp | 2 +- src/npair_half_respa_nsq_newtoff.h | 2 +- src/npair_half_respa_nsq_newton.cpp | 2 +- src/npair_half_respa_nsq_newton.h | 2 +- src/npair_half_size_bin_newtoff.cpp | 2 +- src/npair_half_size_bin_newtoff.h | 2 +- src/npair_half_size_bin_newton.cpp | 2 +- src/npair_half_size_bin_newton.h | 2 +- src/npair_half_size_bin_newton_tri.cpp | 2 +- src/npair_half_size_bin_newton_tri.h | 2 +- src/npair_half_size_multi_newtoff.cpp | 2 +- src/npair_half_size_multi_newtoff.h | 2 +- src/npair_half_size_multi_newton.cpp | 2 +- src/npair_half_size_multi_newton.h | 2 +- src/npair_half_size_multi_newton_tri.cpp | 2 +- src/npair_half_size_multi_newton_tri.h | 2 +- src/npair_half_size_multi_old_newtoff.cpp | 2 +- src/npair_half_size_multi_old_newtoff.h | 2 +- src/npair_half_size_multi_old_newton.cpp | 2 +- src/npair_half_size_multi_old_newton.h | 2 +- src/npair_half_size_multi_old_newton_tri.cpp | 2 +- src/npair_half_size_multi_old_newton_tri.h | 2 +- src/npair_half_size_nsq_newtoff.cpp | 2 +- src/npair_half_size_nsq_newtoff.h | 2 +- src/npair_half_size_nsq_newton.cpp | 2 +- src/npair_half_size_nsq_newton.h | 2 +- src/npair_halffull_newtoff.cpp | 2 +- src/npair_halffull_newtoff.h | 2 +- src/npair_halffull_newton.cpp | 2 +- src/npair_halffull_newton.h | 2 +- src/npair_skip.cpp | 2 +- src/npair_skip.h | 2 +- src/npair_skip_respa.cpp | 2 +- src/npair_skip_respa.h | 2 +- src/npair_skip_size.cpp | 2 +- src/npair_skip_size.h | 2 +- src/npair_skip_size_off2on.cpp | 2 +- src/npair_skip_size_off2on.h | 2 +- src/npair_skip_size_off2on_oneside.cpp | 2 +- src/npair_skip_size_off2on_oneside.h | 2 +- src/nstencil.cpp | 2 +- src/nstencil.h | 2 +- src/nstencil_full_bin_2d.cpp | 2 +- src/nstencil_full_bin_2d.h | 2 +- src/nstencil_full_bin_3d.cpp | 2 +- src/nstencil_full_bin_3d.h | 2 +- src/nstencil_full_ghost_bin_2d.cpp | 2 +- src/nstencil_full_ghost_bin_2d.h | 2 +- src/nstencil_full_ghost_bin_3d.cpp | 2 +- src/nstencil_full_ghost_bin_3d.h | 2 +- src/nstencil_full_multi_2d.cpp | 2 +- src/nstencil_full_multi_2d.h | 2 +- src/nstencil_full_multi_3d.cpp | 2 +- src/nstencil_full_multi_3d.h | 2 +- src/nstencil_full_multi_old_2d.cpp | 2 +- src/nstencil_full_multi_old_2d.h | 2 +- src/nstencil_full_multi_old_3d.cpp | 2 +- src/nstencil_full_multi_old_3d.h | 2 +- src/nstencil_half_bin_2d.cpp | 2 +- src/nstencil_half_bin_2d.h | 2 +- src/nstencil_half_bin_2d_tri.cpp | 2 +- src/nstencil_half_bin_2d_tri.h | 2 +- src/nstencil_half_bin_3d.cpp | 2 +- src/nstencil_half_bin_3d.h | 2 +- src/nstencil_half_bin_3d_tri.cpp | 2 +- src/nstencil_half_bin_3d_tri.h | 2 +- src/nstencil_half_multi_2d.cpp | 2 +- src/nstencil_half_multi_2d.h | 2 +- src/nstencil_half_multi_2d_tri.cpp | 2 +- src/nstencil_half_multi_2d_tri.h | 2 +- src/nstencil_half_multi_3d.cpp | 2 +- src/nstencil_half_multi_3d.h | 2 +- src/nstencil_half_multi_3d_tri.cpp | 2 +- src/nstencil_half_multi_3d_tri.h | 2 +- src/nstencil_half_multi_old_2d.cpp | 2 +- src/nstencil_half_multi_old_2d.h | 2 +- src/nstencil_half_multi_old_2d_tri.cpp | 2 +- src/nstencil_half_multi_old_2d_tri.h | 2 +- src/nstencil_half_multi_old_3d.cpp | 2 +- src/nstencil_half_multi_old_3d.h | 2 +- src/nstencil_half_multi_old_3d_tri.cpp | 2 +- src/nstencil_half_multi_old_3d_tri.h | 2 +- src/ntopo.cpp | 2 +- src/ntopo.h | 2 +- src/ntopo_angle_all.cpp | 2 +- src/ntopo_angle_all.h | 2 +- src/ntopo_angle_partial.cpp | 2 +- src/ntopo_angle_partial.h | 2 +- src/ntopo_angle_template.cpp | 2 +- src/ntopo_angle_template.h | 2 +- src/ntopo_bond_all.cpp | 2 +- src/ntopo_bond_all.h | 2 +- src/ntopo_bond_partial.cpp | 2 +- src/ntopo_bond_partial.h | 2 +- src/ntopo_bond_template.cpp | 2 +- src/ntopo_bond_template.h | 2 +- src/ntopo_dihedral_all.cpp | 2 +- src/ntopo_dihedral_all.h | 2 +- src/ntopo_dihedral_partial.cpp | 2 +- src/ntopo_dihedral_partial.h | 2 +- src/ntopo_dihedral_template.cpp | 2 +- src/ntopo_dihedral_template.h | 2 +- src/ntopo_improper_all.cpp | 2 +- src/ntopo_improper_all.h | 2 +- src/ntopo_improper_partial.cpp | 2 +- src/ntopo_improper_partial.h | 2 +- src/ntopo_improper_template.cpp | 2 +- src/ntopo_improper_template.h | 2 +- src/omp_compat.h | 2 +- src/output.cpp | 2 +- src/output.h | 2 +- src/pack.h | 2 +- src/pair.cpp | 2 +- src/pair.h | 2 +- src/pair_beck.cpp | 2 +- src/pair_beck.h | 2 +- src/pair_born.cpp | 2 +- src/pair_born.h | 2 +- src/pair_born_coul_dsf.cpp | 2 +- src/pair_born_coul_dsf.h | 2 +- src/pair_born_coul_wolf.cpp | 2 +- src/pair_born_coul_wolf.h | 2 +- src/pair_buck.cpp | 2 +- src/pair_buck.h | 2 +- src/pair_buck_coul_cut.cpp | 2 +- src/pair_buck_coul_cut.h | 2 +- src/pair_coul_cut.cpp | 2 +- src/pair_coul_cut.h | 2 +- src/pair_coul_cut_global.cpp | 2 +- src/pair_coul_cut_global.h | 2 +- src/pair_coul_debye.cpp | 2 +- src/pair_coul_debye.h | 2 +- src/pair_coul_dsf.cpp | 2 +- src/pair_coul_dsf.h | 2 +- src/pair_coul_streitz.cpp | 2 +- src/pair_coul_streitz.h | 2 +- src/pair_coul_wolf.cpp | 2 +- src/pair_coul_wolf.h | 2 +- src/pair_deprecated.cpp | 2 +- src/pair_deprecated.h | 2 +- src/pair_dpd.cpp | 2 +- src/pair_dpd.h | 2 +- src/pair_dpd_tstat.cpp | 2 +- src/pair_dpd_tstat.h | 2 +- src/pair_gauss.cpp | 2 +- src/pair_gauss.h | 2 +- src/pair_hybrid.cpp | 2 +- src/pair_hybrid.h | 2 +- src/pair_hybrid_overlay.cpp | 2 +- src/pair_hybrid_overlay.h | 2 +- src/pair_hybrid_scaled.cpp | 2 +- src/pair_hybrid_scaled.h | 2 +- src/pair_lj96_cut.cpp | 2 +- src/pair_lj96_cut.h | 2 +- src/pair_lj_cubic.cpp | 2 +- src/pair_lj_cubic.h | 2 +- src/pair_lj_cubic_const.h | 2 +- src/pair_lj_cut.cpp | 2 +- src/pair_lj_cut.h | 2 +- src/pair_lj_cut_coul_cut.cpp | 2 +- src/pair_lj_cut_coul_cut.h | 2 +- src/pair_lj_cut_coul_debye.cpp | 2 +- src/pair_lj_cut_coul_debye.h | 2 +- src/pair_lj_cut_coul_dsf.cpp | 2 +- src/pair_lj_cut_coul_dsf.h | 2 +- src/pair_lj_cut_coul_wolf.cpp | 2 +- src/pair_lj_cut_coul_wolf.h | 2 +- src/pair_lj_expand.cpp | 2 +- src/pair_lj_expand.h | 2 +- src/pair_lj_gromacs.cpp | 2 +- src/pair_lj_gromacs.h | 2 +- src/pair_lj_gromacs_coul_gromacs.cpp | 2 +- src/pair_lj_gromacs_coul_gromacs.h | 2 +- src/pair_lj_relres.cpp | 2 +- src/pair_lj_relres.h | 2 +- src/pair_lj_smooth.cpp | 2 +- src/pair_lj_smooth.h | 2 +- src/pair_lj_smooth_linear.cpp | 2 +- src/pair_lj_smooth_linear.h | 2 +- src/pair_mie_cut.cpp | 2 +- src/pair_mie_cut.h | 2 +- src/pair_morse.cpp | 2 +- src/pair_morse.h | 2 +- src/pair_soft.cpp | 2 +- src/pair_soft.h | 2 +- src/pair_table.cpp | 2 +- src/pair_table.h | 2 +- src/pair_ufm.cpp | 2 +- src/pair_ufm.h | 2 +- src/pair_yukawa.cpp | 2 +- src/pair_yukawa.h | 2 +- src/pair_zbl.cpp | 2 +- src/pair_zbl.h | 2 +- src/pair_zbl_const.h | 2 +- src/pair_zero.cpp | 2 +- src/pair_zero.h | 2 +- src/pointers.h | 2 +- src/potential_file_reader.cpp | 2 +- src/potential_file_reader.h | 2 +- src/procmap.cpp | 2 +- src/procmap.h | 2 +- src/random_mars.cpp | 2 +- src/random_mars.h | 2 +- src/random_park.cpp | 2 +- src/random_park.h | 2 +- src/rcb.cpp | 2 +- src/rcb.h | 2 +- src/read_data.cpp | 2 +- src/read_data.h | 2 +- src/read_dump.cpp | 2 +- src/read_dump.h | 2 +- src/read_restart.cpp | 2 +- src/read_restart.h | 2 +- src/reader.cpp | 2 +- src/reader.h | 2 +- src/reader_native.cpp | 2 +- src/reader_native.h | 2 +- src/reader_xyz.cpp | 2 +- src/reader_xyz.h | 2 +- src/region.cpp | 2 +- src/region.h | 2 +- src/region_block.cpp | 2 +- src/region_block.h | 2 +- src/region_cone.cpp | 2 +- src/region_cone.h | 2 +- src/region_cylinder.cpp | 2 +- src/region_cylinder.h | 2 +- src/region_deprecated.cpp | 2 +- src/region_deprecated.h | 2 +- src/region_intersect.cpp | 2 +- src/region_intersect.h | 2 +- src/region_plane.cpp | 2 +- src/region_plane.h | 2 +- src/region_prism.cpp | 2 +- src/region_prism.h | 2 +- src/region_sphere.cpp | 2 +- src/region_sphere.h | 2 +- src/region_union.cpp | 2 +- src/region_union.h | 2 +- src/replicate.cpp | 2 +- src/replicate.h | 2 +- src/rerun.cpp | 2 +- src/rerun.h | 2 +- src/reset_atom_ids.cpp | 2 +- src/reset_atom_ids.h | 2 +- src/reset_mol_ids.cpp | 2 +- src/reset_mol_ids.h | 2 +- src/respa.cpp | 2 +- src/respa.h | 2 +- src/run.cpp | 2 +- src/run.h | 2 +- src/set.cpp | 2 +- src/set.h | 2 +- src/special.cpp | 2 +- src/special.h | 2 +- src/suffix.h | 2 +- src/table_file_reader.cpp | 2 +- src/table_file_reader.h | 2 +- src/tabular_function.cpp | 2 +- src/tabular_function.h | 2 +- src/text_file_reader.cpp | 2 +- src/text_file_reader.h | 2 +- src/thermo.cpp | 2 +- src/thermo.h | 2 +- src/timer.cpp | 2 +- src/timer.h | 2 +- src/tokenizer.cpp | 2 +- src/tokenizer.h | 2 +- src/universe.cpp | 2 +- src/universe.h | 2 +- src/update.cpp | 2 +- src/update.h | 2 +- src/utils.cpp | 2 +- src/utils.h | 2 +- src/variable.cpp | 2 +- src/variable.h | 2 +- src/velocity.cpp | 2 +- src/velocity.h | 2 +- src/verlet.cpp | 2 +- src/verlet.h | 2 +- src/write_coeff.cpp | 2 +- src/write_coeff.h | 2 +- src/write_data.cpp | 2 +- src/write_data.h | 2 +- src/write_dump.cpp | 2 +- src/write_dump.h | 2 +- src/write_restart.cpp | 2 +- src/write_restart.h | 2 +- 3199 files changed, 3285 insertions(+), 3290 deletions(-) diff --git a/doc/README b/doc/README index 8af4021a60..fed2e515b3 100644 --- a/doc/README +++ b/doc/README @@ -25,16 +25,11 @@ github-development-workflow.md notes on the LAMMPS development workflow include-file-conventions.md notes on LAMMPS' include file conventions documentation_conventions.md notes on writing documentation for LAMMPS -If you downloaded a LAMMPS tarball from lammps.sandia.gov, then the html +If you downloaded a LAMMPS tarball from www.lammps.org, then the html folder and the PDF manual should be included. If you downloaded LAMMPS -from GitHub then you either need to download them or build them. +from GitHub then you either need to build them. -(a) You can "fetch" the current HTML and PDF files from the LAMMPS web -site. Just type "make fetch". This should create a html_www directory -and Manual_www.pdf file. These will always represent the latest published -patch/development version of LAMMPS. - -(b) You can build the HTML and PDF files yourself, by typing "make html" +You can build the HTML and PDF files yourself, by typing "make html" or by "make pdf", respectively. This requires various tools and files. Some of them have to be installed (more on that below). For the rest the build process will attempt to download and install into a python virtual @@ -78,4 +73,4 @@ the tool 'ebook-convert' from the 'calibre' e-book management software ---------------- More details this can be found in the manual itself. The online -version is at: https://lammps.sandia.gov/doc/Manual_build.html +version is at: https://docs.lammps.org/Build_manual.html diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst index 3bf0337b31..5507f34b65 100644 --- a/doc/src/Build_manual.rst +++ b/doc/src/Build_manual.rst @@ -46,8 +46,8 @@ b. You can build the HTML or PDF files yourself, by typing ``make html`` A current version of the manual (latest patch release, aka unstable branch) is is available online at: -`https://lammps.sandia.gov/doc/Manual.html -`_ A version of the manual +`https://docs.lammps.org/Manual.html +`_ A version of the manual corresponding to the ongoing development (aka master branch) is available online at: `https://docs.lammps.org/ `_ @@ -257,4 +257,4 @@ the file ``lammps/doc/utils/sphinx-config/false_positives.txt``. .. _rst: https://docutils.readthedocs.io/en/sphinx-docs/user/rst/quickstart.html -.. _lws: https://lammps.sandia.gov +.. _lws: https://www.lammps.org diff --git a/doc/src/Errors_bugs.rst b/doc/src/Errors_bugs.rst index d2714c86b1..1ea368a5a3 100644 --- a/doc/src/Errors_bugs.rst +++ b/doc/src/Errors_bugs.rst @@ -5,8 +5,8 @@ If you are confident that you have found a bug in LAMMPS, please follow the steps outlined below: * Check the `New features and bug fixes - `_ section of the `LAMMPS WWW site - `_ or the + `_ section of the `LAMMPS WWW site + `_ or the `GitHub Releases page `_ to see if the bug has already been addressed in a patch release. * Check that your issue can be reproduced with the latest development @@ -17,7 +17,7 @@ the steps outlined below: if your issue has already been reported and if it is still open. * Check the `GitHub Pull Requests page `_ to see if there is already a fix for your bug pending. - * Check the `mailing list archives `_ + * Check the `mailing list archives `_ to see if the issue has been discussed before. If none of these steps yields any useful information, please file a new diff --git a/doc/src/Errors_common.rst b/doc/src/Errors_common.rst index 4d4483efec..11e517f513 100644 --- a/doc/src/Errors_common.rst +++ b/doc/src/Errors_common.rst @@ -39,7 +39,7 @@ figure out your physics or numerical mistakes, like choosing too big a timestep, specifying erroneous force field coefficients, or putting 2 atoms on top of each other! If you run into errors that LAMMPS does not catch that you think it should flag, please send an email to -the `developers `_. +the `developers `_. If you get an error message about an invalid command in your input script, you can determine what command is causing the problem by diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index aa38b3c0ba..d532ce7a31 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -3871,7 +3871,7 @@ Doc page with :doc:`WARNING messages ` *Fix orient/fcc found self twice* The neighbor lists used by fix orient/fcc are messed up. If this error occurs, it is likely a bug, so send an email to the - `developers `_. + `developers `_. *Fix peri neigh does not exist* Somehow a fix that the pair style defines has been deleted. diff --git a/doc/src/Examples.rst b/doc/src/Examples.rst index 8bfc4ad573..3eb25d5b30 100644 --- a/doc/src/Examples.rst +++ b/doc/src/Examples.rst @@ -18,7 +18,7 @@ files and image files. If you uncomment the :doc:`dump ` command in the input script, a text dump file will be produced, which can be animated by various -`visualization programs `_. +`visualization programs `_. If you uncomment the :doc:`dump image ` command in the input script, and assuming you have built LAMMPS with a JPG library, JPG @@ -27,7 +27,7 @@ be quickly post-processed into a movie using commands described on the :doc:`dump image ` doc page. Animations of many of the examples can be viewed on the Movies section -of the `LAMMPS web site `_. +of the `LAMMPS web site `_. There are two kinds of sub-directories in the examples folder. Lower case named directories contain one or a few simple, quick-to-run @@ -166,7 +166,7 @@ Here is how you can run and visualize one of the sample problems: Running the simulation produces the files *dump.indent* and *log.lammps*\ . You can visualize the dump file of snapshots with a variety of third-party tools highlighted on the -`Visualization `_ page of the LAMMPS +`Visualization `_ page of the LAMMPS web site. If you uncomment the :doc:`dump image ` line(s) in the input diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index 99a9fae4da..8d8b7fb059 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -3,7 +3,7 @@ Howto discussions These doc pages describe how to perform various tasks with LAMMPS, both for users and developers. The -`glossary `_ website page also lists MD +`glossary `_ website page also lists MD terminology with links to corresponding LAMMPS manual pages. The example input scripts included in the examples directory of the LAMMPS distribution and highlighted on the :doc:`Examples ` doc page diff --git a/doc/src/Howto_wsl.rst b/doc/src/Howto_wsl.rst index 874be46c37..28251ba5ee 100644 --- a/doc/src/Howto_wsl.rst +++ b/doc/src/Howto_wsl.rst @@ -201,7 +201,7 @@ build configuration and any binaries generated during compilation. There are countless ways to compile LAMMPS. It is beyond the scope of this tutorial. If you want to find out more about what can be enabled, please -consult the extensive `documentation `_. +consult the extensive `documentation `_. To compile a minimal version of LAMMPS, we're going to use a preset. Presets are a way to specify a collection of CMake options using a file. diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index 3c10171ea3..1a07b7f917 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -78,7 +78,7 @@ this is as follows. $ git checkout tagID Stable versions and what tagID to use for a particular stable version -are discussed on `this page `_. +are discussed on `this page `_. Note that this command will print some warnings, because in order to get back to the latest revision and to be able to update with ``git pull`` again, you will need to do ``git checkout unstable`` (or diff --git a/doc/src/Install_patch.rst b/doc/src/Install_patch.rst index b1f36b19e0..f1f37f86c2 100644 --- a/doc/src/Install_patch.rst +++ b/doc/src/Install_patch.rst @@ -10,7 +10,7 @@ If you prefer to download a tarball, as described on the :doc:`tarball download ` page, you can stay current by downloading "patch files" when new patch releases are made. A link to a patch file is posted on the -`bug fixes and new feature page `_ +`bug fixes and new feature page `_ of the LAMMPS website, along with a list of changed files and details about what is in the new patch release. This page explains how to apply the patch file to your local diff --git a/doc/src/Install_tarball.rst b/doc/src/Install_tarball.rst index 6f87df8a21..921ce8785a 100644 --- a/doc/src/Install_tarball.rst +++ b/doc/src/Install_tarball.rst @@ -4,10 +4,10 @@ Download source and documentation as a tarball You can download a current LAMMPS tarball from the `download page `_ of the `LAMMPS website `_. -.. _download: https://lammps.sandia.gov/download.html -.. _bug: https://lammps.sandia.gov/bug.html -.. _older: https://lammps.sandia.gov/tars -.. _lws: https://lammps.sandia.gov +.. _download: https://www.lammps.org/download.html +.. _bug: https://www.lammps.org/bug.html +.. _older: https://www.lammps.org/tars +.. _lws: https://www.lammps.org You have two choices of tarballs, either the most recent stable release or the most current patch release. Stable releases occur a diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst index 6d2b4b7ef2..6af3996d1e 100644 --- a/doc/src/Intro_authors.rst +++ b/doc/src/Intro_authors.rst @@ -11,14 +11,14 @@ University: * Richard Berger, richard.berger at temple.edu .. _sjp: http://www.cs.sandia.gov/~sjplimp -.. _lws: https://lammps.sandia.gov +.. _lws: https://www.lammps.org Past developers include Paul Crozier and Mark Stevens, both at Sandia, and Ray Shan, now at Materials Design. ---------- -The `Authors page `_ of the +The `Authors page `_ of the `LAMMPS website `_ has a comprehensive list of all the individuals who have contributed code for a new feature or command or tool to LAMMPS. @@ -46,7 +46,7 @@ general-purpose as it is without their expertise and efforts. ---------- -As discussed on the `History page `_ of the website, LAMMPS +As discussed on the `History page `_ of the website, LAMMPS originated as a cooperative project between DOE labs and industrial partners. Folks involved in the design and testing of the original version of LAMMPS were the following: diff --git a/doc/src/Intro_citing.rst b/doc/src/Intro_citing.rst index e758992e2b..978def9f15 100644 --- a/doc/src/Intro_citing.rst +++ b/doc/src/Intro_citing.rst @@ -38,8 +38,8 @@ In addition there are DOIs for individual stable releases. Currently there are: Home page ^^^^^^^^^ -The LAMMPS website at `https://lammps.sandia.gov/ -`_ is the canonical location for information +The LAMMPS website at `https://www.lammps.org/ +`_ is the canonical location for information about LAMMPS and its features. Citing contributions diff --git a/doc/src/Intro_nonfeatures.rst b/doc/src/Intro_nonfeatures.rst index 767f8e1f61..d034ccb443 100644 --- a/doc/src/Intro_nonfeatures.rst +++ b/doc/src/Intro_nonfeatures.rst @@ -33,7 +33,7 @@ Here are suggestions on how to perform these tasks: linear bead-spring polymer chains. The moltemplate program is a true molecular builder that will generate complex molecular models. See the :doc:`Tools ` doc page for details on tools packaged with - LAMMPS. The `Pre/post processing page `_ of the LAMMPS website + LAMMPS. The `Pre/post processing page `_ of the LAMMPS website describes a variety of third party tools for this task. Furthermore, some LAMMPS internal commands allow to reconstruct, or selectively add topology information, as well as provide the option to insert molecule @@ -67,7 +67,7 @@ Here are suggestions on how to perform these tasks: them to an external program, `FFmpeg `_ to generate movies from them. For high-quality, interactive visualization there are many excellent and free tools available. See the - `Visualization Tools `_ page of the + `Visualization Tools `_ page of the LAMMPS website for visualization packages that can process LAMMPS output data. * **Plotting:** See the next bullet about Pizza.py as well as the diff --git a/doc/src/Intro_overview.rst b/doc/src/Intro_overview.rst index efaff8a914..8ab85a0d99 100644 --- a/doc/src/Intro_overview.rst +++ b/doc/src/Intro_overview.rst @@ -16,10 +16,10 @@ shared-memory boxes and distributed-memory clusters and supercomputers. .. _mpi: https://en.wikipedia.org/wiki/Message_Passing_Interface -.. _lws: https://lammps.sandia.gov +.. _lws: https://www.lammps.org LAMMPS is written in C++. Earlier versions were written in F77 and -F90. See the `History page `_ of +F90. See the `History page `_ of the website for details. All versions can be downloaded from the `LAMMPS website `_. diff --git a/doc/src/Intro_website.rst b/doc/src/Intro_website.rst index 201020a4f8..3fccaf4dca 100644 --- a/doc/src/Intro_website.rst +++ b/doc/src/Intro_website.rst @@ -5,31 +5,31 @@ The `LAMMPS website `_ has a variety of additional info about LAMMPS, beyond what is in this manual. Some other useful resources available online are listed below. -.. _lws: https://lammps.sandia.gov +.. _lws: https://www.lammps.org * `Brief intro and recently added significant features `_ -* `List of features `_ -* `List of non-features `_ -* `Recent bug fixes and new features `_ +* `List of features `_ +* `List of non-features `_ +* `Recent bug fixes and new features `_ -* `Download info `_ +* `Download info `_ * `GitHub site `_ * `SourceForge site `_ -* `LAMMPS open-source license `_ +* `LAMMPS open-source license `_ -* `Glossary of terms relevant to LAMMPS `_ -* `LAMMPS highlights with images `_ -* `LAMMPS highlights with movies `_ -* `Mail list `_ -* `Workshops `_ -* `Tutorials `_ +* `Glossary of terms relevant to LAMMPS `_ +* `LAMMPS highlights with images `_ +* `LAMMPS highlights with movies `_ +* `Mail list `_ +* `Workshops `_ +* `Tutorials `_ -* `Pre- and post-processing tools for LAMMPS `_ -* `Other software usable with LAMMPS `_ -* `Viz tools usable with LAMMPS `_ +* `Pre- and post-processing tools for LAMMPS `_ +* `Other software usable with LAMMPS `_ +* `Viz tools usable with LAMMPS `_ -* `Benchmark performance `_ -* `Publications that have cited LAMMPS `_ -* `Authors of LAMMPS `_ -* `History of LAMMPS development `_ -* `Funding for LAMMPS `_ +* `Benchmark performance `_ +* `Publications that have cited LAMMPS `_ +* `Authors of LAMMPS `_ +* `History of LAMMPS development `_ +* `Funding for LAMMPS `_ diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 4c7e5fa8f5..478907a456 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -15,7 +15,7 @@ the GNU Public License (GPL). The `LAMMPS website `_ has a variety of information about the code. It includes links to an on-line version of this manual, a -`mailing list `_ where users can +`mailing list `_ where users can post questions, and a `GitHub site `_ where all LAMMPS development is coordinated. @@ -42,7 +42,7 @@ programming languages and how to modify and extend LAMMPS. :doc:`this page ` since it gives quick access the documentation for all LAMMPS commands. -.. _lws: https://lammps.sandia.gov +.. _lws: https://www.lammps.org ---------- @@ -129,4 +129,4 @@ Indices and tables where parts of the pages are not rendered as expected (e.g. the layout is broken or mathematical expressions not typeset). In that case we recommend to install/use a different/newer web browser or use - the `PDF version of the manual `_. + the `PDF version of the manual `_. diff --git a/doc/src/Manual_version.rst b/doc/src/Manual_version.rst index 5ad816b3ed..a57c8512a6 100644 --- a/doc/src/Manual_version.rst +++ b/doc/src/Manual_version.rst @@ -5,7 +5,7 @@ The LAMMPS "version" is the date when it was released, such as 1 May 2014. LAMMPS is updated continuously. Whenever we fix a bug or add a feature, we release it in the next *patch* release, which are typically made every couple of weeks. Info on patch releases are on -`this website page `_. Every few +`this website page `_. Every few months, the latest patch release is subjected to more thorough testing and labeled as a *stable* version. diff --git a/doc/src/Modify_contribute.rst b/doc/src/Modify_contribute.rst index 875212be4e..4382753c42 100644 --- a/doc/src/Modify_contribute.rst +++ b/doc/src/Modify_contribute.rst @@ -2,7 +2,7 @@ Submitting new features for inclusion in LAMMPS =============================================== We encourage users to submit new features or modifications for LAMMPS to -`the core developers `_ so they +`the core developers `_ so they can be added to the LAMMPS distribution. The preferred way to manage and coordinate this is via the LAMMPS project on `GitHub `_. Please see the :doc:`GitHub @@ -31,7 +31,7 @@ send an e-mail to ``slack@lammps.org`` explaining what part of LAMMPS you are working on. Only discussions related to LAMMPS development are tolerated, so this is **NOT** for people that look for help with compiling, installing, or using LAMMPS. Please contact the `lammps-users mailing -list `_ for those purposes instead. +list `_ for those purposes instead. How quickly your contribution will be integrated depends largely on how much effort it will cause to integrate and test it, how many and what @@ -67,7 +67,7 @@ distribution removed (e.g. interface to FFTW). See the With user packages and files, all we are really providing (aside from the fame and fortune that accompanies having your name in the source -code and on the `Authors page `_ +code and on the `Authors page `_ of the `LAMMPS WWW site `_), is a means for you to distribute your work to the LAMMPS user community, and a mechanism for others to easily try out your new feature. This may help you find bugs or make @@ -81,13 +81,13 @@ unusual event). If you prefer to actively develop and support your add-on feature yourself, then you may wish to make it available for download from your own website, as a user package that LAMMPS users can add to - their copy of LAMMPS. See the `Offsite LAMMPS packages and tools `_ page of the LAMMPS web + their copy of LAMMPS. See the `Offsite LAMMPS packages and tools `_ page of the LAMMPS web site for examples of groups that do this. We are happy to advertise your package and web site from that page. Simply email the - `developers `_ with info about + `developers `_ with info about your package and we will post it there. -.. _lws: https://lammps.sandia.gov +.. _lws: https://www.lammps.org The previous sections of this doc page describe how to add new "style" files of various kinds to LAMMPS. Packages are simply collections of @@ -96,7 +96,7 @@ LAMMPS input script. If designed correctly, these additions typically do not require changes to the main core of LAMMPS; they are simply add-on files. If you think your new feature requires non-trivial changes in core LAMMPS files, you should `communicate with the -developers `_, since we may or +developers `_, since we may or may not want to include those changes for some reason. An example of a trivial change is making a parent-class method "virtual" when you derive a new child class from it. diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 6ee9a56513..5463fff1aa 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -133,8 +133,8 @@ particle models including ellipsoids, 2d lines, and 3d triangles. * `doc/PDF/pair_resquared_extra.pdf `_ * examples/ASPHERE * examples/ellipse -* https://lammps.sandia.gov/movies.html#line -* https://lammps.sandia.gov/movies.html#tri +* https://www.lammps.org/movies.html#line +* https://www.lammps.org/movies.html#tri ---------- @@ -330,7 +330,7 @@ This package has :ref:`specific installation instructions ` on the :doc:`Bu * :doc:`package gpu ` * :doc:`Commands ` pages (:doc:`pair `, :doc:`kspace `) for styles followed by (g) -* `Benchmarks page `_ of web site +* `Benchmarks page `_ of web site ---------- @@ -356,11 +356,11 @@ potentials. * examples/granregion * examples/pour * bench/in.chute -* https://lammps.sandia.gov/pictures.html#jamming -* https://lammps.sandia.gov/movies.html#hopper -* https://lammps.sandia.gov/movies.html#dem -* https://lammps.sandia.gov/movies.html#brazil -* https://lammps.sandia.gov/movies.html#granregion +* https://www.lammps.org/pictures.html#jamming +* https://www.lammps.org/movies.html#hopper +* https://www.lammps.org/movies.html#dem +* https://www.lammps.org/movies.html#brazil +* https://www.lammps.org/movies.html#granregion ---------- @@ -479,7 +479,7 @@ This package has :ref:`specific installation instructions ` on the :doc: * Search the :doc:`commands ` pages (:doc:`fix `, :doc:`compute `, :doc:`pair `, :doc:`bond, angle, dihedral, improper `, :doc:`kspace `) for styles followed by (k) -* `Benchmarks page `_ of web site +* `Benchmarks page `_ of web site ---------- @@ -603,7 +603,7 @@ bonds, for performing atomic swaps, and performing grand-canonical MC * :doc:`fix tfmc ` * :doc:`fix widom ` * :doc:`pair_style dsmc ` -* https://lammps.sandia.gov/movies.html#gcmc +* https://www.lammps.org/movies.html#gcmc ---------- @@ -660,8 +660,8 @@ listing, "ls src/MISC", to see the list of commands. * :doc:`fix viscosity ` * examples/KAPPA * examples/VISCOSITY -* https://lammps.sandia.gov/pictures.html#ttm -* https://lammps.sandia.gov/movies.html#evaporation +* https://www.lammps.org/pictures.html#ttm +* https://www.lammps.org/movies.html#evaporation ---------- @@ -816,7 +816,7 @@ This package has :ref:`specific installation instructions ` on the :doc:`Bu * :doc:`OPT package ` * :doc:`Section 2.6 -sf opt ` * Search the :doc:`pair style ` page for styles followed by (t) -* `Benchmarks page `_ of web site +* `Benchmarks page `_ of web site ---------- @@ -847,7 +847,7 @@ Foster (UTSA). * :doc:`compute damage/atom ` * :doc:`compute plasticity/atom ` * examples/peri -* https://lammps.sandia.gov/movies.html#peri +* https://www.lammps.org/movies.html#peri ---------- @@ -1008,8 +1008,8 @@ Also several computes which calculate properties of rigid bodies. * examples/ASPHERE * examples/rigid * bench/in.rhodo -* https://lammps.sandia.gov/movies.html#box -* https://lammps.sandia.gov/movies.html#star +* https://www.lammps.org/movies.html#box +* https://www.lammps.org/movies.html#star ---------- @@ -1110,9 +1110,9 @@ colloidal particles. * :doc:`fix wall/srd ` * examples/srd * examples/ASPHERE -* https://lammps.sandia.gov/movies.html#tri -* https://lammps.sandia.gov/movies.html#line -* https://lammps.sandia.gov/movies.html#poly +* https://www.lammps.org/movies.html#tri +* https://www.lammps.org/movies.html#line +* https://www.lammps.org/movies.html#poly ---------- @@ -1204,7 +1204,7 @@ This package has :ref:`specific installation instructions ` on the :do * src/USER-ATC/README * :doc:`fix atc ` * examples/USER/atc -* https://lammps.sandia.gov/pictures.html#atc +* https://www.lammps.org/pictures.html#atc ---------- @@ -1337,7 +1337,7 @@ acids. * :doc:`pair_style lj/sdk/\* ` * :doc:`angle_style sdk ` * examples/USER/cgsdk -* https://lammps.sandia.gov/pictures.html#cg +* https://www.lammps.org/pictures.html#cg ---------- @@ -1574,7 +1574,7 @@ tools/eff; see its README file. * examples/USER/eff * tools/eff/README * tools/eff -* https://lammps.sandia.gov/movies.html#eff +* https://www.lammps.org/movies.html#eff ---------- @@ -1683,7 +1683,7 @@ This package has :ref:`specific installation instructions ` on the : * Search the :doc:`commands ` pages (:doc:`fix `, :doc:`compute `, :doc:`pair `, :doc:`bond, angle, dihedral, improper `, :doc:`kspace `) for styles followed by (i) * src/USER-INTEL/TEST -* `Benchmarks page `_ of web site +* `Benchmarks page `_ of web site ---------- @@ -1788,7 +1788,7 @@ Waltham, MA, USA) * :doc:`fix nve/manifold/rattle ` * :doc:`fix nvt/manifold/rattle ` * examples/USER/manifold -* https://lammps.sandia.gov/movies.html#manifold +* https://www.lammps.org/movies.html#manifold ---------- @@ -1866,10 +1866,10 @@ algorithm. * :doc:`pair_style tdpd ` * :doc:`fix mvv/dpd ` * examples/USER/mesodpd -* https://lammps.sandia.gov/movies.html#mesodpd +* https://www.lammps.org/movies.html#mesodpd * examples/USER/meso -* http://lammps.sandia.gov/movies.html#mesodpd +* http://www.lammps.org/movies.html#mesodpd ---------- @@ -2085,7 +2085,7 @@ This package has :ref:`specific installation instructions ` on the :do * Search the :doc:`commands ` pages (:doc:`fix `, :doc:`compute `, :doc:`pair `, :doc:`bond, angle, dihedral, improper `, :doc:`kspace `) for styles followed by (o) -* `Benchmarks page `_ of web site +* `Benchmarks page `_ of web site ---------- @@ -2268,8 +2268,8 @@ molecules, and chiral-sensitive reactions. * src/USER-REACTION/README * :doc:`fix bond/react ` * examples/USER/reaction -* `2017 LAMMPS Workshop `_ -* `2019 LAMMPS Workshop `_ +* `2017 LAMMPS Workshop `_ +* `2019 LAMMPS Workshop `_ * reacter.org ---------- @@ -2396,7 +2396,7 @@ This package has :ref:`specific installation instructions ` on the :do * src/USER-SMD/README * doc/PDF/SMD_LAMMPS_userguide.pdf * examples/USER/smd -* https://lammps.sandia.gov/movies.html#smd +* https://www.lammps.org/movies.html#smd ---------- @@ -2453,7 +2453,7 @@ Dynamics, Ernst Mach Institute, Germany). * src/USER-SPH/README * doc/PDF/SPH_LAMMPS_userguide.pdf * examples/USER/sph -* https://lammps.sandia.gov/movies.html#sph +* https://www.lammps.org/movies.html#sph ---------- diff --git a/doc/src/Packages_standard.rst b/doc/src/Packages_standard.rst index 81623c8d4a..04dfbba366 100644 --- a/doc/src/Packages_standard.rst +++ b/doc/src/Packages_standard.rst @@ -39,13 +39,13 @@ package: +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`DIPOLE ` | point dipole particles | :doc:`pair_style lj/.../dipole ` | dipole | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`GPU ` | GPU-enabled styles | :doc:`Section gpu ` | `Benchmarks `_ | int | +| :ref:`GPU ` | GPU-enabled styles | :doc:`Section gpu ` | `Benchmarks `_ | int | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`GRANULAR ` | granular systems | :doc:`Howto granular ` | pour | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`KIM ` | OpenKIM wrapper | :doc:`pair_style kim ` | kim | ext | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`KOKKOS ` | Kokkos-enabled styles | :doc:`Speed kokkos ` | `Benchmarks `_ | no | +| :ref:`KOKKOS ` | Kokkos-enabled styles | :doc:`Speed kokkos ` | `Benchmarks `_ | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`KSPACE ` | long-range Coulombic solvers | :doc:`kspace_style ` | peptide | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ @@ -67,7 +67,7 @@ package: +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`MSCG ` | multi-scale coarse-graining wrapper | :doc:`fix mscg ` | mscg | ext | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`OPT ` | optimized pair styles | :doc:`Speed opt ` | `Benchmarks `_ | no | +| :ref:`OPT ` | optimized pair styles | :doc:`Speed opt ` | `Benchmarks `_ | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`PERI ` | Peridynamics models | :doc:`pair_style peri ` | peri | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ diff --git a/doc/src/Packages_user.rst b/doc/src/Packages_user.rst index f14d449dfd..85c07b1d02 100644 --- a/doc/src/Packages_user.rst +++ b/doc/src/Packages_user.rst @@ -59,7 +59,7 @@ package: +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-H5MD ` | dump output via HDF5 | :doc:`dump h5md ` | n/a | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`USER-INTEL ` | optimized Intel CPU and KNL styles | :doc:`Speed intel ` | `Benchmarks `_ | no | +| :ref:`USER-INTEL ` | optimized Intel CPU and KNL styles | :doc:`Speed intel ` | `Benchmarks `_ | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-LB ` | Lattice Boltzmann fluid | :doc:`fix lb/fluid ` | USER/lb | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ @@ -83,7 +83,7 @@ package: +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-NETCDF ` | dump output via NetCDF | :doc:`dump netcdf ` | n/a | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`USER-OMP ` | OpenMP-enabled styles | :doc:`Speed omp ` | `Benchmarks `_ | no | +| :ref:`USER-OMP ` | OpenMP-enabled styles | :doc:`Speed omp ` | `Benchmarks `_ | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-PACE ` | Fast implementation of Atomic Cluster Expansion (ACE) potential | :doc:`pair pace ` | USER/pace | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ diff --git a/doc/src/Speed.rst b/doc/src/Speed.rst index 0528ff32d8..ccabc0adb6 100644 --- a/doc/src/Speed.rst +++ b/doc/src/Speed.rst @@ -12,7 +12,7 @@ accelerator packages provided with LAMMPS that contain code optimized for certain kinds of hardware, including multi-core CPUs, GPUs, and Intel Xeon Phi co-processors. -The `Benchmark page `_ of the LAMMPS +The `Benchmark page `_ of the LAMMPS web site gives performance results for the various accelerator packages discussed on the :doc:`Speed packages ` doc page, for several of the standard LAMMPS benchmark problems, as a diff --git a/doc/src/Speed_bench.rst b/doc/src/Speed_bench.rst index 66db03e360..aa6128894a 100644 --- a/doc/src/Speed_bench.rst +++ b/doc/src/Speed_bench.rst @@ -1,7 +1,7 @@ Benchmarks ========== -Current LAMMPS performance is discussed on the `Benchmarks page `_ of the `LAMMPS website `_ +Current LAMMPS performance is discussed on the `Benchmarks page `_ of the `LAMMPS website `_ where timings and parallel efficiency are listed. The page has several sections, which are briefly described below: @@ -43,11 +43,11 @@ to build LAMMPS and run on that kind of hardware. The bench/POTENTIALS directory has input files which correspond to the table of results on the -`Potentials `_ section of +`Potentials `_ section of the Benchmarks web page. So you can also run those test problems on your machine. -The `billion-atom `_ section +The `billion-atom `_ section of the Benchmarks web page has performance data for very large benchmark runs of simple Lennard-Jones (LJ) models, which use the bench/in.lj input script. @@ -73,4 +73,4 @@ estimate parallel performance for multi-node runs using the same logic as for all-MPI mode, except that now you will typically need many more atoms/node to achieve good scalability. -.. _lws: https://lammps.sandia.gov +.. _lws: https://www.lammps.org diff --git a/doc/src/Speed_gpu.rst b/doc/src/Speed_gpu.rst index 709a3ad3bb..4acf8c93c1 100644 --- a/doc/src/Speed_gpu.rst +++ b/doc/src/Speed_gpu.rst @@ -152,7 +152,7 @@ in OpenCL mode on CPUs (which uses vectorization and multithreading) is usually resulting in inferior performance compared to using LAMMPS' native threading and vectorization support in the USER-OMP and USER-INTEL packages. -See the `Benchmark page `_ of the +See the `Benchmark page `_ of the LAMMPS web site for performance of the GPU package on various hardware, including the Titan HPC platform at ORNL. diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index 708678e537..5548307de5 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -406,7 +406,7 @@ Generally speaking, the following rules of thumb apply: package also can increase the vector length of vector instructions by switching to single or mixed precision mode. -See the `Benchmark page `_ of the +See the `Benchmark page `_ of the LAMMPS web site for performance of the KOKKOS package on different hardware. diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst index 6210242413..f5da991f0b 100644 --- a/doc/src/Speed_packages.rst +++ b/doc/src/Speed_packages.rst @@ -145,7 +145,7 @@ sub-directories with Make.py commands and input scripts for using all the accelerator packages on various machines. See the README files in those directories. -As mentioned above, the `Benchmark page `_ of the LAMMPS web site gives +As mentioned above, the `Benchmark page `_ of the LAMMPS web site gives performance results for the various accelerator packages for several of the standard LAMMPS benchmark problems, as a function of problem size and number of compute nodes, on different hardware platforms. diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index a790c33ec2..4d46d32037 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -6,15 +6,15 @@ molecular dynamics computations. Additional pre- and post-processing steps are often necessary to setup and analyze a simulation. A list of such tools can be found on the `LAMMPS webpage `_ at these links: -* `Pre/Post processing `_ -* `Offsite LAMMPS packages & tools `_ +* `Pre/Post processing `_ +* `Offsite LAMMPS packages & tools `_ * `Pizza.py toolkit `_ The last link for `Pizza.py `_ is a Python-based tool developed at Sandia which provides tools for doing setup, analysis, plotting, and visualization for LAMMPS simulations. -.. _lws: https://lammps.sandia.gov +.. _lws: https://www.lammps.org .. _pizza: https://pizza.sandia.gov .. _python: https://www.python.org diff --git a/doc/src/fix_wall_gran_region.rst b/doc/src/fix_wall_gran_region.rst index 0a252b162a..35995fedf0 100644 --- a/doc/src/fix_wall_gran_region.rst +++ b/doc/src/fix_wall_gran_region.rst @@ -65,7 +65,7 @@ non-granular particles and simpler wall geometries, respectively. Here are snapshots of example models using this command. Corresponding input scripts can be found in examples/granregion. Movies of these -simulations are `here on the Movies page `_ +simulations are `here on the Movies page `_ of the LAMMPS web site. .. |wallgran1| image:: img/gran_funnel.png diff --git a/python/install.py b/python/install.py index fbff02a1b5..10bd4f6de1 100644 --- a/python/install.py +++ b/python/install.py @@ -112,7 +112,7 @@ setup_kwargs= dict(name="lammps", version=verstr, author="Steve Plimpton", author_email="sjplimp@sandia.gov", - url="https://lammps.sandia.gov", + url="https://www.lammps.org", description="LAMMPS Molecular Dynamics Python package", license="GPL", packages=pkgs, diff --git a/python/setup.py b/python/setup.py index 2f2b67b6f1..2ccbb373e3 100644 --- a/python/setup.py +++ b/python/setup.py @@ -26,7 +26,7 @@ setup( version = get_lammps_version(), author = "Steve Plimpton", author_email = "sjplimp@sandia.gov", - url = "https://lammps.sandia.gov", + url = "https://www.lammps.org", description = "LAMMPS Molecular Dynamics Python package", license = "GPL", packages=pkgs, diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp index e9c6383679..d2118e60ca 100644 --- a/src/ASPHERE/compute_erotate_asphere.cpp +++ b/src/ASPHERE/compute_erotate_asphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/compute_erotate_asphere.h b/src/ASPHERE/compute_erotate_asphere.h index ac3c3f120c..0805770bb6 100644 --- a/src/ASPHERE/compute_erotate_asphere.h +++ b/src/ASPHERE/compute_erotate_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp index a7b2fad3b0..abf0157f84 100644 --- a/src/ASPHERE/compute_temp_asphere.cpp +++ b/src/ASPHERE/compute_temp_asphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h index 52c97a7b0d..18c0768fd0 100644 --- a/src/ASPHERE/compute_temp_asphere.h +++ b/src/ASPHERE/compute_temp_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp index 358f59e837..357aee9696 100644 --- a/src/ASPHERE/fix_nh_asphere.cpp +++ b/src/ASPHERE/fix_nh_asphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nh_asphere.h b/src/ASPHERE/fix_nh_asphere.h index 83508f327e..cc4020ecf5 100644 --- a/src/ASPHERE/fix_nh_asphere.h +++ b/src/ASPHERE/fix_nh_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nph_asphere.cpp b/src/ASPHERE/fix_nph_asphere.cpp index b52dadbf03..6ca263b8e6 100644 --- a/src/ASPHERE/fix_nph_asphere.cpp +++ b/src/ASPHERE/fix_nph_asphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nph_asphere.h b/src/ASPHERE/fix_nph_asphere.h index c0ba3d6bb5..5fed646f63 100644 --- a/src/ASPHERE/fix_nph_asphere.h +++ b/src/ASPHERE/fix_nph_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_npt_asphere.cpp b/src/ASPHERE/fix_npt_asphere.cpp index f177c23630..e7648bc32b 100644 --- a/src/ASPHERE/fix_npt_asphere.cpp +++ b/src/ASPHERE/fix_npt_asphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_npt_asphere.h b/src/ASPHERE/fix_npt_asphere.h index 63538b8607..43410b78da 100644 --- a/src/ASPHERE/fix_npt_asphere.h +++ b/src/ASPHERE/fix_npt_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp index c9ddc6217c..cd70cce871 100644 --- a/src/ASPHERE/fix_nve_asphere.cpp +++ b/src/ASPHERE/fix_nve_asphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_asphere.h b/src/ASPHERE/fix_nve_asphere.h index 5dc9b75e5c..fa7547af4b 100644 --- a/src/ASPHERE/fix_nve_asphere.h +++ b/src/ASPHERE/fix_nve_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp index 4a74415370..7a489989f1 100644 --- a/src/ASPHERE/fix_nve_asphere_noforce.cpp +++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h index c6b0f7119f..90b84a79d6 100644 --- a/src/ASPHERE/fix_nve_asphere_noforce.h +++ b/src/ASPHERE/fix_nve_asphere_noforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp index 618620496a..da64444b4f 100644 --- a/src/ASPHERE/fix_nve_line.cpp +++ b/src/ASPHERE/fix_nve_line.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_line.h b/src/ASPHERE/fix_nve_line.h index ee084e99a9..c706072a18 100644 --- a/src/ASPHERE/fix_nve_line.h +++ b/src/ASPHERE/fix_nve_line.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp index fb32dd59d7..72287a1807 100644 --- a/src/ASPHERE/fix_nve_tri.cpp +++ b/src/ASPHERE/fix_nve_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_tri.h b/src/ASPHERE/fix_nve_tri.h index 3122f18b14..1fc11c5d7e 100644 --- a/src/ASPHERE/fix_nve_tri.h +++ b/src/ASPHERE/fix_nve_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nvt_asphere.cpp b/src/ASPHERE/fix_nvt_asphere.cpp index aa2a4d69e6..dc98d97dcf 100644 --- a/src/ASPHERE/fix_nvt_asphere.cpp +++ b/src/ASPHERE/fix_nvt_asphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nvt_asphere.h b/src/ASPHERE/fix_nvt_asphere.h index 8e40314294..24b070ba78 100644 --- a/src/ASPHERE/fix_nvt_asphere.h +++ b/src/ASPHERE/fix_nvt_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index 7e117de153..08af6ee3c9 100644 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h index 98006b36af..59ee1a0f97 100644 --- a/src/ASPHERE/pair_gayberne.h +++ b/src/ASPHERE/pair_gayberne.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp index bf785696ca..c8a3e04dca 100644 --- a/src/ASPHERE/pair_line_lj.cpp +++ b/src/ASPHERE/pair_line_lj.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h index 042f39d13c..ac345ba3e4 100644 --- a/src/ASPHERE/pair_line_lj.h +++ b/src/ASPHERE/pair_line_lj.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp index ce9dde88e9..5c0602a453 100644 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h index 9bd883c4be..b548311ed5 100644 --- a/src/ASPHERE/pair_resquared.h +++ b/src/ASPHERE/pair_resquared.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp index a40cc1b714..8585b5792b 100644 --- a/src/ASPHERE/pair_tri_lj.cpp +++ b/src/ASPHERE/pair_tri_lj.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_tri_lj.h b/src/ASPHERE/pair_tri_lj.h index ea59e86329..beda914f4a 100644 --- a/src/ASPHERE/pair_tri_lj.h +++ b/src/ASPHERE/pair_tri_lj.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp index 769453fea2..ccd0c55619 100644 --- a/src/BODY/body_nparticle.cpp +++ b/src/BODY/body_nparticle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_nparticle.h b/src/BODY/body_nparticle.h index 670a185534..0c4c590673 100644 --- a/src/BODY/body_nparticle.h +++ b/src/BODY/body_nparticle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp index 48086d0701..88cf03e76b 100644 --- a/src/BODY/body_rounded_polygon.cpp +++ b/src/BODY/body_rounded_polygon.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_rounded_polygon.h b/src/BODY/body_rounded_polygon.h index 27890848c7..b76a0afaff 100644 --- a/src/BODY/body_rounded_polygon.h +++ b/src/BODY/body_rounded_polygon.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp index f01019ce71..aa71b89529 100644 --- a/src/BODY/body_rounded_polyhedron.cpp +++ b/src/BODY/body_rounded_polyhedron.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_rounded_polyhedron.h b/src/BODY/body_rounded_polyhedron.h index f73aa96aff..47c0943299 100644 --- a/src/BODY/body_rounded_polyhedron.h +++ b/src/BODY/body_rounded_polyhedron.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp index fb1eef98e2..d8837fa1ea 100644 --- a/src/BODY/compute_body_local.cpp +++ b/src/BODY/compute_body_local.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/compute_body_local.h b/src/BODY/compute_body_local.h index b59c6357d2..b0016aebaf 100644 --- a/src/BODY/compute_body_local.h +++ b/src/BODY/compute_body_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp index ff360eac6a..d8dfc0d279 100644 --- a/src/BODY/compute_temp_body.cpp +++ b/src/BODY/compute_temp_body.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/compute_temp_body.h b/src/BODY/compute_temp_body.h index 9931a99be7..19115ad209 100644 --- a/src/BODY/compute_temp_body.h +++ b/src/BODY/compute_temp_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp index f540715ee3..e9339400cc 100644 --- a/src/BODY/fix_nh_body.cpp +++ b/src/BODY/fix_nh_body.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nh_body.h b/src/BODY/fix_nh_body.h index 577f4410ac..f5fb545e05 100644 --- a/src/BODY/fix_nh_body.h +++ b/src/BODY/fix_nh_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nph_body.cpp b/src/BODY/fix_nph_body.cpp index ecee65c2b3..31964df496 100644 --- a/src/BODY/fix_nph_body.cpp +++ b/src/BODY/fix_nph_body.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nph_body.h b/src/BODY/fix_nph_body.h index 2737bc2ca8..da59bd93e2 100644 --- a/src/BODY/fix_nph_body.h +++ b/src/BODY/fix_nph_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_npt_body.cpp b/src/BODY/fix_npt_body.cpp index 8810c4acb9..97e06d6166 100644 --- a/src/BODY/fix_npt_body.cpp +++ b/src/BODY/fix_npt_body.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_npt_body.h b/src/BODY/fix_npt_body.h index 52d8ef8a02..e5d6b44da6 100644 --- a/src/BODY/fix_npt_body.h +++ b/src/BODY/fix_npt_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp index f756ec9b58..c00356f037 100644 --- a/src/BODY/fix_nve_body.cpp +++ b/src/BODY/fix_nve_body.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nve_body.h b/src/BODY/fix_nve_body.h index ec2b905eab..504a86e0d0 100644 --- a/src/BODY/fix_nve_body.h +++ b/src/BODY/fix_nve_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nvt_body.cpp b/src/BODY/fix_nvt_body.cpp index 51787c78ba..a0d269da8c 100644 --- a/src/BODY/fix_nvt_body.cpp +++ b/src/BODY/fix_nvt_body.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nvt_body.h b/src/BODY/fix_nvt_body.h index fc0b718e12..e5fef9d30d 100644 --- a/src/BODY/fix_nvt_body.h +++ b/src/BODY/fix_nvt_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp index 5fcb4b3819..ec506b15f0 100644 --- a/src/BODY/fix_wall_body_polygon.cpp +++ b/src/BODY/fix_wall_body_polygon.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_wall_body_polygon.h b/src/BODY/fix_wall_body_polygon.h index 09ac962b57..7da2655c9c 100644 --- a/src/BODY/fix_wall_body_polygon.h +++ b/src/BODY/fix_wall_body_polygon.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp index f88e8bcf9c..522860b469 100644 --- a/src/BODY/fix_wall_body_polyhedron.cpp +++ b/src/BODY/fix_wall_body_polyhedron.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_wall_body_polyhedron.h b/src/BODY/fix_wall_body_polyhedron.h index 8e1e7b7a44..54c290b255 100644 --- a/src/BODY/fix_wall_body_polyhedron.h +++ b/src/BODY/fix_wall_body_polyhedron.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp index b6ebc642d9..8c7c671cb8 100644 --- a/src/BODY/pair_body_nparticle.cpp +++ b/src/BODY/pair_body_nparticle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_nparticle.h b/src/BODY/pair_body_nparticle.h index 052454d236..dad44a38e3 100644 --- a/src/BODY/pair_body_nparticle.h +++ b/src/BODY/pair_body_nparticle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp index 9adb95bf89..7dc7956586 100644 --- a/src/BODY/pair_body_rounded_polygon.cpp +++ b/src/BODY/pair_body_rounded_polygon.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_rounded_polygon.h b/src/BODY/pair_body_rounded_polygon.h index 4bc92bb048..b5a9d7969e 100644 --- a/src/BODY/pair_body_rounded_polygon.h +++ b/src/BODY/pair_body_rounded_polygon.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp index 4eae614b38..65179ecb80 100644 --- a/src/BODY/pair_body_rounded_polyhedron.cpp +++ b/src/BODY/pair_body_rounded_polyhedron.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_rounded_polyhedron.h b/src/BODY/pair_body_rounded_polyhedron.h index 3acf0987d3..4cc225a296 100644 --- a/src/BODY/pair_body_rounded_polyhedron.h +++ b/src/BODY/pair_body_rounded_polyhedron.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index 96b81551c1..82e31440f5 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h index 169bcdde59..9af64ac754 100644 --- a/src/CLASS2/angle_class2.h +++ b/src/CLASS2/angle_class2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp index 279d20f4f1..1a4c525ac6 100644 --- a/src/CLASS2/bond_class2.cpp +++ b/src/CLASS2/bond_class2.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h index 14c35086c8..75c1d52c1f 100644 --- a/src/CLASS2/bond_class2.h +++ b/src/CLASS2/bond_class2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp index 3d0f1d02d3..13cfdc7550 100644 --- a/src/CLASS2/dihedral_class2.cpp +++ b/src/CLASS2/dihedral_class2.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index e49839660e..4cf71f6a71 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp index 4093696978..f9e4c7bee5 100644 --- a/src/CLASS2/improper_class2.cpp +++ b/src/CLASS2/improper_class2.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index 4b271d9071..fc845cbf51 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 1d6f3c637b..84e571436f 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h index 877f36308b..8a2e4e506a 100644 --- a/src/CLASS2/pair_lj_class2.h +++ b/src/CLASS2/pair_lj_class2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index e7f3b90562..c4ac5ae7c8 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index 5ef5bd1169..cfb718c65f 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index fe5c29ef2e..63265509c9 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index 9ef27e0228..f91d3ec54a 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp index 9ba407f135..b4441d94e4 100644 --- a/src/COLLOID/fix_wall_colloid.cpp +++ b/src/COLLOID/fix_wall_colloid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/fix_wall_colloid.h b/src/COLLOID/fix_wall_colloid.h index 49df4fad6d..4c287052c0 100644 --- a/src/COLLOID/fix_wall_colloid.h +++ b/src/COLLOID/fix_wall_colloid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp index 822d60838a..0640ae3e73 100644 --- a/src/COLLOID/pair_brownian.cpp +++ b/src/COLLOID/pair_brownian.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_brownian.h b/src/COLLOID/pair_brownian.h index b88bb04621..0e81f808b6 100644 --- a/src/COLLOID/pair_brownian.h +++ b/src/COLLOID/pair_brownian.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp index 7d7f9f082f..0c3b9f1ed0 100644 --- a/src/COLLOID/pair_brownian_poly.cpp +++ b/src/COLLOID/pair_brownian_poly.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_brownian_poly.h b/src/COLLOID/pair_brownian_poly.h index 3a963e70c4..6a9c628e40 100644 --- a/src/COLLOID/pair_brownian_poly.h +++ b/src/COLLOID/pair_brownian_poly.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp index 94cde3b871..2c9887e8a5 100644 --- a/src/COLLOID/pair_colloid.cpp +++ b/src/COLLOID/pair_colloid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_colloid.h b/src/COLLOID/pair_colloid.h index 2702de0978..6e570dd1f2 100644 --- a/src/COLLOID/pair_colloid.h +++ b/src/COLLOID/pair_colloid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index 88444c1a53..a1d2b13ed0 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricate.h b/src/COLLOID/pair_lubricate.h index 89b96cc522..4fbc3c77a7 100644 --- a/src/COLLOID/pair_lubricate.h +++ b/src/COLLOID/pair_lubricate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp index 63dcd637e0..f9fa3b4351 100644 --- a/src/COLLOID/pair_lubricateU.cpp +++ b/src/COLLOID/pair_lubricateU.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricateU.h b/src/COLLOID/pair_lubricateU.h index 5515a7d6e8..c857b1ccc1 100644 --- a/src/COLLOID/pair_lubricateU.h +++ b/src/COLLOID/pair_lubricateU.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp index 5e18e2c3a3..1449c84ae4 100644 --- a/src/COLLOID/pair_lubricateU_poly.cpp +++ b/src/COLLOID/pair_lubricateU_poly.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricateU_poly.h b/src/COLLOID/pair_lubricateU_poly.h index 37fe83dd28..af47e731c1 100644 --- a/src/COLLOID/pair_lubricateU_poly.h +++ b/src/COLLOID/pair_lubricateU_poly.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp index 805b4910c0..af4a9220d0 100644 --- a/src/COLLOID/pair_lubricate_poly.cpp +++ b/src/COLLOID/pair_lubricate_poly.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricate_poly.h b/src/COLLOID/pair_lubricate_poly.h index 814591505b..6fc79a2a3d 100644 --- a/src/COLLOID/pair_lubricate_poly.h +++ b/src/COLLOID/pair_lubricate_poly.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp index 07d66d33a7..323390169a 100644 --- a/src/COLLOID/pair_yukawa_colloid.cpp +++ b/src/COLLOID/pair_yukawa_colloid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_yukawa_colloid.h b/src/COLLOID/pair_yukawa_colloid.h index 4372a4ce6d..fa0dce0d63 100644 --- a/src/COLLOID/pair_yukawa_colloid.h +++ b/src/COLLOID/pair_yukawa_colloid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp index 29b84201b8..aab9be34e8 100644 --- a/src/COMPRESS/dump_atom_gz.cpp +++ b/src/COMPRESS/dump_atom_gz.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_atom_gz.h b/src/COMPRESS/dump_atom_gz.h index 226283b4ef..777c34345a 100644 --- a/src/COMPRESS/dump_atom_gz.h +++ b/src/COMPRESS/dump_atom_gz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_atom_zstd.cpp b/src/COMPRESS/dump_atom_zstd.cpp index ae8c858573..bb837fc7ef 100644 --- a/src/COMPRESS/dump_atom_zstd.cpp +++ b/src/COMPRESS/dump_atom_zstd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_atom_zstd.h b/src/COMPRESS/dump_atom_zstd.h index 214e8209f9..4a85089167 100644 --- a/src/COMPRESS/dump_atom_zstd.h +++ b/src/COMPRESS/dump_atom_zstd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_cfg_gz.cpp b/src/COMPRESS/dump_cfg_gz.cpp index c540b212e8..37c4fb3536 100644 --- a/src/COMPRESS/dump_cfg_gz.cpp +++ b/src/COMPRESS/dump_cfg_gz.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_cfg_gz.h b/src/COMPRESS/dump_cfg_gz.h index 02cbc61a47..ccd40141eb 100644 --- a/src/COMPRESS/dump_cfg_gz.h +++ b/src/COMPRESS/dump_cfg_gz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_cfg_zstd.cpp b/src/COMPRESS/dump_cfg_zstd.cpp index 361ec5d0b5..eb725491bb 100644 --- a/src/COMPRESS/dump_cfg_zstd.cpp +++ b/src/COMPRESS/dump_cfg_zstd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_cfg_zstd.h b/src/COMPRESS/dump_cfg_zstd.h index d80b10c268..ddcb06f00e 100644 --- a/src/COMPRESS/dump_cfg_zstd.h +++ b/src/COMPRESS/dump_cfg_zstd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp index 28b9071dd6..3fa9fb4516 100644 --- a/src/COMPRESS/dump_custom_gz.cpp +++ b/src/COMPRESS/dump_custom_gz.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_custom_gz.h b/src/COMPRESS/dump_custom_gz.h index ce208e107d..10455eb8db 100644 --- a/src/COMPRESS/dump_custom_gz.h +++ b/src/COMPRESS/dump_custom_gz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_custom_zstd.cpp b/src/COMPRESS/dump_custom_zstd.cpp index 4d9828b4ca..9580644567 100644 --- a/src/COMPRESS/dump_custom_zstd.cpp +++ b/src/COMPRESS/dump_custom_zstd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_custom_zstd.h b/src/COMPRESS/dump_custom_zstd.h index ad5bd7ccbf..fb8c7c7543 100644 --- a/src/COMPRESS/dump_custom_zstd.h +++ b/src/COMPRESS/dump_custom_zstd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_local_gz.cpp b/src/COMPRESS/dump_local_gz.cpp index 14af113ccc..4d5faeeb9e 100644 --- a/src/COMPRESS/dump_local_gz.cpp +++ b/src/COMPRESS/dump_local_gz.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_local_gz.h b/src/COMPRESS/dump_local_gz.h index e7be36915f..a6b1b118b7 100644 --- a/src/COMPRESS/dump_local_gz.h +++ b/src/COMPRESS/dump_local_gz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_local_zstd.cpp b/src/COMPRESS/dump_local_zstd.cpp index 7fb020a677..4f386a8231 100644 --- a/src/COMPRESS/dump_local_zstd.cpp +++ b/src/COMPRESS/dump_local_zstd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_local_zstd.h b/src/COMPRESS/dump_local_zstd.h index 0c8e4e74f4..c14e58fd71 100644 --- a/src/COMPRESS/dump_local_zstd.h +++ b/src/COMPRESS/dump_local_zstd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_xyz_gz.cpp b/src/COMPRESS/dump_xyz_gz.cpp index 6ac7c6aa42..ac4efebe4b 100644 --- a/src/COMPRESS/dump_xyz_gz.cpp +++ b/src/COMPRESS/dump_xyz_gz.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_xyz_gz.h b/src/COMPRESS/dump_xyz_gz.h index fab79c616b..5fe60ced6f 100644 --- a/src/COMPRESS/dump_xyz_gz.h +++ b/src/COMPRESS/dump_xyz_gz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_xyz_zstd.cpp b/src/COMPRESS/dump_xyz_zstd.cpp index 5bcad5a732..f1ca6586d4 100644 --- a/src/COMPRESS/dump_xyz_zstd.cpp +++ b/src/COMPRESS/dump_xyz_zstd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_xyz_zstd.h b/src/COMPRESS/dump_xyz_zstd.h index c358d35a84..add279c4e7 100644 --- a/src/COMPRESS/dump_xyz_zstd.h +++ b/src/COMPRESS/dump_xyz_zstd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/gz_file_writer.cpp b/src/COMPRESS/gz_file_writer.cpp index c723e1c668..d56c389d60 100644 --- a/src/COMPRESS/gz_file_writer.cpp +++ b/src/COMPRESS/gz_file_writer.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/gz_file_writer.h b/src/COMPRESS/gz_file_writer.h index 7e65fd1792..48ad0f42a8 100644 --- a/src/COMPRESS/gz_file_writer.h +++ b/src/COMPRESS/gz_file_writer.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/zstd_file_writer.cpp b/src/COMPRESS/zstd_file_writer.cpp index 90a6486b56..609a78b216 100644 --- a/src/COMPRESS/zstd_file_writer.cpp +++ b/src/COMPRESS/zstd_file_writer.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/zstd_file_writer.h b/src/COMPRESS/zstd_file_writer.h index 739482e6b9..9161e3f902 100644 --- a/src/COMPRESS/zstd_file_writer.h +++ b/src/COMPRESS/zstd_file_writer.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp index 4aef1265e6..ed6634f4b0 100644 --- a/src/CORESHELL/compute_temp_cs.cpp +++ b/src/CORESHELL/compute_temp_cs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h index 059f1023db..70c681a264 100644 --- a/src/CORESHELL/compute_temp_cs.h +++ b/src/CORESHELL/compute_temp_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.cpp b/src/CORESHELL/pair_born_coul_dsf_cs.cpp index 756808da57..42df5d4fb5 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.cpp +++ b/src/CORESHELL/pair_born_coul_dsf_cs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.h b/src/CORESHELL/pair_born_coul_dsf_cs.h index 39c51301b4..ac9cf2676b 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.h +++ b/src/CORESHELL/pair_born_coul_dsf_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp index bd00715214..2a89241e5f 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.cpp +++ b/src/CORESHELL/pair_born_coul_long_cs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_long_cs.h b/src/CORESHELL/pair_born_coul_long_cs.h index 54e13a1edf..c015a56641 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.h +++ b/src/CORESHELL/pair_born_coul_long_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.cpp b/src/CORESHELL/pair_born_coul_wolf_cs.cpp index 7dbc0c5d15..237c167552 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.cpp +++ b/src/CORESHELL/pair_born_coul_wolf_cs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.h b/src/CORESHELL/pair_born_coul_wolf_cs.h index ce3e134f9b..70b1c5a261 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.h +++ b/src/CORESHELL/pair_born_coul_wolf_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_buck_coul_long_cs.cpp b/src/CORESHELL/pair_buck_coul_long_cs.cpp index 00a4280071..44a2f37ae8 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.cpp +++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_buck_coul_long_cs.h b/src/CORESHELL/pair_buck_coul_long_cs.h index 548c290a7f..12dfe12dc6 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.h +++ b/src/CORESHELL/pair_buck_coul_long_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_coul_long_cs.cpp b/src/CORESHELL/pair_coul_long_cs.cpp index fc3c7bbe50..9e2b87b659 100644 --- a/src/CORESHELL/pair_coul_long_cs.cpp +++ b/src/CORESHELL/pair_coul_long_cs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_coul_long_cs.h b/src/CORESHELL/pair_coul_long_cs.h index e427eaa47d..9b0780d247 100644 --- a/src/CORESHELL/pair_coul_long_cs.h +++ b/src/CORESHELL/pair_coul_long_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_coul_wolf_cs.cpp b/src/CORESHELL/pair_coul_wolf_cs.cpp index 57a1cb91b9..6f83b66ed8 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.cpp +++ b/src/CORESHELL/pair_coul_wolf_cs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_coul_wolf_cs.h b/src/CORESHELL/pair_coul_wolf_cs.h index 8803bf21f7..811287548a 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.h +++ b/src/CORESHELL/pair_coul_wolf_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp index 84ee6cec93..266b91d5e3 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.h b/src/CORESHELL/pair_lj_class2_coul_long_cs.h index 8fa8df8586..c08cdb9700 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp index 0398d9f783..52a37f7fa0 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.h b/src/CORESHELL/pair_lj_cut_coul_long_cs.h index 77be113f69..47cf2316da 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.h +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index b14224ed66..a38e1d6d01 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index 913ac626d4..d47e39beb5 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp index 7ba1c7e82e..e4b9e592eb 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.h b/src/DIPOLE/pair_lj_cut_dipole_cut.h index e6b34635df..11bc49f358 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.h +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp index ccd4d4acc2..e286568f31 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp index 1add6c35c2..8530cc3e95 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h index b5130ee33f..3669834cc7 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.h +++ b/src/DIPOLE/pair_lj_long_dipole_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 62e6606475..71ab3f4cb4 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index a89c15c1d9..4e344c85c7 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nh_gpu.cpp b/src/GPU/fix_nh_gpu.cpp index 49a5871ce2..82d1717597 100644 --- a/src/GPU/fix_nh_gpu.cpp +++ b/src/GPU/fix_nh_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nh_gpu.h b/src/GPU/fix_nh_gpu.h index da966aa629..7a08b0382c 100644 --- a/src/GPU/fix_nh_gpu.h +++ b/src/GPU/fix_nh_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_npt_gpu.cpp b/src/GPU/fix_npt_gpu.cpp index cbf3e1eb09..94907678e8 100644 --- a/src/GPU/fix_npt_gpu.cpp +++ b/src/GPU/fix_npt_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_npt_gpu.h b/src/GPU/fix_npt_gpu.h index e9cf98539b..d771acdd01 100644 --- a/src/GPU/fix_npt_gpu.h +++ b/src/GPU/fix_npt_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp index 8a8ff8f009..1323e8b054 100644 --- a/src/GPU/fix_nve_asphere_gpu.cpp +++ b/src/GPU/fix_nve_asphere_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nve_asphere_gpu.h b/src/GPU/fix_nve_asphere_gpu.h index 21934f8caf..d3fd0fb05a 100644 --- a/src/GPU/fix_nve_asphere_gpu.h +++ b/src/GPU/fix_nve_asphere_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nve_gpu.cpp b/src/GPU/fix_nve_gpu.cpp index be4b599d06..49edae58a6 100644 --- a/src/GPU/fix_nve_gpu.cpp +++ b/src/GPU/fix_nve_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nve_gpu.h b/src/GPU/fix_nve_gpu.h index 8066aecdc6..adeaeeff50 100644 --- a/src/GPU/fix_nve_gpu.h +++ b/src/GPU/fix_nve_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nvt_gpu.cpp b/src/GPU/fix_nvt_gpu.cpp index c338f34767..7c8336333a 100644 --- a/src/GPU/fix_nvt_gpu.cpp +++ b/src/GPU/fix_nvt_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_nvt_gpu.h b/src/GPU/fix_nvt_gpu.h index a912f2bdd2..af0ab1de86 100644 --- a/src/GPU/fix_nvt_gpu.h +++ b/src/GPU/fix_nvt_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/gpu_extra.h b/src/GPU/gpu_extra.h index 9115135b1b..bd55d11021 100644 --- a/src/GPU/gpu_extra.h +++ b/src/GPU/gpu_extra.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index c2f7caf653..be2f8f35e3 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_beck_gpu.h b/src/GPU/pair_beck_gpu.h index 875a1c8881..835bc7e54f 100644 --- a/src/GPU/pair_beck_gpu.h +++ b/src/GPU/pair_beck_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index 267a018af6..b36b4a68c7 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_long_cs_gpu.h b/src/GPU/pair_born_coul_long_cs_gpu.h index 858049bf52..228eae6c9b 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.h +++ b/src/GPU/pair_born_coul_long_cs_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index e24cc087da..49cbd7cc25 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_long_gpu.h b/src/GPU/pair_born_coul_long_gpu.h index bf15e7b936..89c44005c2 100644 --- a/src/GPU/pair_born_coul_long_gpu.h +++ b/src/GPU/pair_born_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 233aa9331b..7b189abcd9 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.h b/src/GPU/pair_born_coul_wolf_cs_gpu.h index 1ed5bf330b..13a98ba3c0 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.h +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index debbd6cbc6..e7f2492d8c 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_wolf_gpu.h b/src/GPU/pair_born_coul_wolf_gpu.h index df02d65fa3..c4c002e841 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.h +++ b/src/GPU/pair_born_coul_wolf_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index 2b0b8f9cd8..b5a2da0a6c 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_gpu.h b/src/GPU/pair_born_gpu.h index 3cd9e9e8d9..b958da28f0 100644 --- a/src/GPU/pair_born_gpu.h +++ b/src/GPU/pair_born_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index 363179fd2e..48c45a517b 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_coul_cut_gpu.h b/src/GPU/pair_buck_coul_cut_gpu.h index 369f399b54..69965a1a53 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.h +++ b/src/GPU/pair_buck_coul_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index c71120e319..4eeda468dc 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_coul_long_gpu.h b/src/GPU/pair_buck_coul_long_gpu.h index f8b9994662..231462d4c4 100644 --- a/src/GPU/pair_buck_coul_long_gpu.h +++ b/src/GPU/pair_buck_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index e0c5df5306..cf9e54a366 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_gpu.h b/src/GPU/pair_buck_gpu.h index 66caf5a606..c3b91cbbc1 100644 --- a/src/GPU/pair_buck_gpu.h +++ b/src/GPU/pair_buck_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index a63c0fc808..5139645956 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_colloid_gpu.h b/src/GPU/pair_colloid_gpu.h index a7d463f918..6e49b8e2ed 100644 --- a/src/GPU/pair_colloid_gpu.h +++ b/src/GPU/pair_colloid_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index c218bcc8ac..43227b7031 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_cut_gpu.h b/src/GPU/pair_coul_cut_gpu.h index 4255c78751..9c6d8eb6d6 100644 --- a/src/GPU/pair_coul_cut_gpu.h +++ b/src/GPU/pair_coul_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index 388f0420ff..ab9bcd802f 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_debye_gpu.h b/src/GPU/pair_coul_debye_gpu.h index 6d8c44e92b..6e0efe8808 100644 --- a/src/GPU/pair_coul_debye_gpu.h +++ b/src/GPU/pair_coul_debye_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 9e13da23ed..77f6cd0a93 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_dsf_gpu.h b/src/GPU/pair_coul_dsf_gpu.h index 5db16fd3bb..b1da9f0742 100644 --- a/src/GPU/pair_coul_dsf_gpu.h +++ b/src/GPU/pair_coul_dsf_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index 53528defba..f1a3f4caa3 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_long_cs_gpu.h b/src/GPU/pair_coul_long_cs_gpu.h index 9c73bb7c68..b26e1c5eb9 100644 --- a/src/GPU/pair_coul_long_cs_gpu.h +++ b/src/GPU/pair_coul_long_cs_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index 463bc1e583..404031fd4b 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h index 335cd82540..8dbd0f936a 100644 --- a/src/GPU/pair_coul_long_gpu.h +++ b/src/GPU/pair_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index 936ae765df..5c1c48b805 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_dpd_gpu.h b/src/GPU/pair_dpd_gpu.h index 222e3b5387..72d2c249da 100644 --- a/src/GPU/pair_dpd_gpu.h +++ b/src/GPU/pair_dpd_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index 358d4a2a83..8f6c0c505a 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_dpd_tstat_gpu.h b/src/GPU/pair_dpd_tstat_gpu.h index c830cf9c12..132360bb1b 100644 --- a/src/GPU/pair_dpd_tstat_gpu.h +++ b/src/GPU/pair_dpd_tstat_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 5959d439fa..76f7540313 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_alloy_gpu.h b/src/GPU/pair_eam_alloy_gpu.h index 4c8616bd0c..80125a8425 100644 --- a/src/GPU/pair_eam_alloy_gpu.h +++ b/src/GPU/pair_eam_alloy_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 3c5cd04850..e5767c1538 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_fs_gpu.h b/src/GPU/pair_eam_fs_gpu.h index 39c101ff66..2e5bb46cad 100644 --- a/src/GPU/pair_eam_fs_gpu.h +++ b/src/GPU/pair_eam_fs_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index 345f99b817..b56b60d2c3 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_gpu.h b/src/GPU/pair_eam_gpu.h index fb99241c4d..1c781dd60a 100644 --- a/src/GPU/pair_eam_gpu.h +++ b/src/GPU/pair_eam_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 846aa4293d..728ddef7f5 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_gauss_gpu.h b/src/GPU/pair_gauss_gpu.h index 2f80ca5cc1..3abf57ade6 100644 --- a/src/GPU/pair_gauss_gpu.h +++ b/src/GPU/pair_gauss_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 5958ac3e3e..8977125679 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_gayberne_gpu.h b/src/GPU/pair_gayberne_gpu.h index 289234a62b..37c8d59214 100644 --- a/src/GPU/pair_gayberne_gpu.h +++ b/src/GPU/pair_gayberne_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 01bfad5155..29579fa0ab 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj96_cut_gpu.h b/src/GPU/pair_lj96_cut_gpu.h index 1629d300f7..eec6eab572 100644 --- a/src/GPU/pair_lj96_cut_gpu.h +++ b/src/GPU/pair_lj96_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp index ae768386c9..68688e9f03 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h index 92048ad088..fe3d13d59e 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index a11a3fe73e..cc4da87ace 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h index df742bad10..4c7313ab0f 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index f401b4e388..91dae0ac47 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h index c0917e0c59..8b18d659dd 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.h +++ b/src/GPU/pair_lj_class2_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 84038ef99d..cee6c1fa6f 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_class2_gpu.h b/src/GPU/pair_lj_class2_gpu.h index 0ebbf841d9..44e24c13f0 100644 --- a/src/GPU/pair_lj_class2_gpu.h +++ b/src/GPU/pair_lj_class2_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 344f6bdb09..d006804c4a 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cubic_gpu.h b/src/GPU/pair_lj_cubic_gpu.h index d8f4bbf34b..30dd23671b 100644 --- a/src/GPU/pair_lj_cubic_gpu.h +++ b/src/GPU/pair_lj_cubic_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 85fe7ad676..af3b1a8982 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.h b/src/GPU/pair_lj_cut_coul_cut_gpu.h index 353b288941..7ccf2b4e0a 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.h +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index b95ebefb7c..26eec08d39 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.h b/src/GPU/pair_lj_cut_coul_debye_gpu.h index af1a488784..a6803eef1d 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.h +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index aa7e17757d..85cbd40623 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.h b/src/GPU/pair_lj_cut_coul_dsf_gpu.h index eabfaf4bc9..d39a97bed1 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.h +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 1dd246e36d..0e41d80731 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h index bd283d546f..ef2ed3633c 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.h +++ b/src/GPU/pair_lj_cut_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index 16d773d699..41d8f56d07 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.h b/src/GPU/pair_lj_cut_coul_msm_gpu.h index b4aeaedbd4..0b6851d56f 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.h +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index ccbd78595a..5e80595244 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.h b/src/GPU/pair_lj_cut_dipole_cut_gpu.h index 6284da8ae4..6a04332761 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 7c334cb2c6..cc611e2226 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.h b/src/GPU/pair_lj_cut_dipole_long_gpu.h index e484593dd9..c87e01ed86 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.h +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index ea4e9532fd..23883ec0f3 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_gpu.h b/src/GPU/pair_lj_cut_gpu.h index 5cc8ab5c6a..edc1436cdf 100644 --- a/src/GPU/pair_lj_cut_gpu.h +++ b/src/GPU/pair_lj_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 174f4bc521..685c222571 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h index 6fdeccbffe..c2db10c9eb 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.h +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index ca49702f80..88493519a6 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.h b/src/GPU/pair_lj_expand_coul_long_gpu.h index 9307b468c5..02582e7b5e 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.h +++ b/src/GPU/pair_lj_expand_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index c9e488d4a6..fd0114dbe1 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_expand_gpu.h b/src/GPU/pair_lj_expand_gpu.h index 66bcbb3e82..9edb217baa 100644 --- a/src/GPU/pair_lj_expand_gpu.h +++ b/src/GPU/pair_lj_expand_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index cd29f388d0..80b59a791a 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_gromacs_gpu.h b/src/GPU/pair_lj_gromacs_gpu.h index d625fa8d00..5df649c2c3 100644 --- a/src/GPU/pair_lj_gromacs_gpu.h +++ b/src/GPU/pair_lj_gromacs_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index 7e8428699a..d3055e01cb 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.h b/src/GPU/pair_lj_sdk_coul_long_gpu.h index ff71268ec6..b3148efa0e 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.h +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index 699780450e..5938d8318c 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sdk_gpu.h b/src/GPU/pair_lj_sdk_gpu.h index acbc2b042b..f71bf64efb 100644 --- a/src/GPU/pair_lj_sdk_gpu.h +++ b/src/GPU/pair_lj_sdk_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index 3cd2aebc66..52ceaa78c6 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.h b/src/GPU/pair_lj_sf_dipole_sf_gpu.h index dac80487d8..5aaec1e92b 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.h +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_smooth_gpu.cpp b/src/GPU/pair_lj_smooth_gpu.cpp index 1613e18fa3..ee32624f64 100644 --- a/src/GPU/pair_lj_smooth_gpu.cpp +++ b/src/GPU/pair_lj_smooth_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_smooth_gpu.h b/src/GPU/pair_lj_smooth_gpu.h index 2b7f978f0c..2624e54a20 100644 --- a/src/GPU/pair_lj_smooth_gpu.h +++ b/src/GPU/pair_lj_smooth_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index 45b0ba5b80..c41b76b1b9 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_mie_cut_gpu.h b/src/GPU/pair_mie_cut_gpu.h index 21d5d18e78..c168c69c42 100644 --- a/src/GPU/pair_mie_cut_gpu.h +++ b/src/GPU/pair_mie_cut_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index 77c69ef1bf..3f4ea6c84d 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_morse_gpu.h b/src/GPU/pair_morse_gpu.h index 5aa484697d..09d6c53e3b 100644 --- a/src/GPU/pair_morse_gpu.h +++ b/src/GPU/pair_morse_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index 17daa3cbe3..58843d1a21 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_resquared_gpu.h b/src/GPU/pair_resquared_gpu.h index fa0d645fe2..9096e88f3d 100644 --- a/src/GPU/pair_resquared_gpu.h +++ b/src/GPU/pair_resquared_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index defc7625b2..e8d2d3be26 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_soft_gpu.h b/src/GPU/pair_soft_gpu.h index d5f247d65b..3e84d2e58a 100644 --- a/src/GPU/pair_soft_gpu.h +++ b/src/GPU/pair_soft_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index 75282d174a..d4b322c0a0 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_sw_gpu.h b/src/GPU/pair_sw_gpu.h index 13d5fad3c8..8f9abe6478 100644 --- a/src/GPU/pair_sw_gpu.h +++ b/src/GPU/pair_sw_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index 318a91be55..1fbf0bea6a 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_table_gpu.h b/src/GPU/pair_table_gpu.h index 64b72a8459..6623a4c41c 100644 --- a/src/GPU/pair_table_gpu.h +++ b/src/GPU/pair_table_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index a754d3d03a..7b3f953840 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_gpu.h b/src/GPU/pair_tersoff_gpu.h index a8b1f67189..9f981f8ca4 100644 --- a/src/GPU/pair_tersoff_gpu.h +++ b/src/GPU/pair_tersoff_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index 9c80988814..4f3f769d89 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_mod_gpu.h b/src/GPU/pair_tersoff_mod_gpu.h index d594160176..31abc0c258 100644 --- a/src/GPU/pair_tersoff_mod_gpu.h +++ b/src/GPU/pair_tersoff_mod_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index 1384a0c54c..7139e07f7d 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_zbl_gpu.h b/src/GPU/pair_tersoff_zbl_gpu.h index 8e3e4457bf..a52b633302 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.h +++ b/src/GPU/pair_tersoff_zbl_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index 02c89b57bc..fce59c036c 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_ufm_gpu.h b/src/GPU/pair_ufm_gpu.h index becf2c469b..0ebd6b7537 100644 --- a/src/GPU/pair_ufm_gpu.h +++ b/src/GPU/pair_ufm_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index 0f7b45e120..277ac036cd 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_vashishta_gpu.h b/src/GPU/pair_vashishta_gpu.h index cc2b11a7d9..4f194bffc7 100644 --- a/src/GPU/pair_vashishta_gpu.h +++ b/src/GPU/pair_vashishta_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 7170e88ba4..386ec895c9 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_yukawa_colloid_gpu.h b/src/GPU/pair_yukawa_colloid_gpu.h index c9e83d3a59..4af9dd1b63 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.h +++ b/src/GPU/pair_yukawa_colloid_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 6a01d9a05b..444d7f475f 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_yukawa_gpu.h b/src/GPU/pair_yukawa_gpu.h index 9da7f5d9a9..a8a9194784 100644 --- a/src/GPU/pair_yukawa_gpu.h +++ b/src/GPU/pair_yukawa_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index 68b05ac2d5..b7642a41a7 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_zbl_gpu.h b/src/GPU/pair_zbl_gpu.h index e1d5c4fd3f..39811598b3 100644 --- a/src/GPU/pair_zbl_gpu.h +++ b/src/GPU/pair_zbl_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index 5f2ce5a00c..b98b105045 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h index 316e6a4ed6..9e39c50151 100644 --- a/src/GPU/pppm_gpu.h +++ b/src/GPU/pppm_gpu.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp index 129b0a4d03..1e952ef132 100644 --- a/src/GRANULAR/fix_freeze.cpp +++ b/src/GRANULAR/fix_freeze.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_freeze.h b/src/GRANULAR/fix_freeze.h index 87462953f8..2fc5fda71e 100644 --- a/src/GRANULAR/fix_freeze.h +++ b/src/GRANULAR/fix_freeze.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index b14e662bbd..a2f4d91840 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 0dcc2a6799..7c0bd5aff8 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 0bcb1a05e4..52311f64a7 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index e924c75a41..9a7c4055a1 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index 57a4fcb761..0a92bac543 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_wall_gran_region.h b/src/GRANULAR/fix_wall_gran_region.h index 0e2711886f..e7f9dc89ef 100644 --- a/src/GRANULAR/fix_wall_gran_region.h +++ b/src/GRANULAR/fix_wall_gran_region.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index ccd6740ff9..2fa0f5acb8 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hertz_history.h b/src/GRANULAR/pair_gran_hertz_history.h index f30537b413..1b02567119 100644 --- a/src/GRANULAR/pair_gran_hertz_history.h +++ b/src/GRANULAR/pair_gran_hertz_history.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp index 03260b1ac4..1ef69e041d 100644 --- a/src/GRANULAR/pair_gran_hooke.cpp +++ b/src/GRANULAR/pair_gran_hooke.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hooke.h b/src/GRANULAR/pair_gran_hooke.h index dd75ee5441..c43394012b 100644 --- a/src/GRANULAR/pair_gran_hooke.h +++ b/src/GRANULAR/pair_gran_hooke.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index 0f448c13b2..753cceb247 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h index 7dde26bf5c..22557bba6a 100644 --- a/src/GRANULAR/pair_gran_hooke_history.h +++ b/src/GRANULAR/pair_gran_hooke_history.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 178c2cff76..cca349b819 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 7149f8f960..3430f0ebb7 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp index e7b9b5c0e4..3d2306c654 100644 --- a/src/KIM/fix_store_kim.cpp +++ b/src/KIM/fix_store_kim.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h index bf5fb7dd5d..266f280003 100644 --- a/src/KIM/fix_store_kim.h +++ b/src/KIM/fix_store_kim.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp index db19a72d97..f0d320c21a 100644 --- a/src/KIM/kim_command.cpp +++ b/src/KIM/kim_command.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_command.h b/src/KIM/kim_command.h index 5f7bae8238..98a9420c31 100644 --- a/src/KIM/kim_command.h +++ b/src/KIM/kim_command.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 08655629a2..ea3dc46da4 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h index 7d2e924b84..fa042f2723 100644 --- a/src/KIM/kim_init.h +++ b/src/KIM/kim_init.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 71aebb6b20..9a3aee87c0 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h index 99aeb0ca21..719e04b433 100644 --- a/src/KIM/kim_interactions.h +++ b/src/KIM/kim_interactions.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index c1893148e2..d538ff3c8e 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h index 52c34cc09d..8a4b3f474a 100644 --- a/src/KIM/kim_param.h +++ b/src/KIM/kim_param.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp index 75ad34574d..8145533107 100644 --- a/src/KIM/kim_property.cpp +++ b/src/KIM/kim_property.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_property.h b/src/KIM/kim_property.h index e4dea679d3..6d3cfe8966 100644 --- a/src/KIM/kim_property.h +++ b/src/KIM/kim_property.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index 1b61c607fe..c1669650cc 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h index 403fa7acc3..2d9def5735 100644 --- a/src/KIM/kim_query.h +++ b/src/KIM/kim_query.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_units.cpp b/src/KIM/kim_units.cpp index 7742c073da..82bbc46227 100644 --- a/src/KIM/kim_units.cpp +++ b/src/KIM/kim_units.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_units.h b/src/KIM/kim_units.h index adf3dde1d2..e5e9c2809a 100644 --- a/src/KIM/kim_units.h +++ b/src/KIM/kim_units.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index d3e9ecd3c6..be52d98183 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index 0ca8bf282f..dab9dfdb4c 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp index c840657c65..74ced2a934 100644 --- a/src/KOKKOS/angle_charmm_kokkos.cpp +++ b/src/KOKKOS/angle_charmm_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h index 298055a52f..0a606401a8 100644 --- a/src/KOKKOS/angle_charmm_kokkos.h +++ b/src/KOKKOS/angle_charmm_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp index 32ece287b7..146e8b40ea 100644 --- a/src/KOKKOS/angle_class2_kokkos.cpp +++ b/src/KOKKOS/angle_class2_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_class2_kokkos.h b/src/KOKKOS/angle_class2_kokkos.h index 12dbf2570e..1a7650fddf 100644 --- a/src/KOKKOS/angle_class2_kokkos.h +++ b/src/KOKKOS/angle_class2_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp index 78efc09eaa..8b3360988f 100644 --- a/src/KOKKOS/angle_cosine_kokkos.cpp +++ b/src/KOKKOS/angle_cosine_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_cosine_kokkos.h b/src/KOKKOS/angle_cosine_kokkos.h index 35bd103119..6510cc8ecd 100644 --- a/src/KOKKOS/angle_cosine_kokkos.h +++ b/src/KOKKOS/angle_cosine_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp index 5dd13c2a8b..6342c2f46f 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.cpp +++ b/src/KOKKOS/angle_harmonic_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h index a7f41e79c9..df8b75c8bf 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.h +++ b/src/KOKKOS/angle_harmonic_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 6302b60d2e..a8527989d7 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index fca3bf784f..e807180f35 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp index 53260cb182..c713427aa7 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.cpp +++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index ae6557e7b9..e80c0caca8 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index 0ee8483f62..eec2486763 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index fb05455acd..77d7719baa 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index 21b0dd4731..7582a01730 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index 99b47fb734..8038775d02 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index 3419686812..3bb0985afe 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index 978c62a8c3..db1d5cb85b 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index b741481a36..4358a49358 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h index e83e50b915..80a51430fa 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.h +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index aa07ff3255..45ce316d3f 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index 9d826d7842..7246344b9f 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 3debdad0b4..6b9f6852ad 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index 1f166027d7..8b19c9dc76 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp index 7b0963067e..1255712a21 100644 --- a/src/KOKKOS/atom_vec_kokkos.cpp +++ b/src/KOKKOS/atom_vec_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h index cf7fdf7439..c596d80e94 100644 --- a/src/KOKKOS/atom_vec_kokkos.h +++ b/src/KOKKOS/atom_vec_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp index 5f7971f00c..016e3f80e3 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp +++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index aed013dc8f..b07fefb7f4 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index 844e9a510e..6b29af824a 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h index 107fe424cb..6d8f779421 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.h +++ b/src/KOKKOS/atom_vec_sphere_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp index af7a73611a..c8f0663806 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.cpp +++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h index 63e7340e9c..615322329e 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp index 4e58665879..e538c8e045 100644 --- a/src/KOKKOS/bond_class2_kokkos.cpp +++ b/src/KOKKOS/bond_class2_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_class2_kokkos.h b/src/KOKKOS/bond_class2_kokkos.h index 8287cacd2c..d0d8b5cd89 100644 --- a/src/KOKKOS/bond_class2_kokkos.h +++ b/src/KOKKOS/bond_class2_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index e78c2e3f0e..96daff4fed 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index 2e81bb856e..5f5d0055e4 100644 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp index aa60d5d766..9b99ab0f4c 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.cpp +++ b/src/KOKKOS/bond_harmonic_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h index 8f95cfe2c3..be0da91232 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.h +++ b/src/KOKKOS/bond_harmonic_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index 68b9b16cf2..fd5318e1d1 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h index c0f17ade86..e252173141 100644 --- a/src/KOKKOS/comm_kokkos.h +++ b/src/KOKKOS/comm_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp index 02e1960fb1..7c4dff4819 100644 --- a/src/KOKKOS/comm_tiled_kokkos.cpp +++ b/src/KOKKOS/comm_tiled_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/comm_tiled_kokkos.h b/src/KOKKOS/comm_tiled_kokkos.h index 50583d4e99..8877feec75 100644 --- a/src/KOKKOS/comm_tiled_kokkos.h +++ b/src/KOKKOS/comm_tiled_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_coord_atom_kokkos.cpp b/src/KOKKOS/compute_coord_atom_kokkos.cpp index c04bd4c96a..b71cd1ec4a 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.cpp +++ b/src/KOKKOS/compute_coord_atom_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_coord_atom_kokkos.h b/src/KOKKOS/compute_coord_atom_kokkos.h index ec2c369e51..49e56546dc 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.h +++ b/src/KOKKOS/compute_coord_atom_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index dcf196814a..131e9933e8 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.h b/src/KOKKOS/compute_orientorder_atom_kokkos.h index c561b73e28..7ecb7388d3 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.h +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp index 015fabdfa2..e9198dc9db 100644 --- a/src/KOKKOS/compute_temp_kokkos.cpp +++ b/src/KOKKOS/compute_temp_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h index 88f1250eb9..792e2e17db 100644 --- a/src/KOKKOS/compute_temp_kokkos.h +++ b/src/KOKKOS/compute_temp_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index e2176bd859..f4b3e8ce61 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h index 457cc14465..7821823e64 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.h +++ b/src/KOKKOS/dihedral_charmm_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp index 0c9b771e71..65c6903608 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.cpp +++ b/src/KOKKOS/dihedral_class2_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_class2_kokkos.h b/src/KOKKOS/dihedral_class2_kokkos.h index 48cf97c1a3..746b7f8de0 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.h +++ b/src/KOKKOS/dihedral_class2_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp index 2c3ac3033e..a61a76496a 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp +++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.h b/src/KOKKOS/dihedral_harmonic_kokkos.h index c0e0048f6a..3c9beb8852 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.h +++ b/src/KOKKOS/dihedral_harmonic_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp index f25d39cd65..69faf0ee38 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.cpp +++ b/src/KOKKOS/dihedral_opls_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h index 9ccd06a7bb..e2a0827dc9 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.h +++ b/src/KOKKOS/dihedral_opls_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp index 283c469e63..82e1684de9 100644 --- a/src/KOKKOS/domain_kokkos.cpp +++ b/src/KOKKOS/domain_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h index e32c890288..591d2ef7b9 100644 --- a/src/KOKKOS/domain_kokkos.h +++ b/src/KOKKOS/domain_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 9b698ec3a7..737c2f20b5 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h index 9955cc8a88..387574b198 100644 --- a/src/KOKKOS/fft3d_kokkos.h +++ b/src/KOKKOS/fft3d_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index 97a419c88e..8a853c33af 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp index 52889ef656..bf7fdfb429 100644 --- a/src/KOKKOS/fix_deform_kokkos.cpp +++ b/src/KOKKOS/fix_deform_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index c8e052ab5f..90bdab1439 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index 7aeba652d8..d45af7df71 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index a70cc56c2e..0f88e279dd 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp index dd5362f042..ea2ebf3f47 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.cpp +++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_enforce2d_kokkos.h b/src/KOKKOS/fix_enforce2d_kokkos.h index bb5abd87df..0dc613d729 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.h +++ b/src/KOKKOS/fix_enforce2d_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index a1193dd3a2..e7cc76647d 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index e18209a63a..da54f38905 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp index 57d0e3896c..190a054f8b 100644 --- a/src/KOKKOS/fix_freeze_kokkos.cpp +++ b/src/KOKKOS/fix_freeze_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_freeze_kokkos.h b/src/KOKKOS/fix_freeze_kokkos.h index 2f582ca38d..c7f1e304d2 100644 --- a/src/KOKKOS/fix_freeze_kokkos.h +++ b/src/KOKKOS/fix_freeze_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_gravity_kokkos.cpp b/src/KOKKOS/fix_gravity_kokkos.cpp index 62e82e57be..ec6afbc133 100644 --- a/src/KOKKOS/fix_gravity_kokkos.cpp +++ b/src/KOKKOS/fix_gravity_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_gravity_kokkos.h b/src/KOKKOS/fix_gravity_kokkos.h index 78d437c958..87acdb55ff 100644 --- a/src/KOKKOS/fix_gravity_kokkos.h +++ b/src/KOKKOS/fix_gravity_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp index b85dfdc737..1e2930626e 100644 --- a/src/KOKKOS/fix_langevin_kokkos.cpp +++ b/src/KOKKOS/fix_langevin_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index 77a31ba5d0..b1b017a435 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_minimize_kokkos.cpp b/src/KOKKOS/fix_minimize_kokkos.cpp index 4fd919a76a..f78e55f10a 100644 --- a/src/KOKKOS/fix_minimize_kokkos.cpp +++ b/src/KOKKOS/fix_minimize_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_minimize_kokkos.h b/src/KOKKOS/fix_minimize_kokkos.h index b036103b12..02509a117b 100644 --- a/src/KOKKOS/fix_minimize_kokkos.h +++ b/src/KOKKOS/fix_minimize_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp index 08120a3a42..a92c5f46ac 100644 --- a/src/KOKKOS/fix_momentum_kokkos.cpp +++ b/src/KOKKOS/fix_momentum_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_momentum_kokkos.h b/src/KOKKOS/fix_momentum_kokkos.h index d3fa57644a..9acdd95c52 100644 --- a/src/KOKKOS/fix_momentum_kokkos.h +++ b/src/KOKKOS/fix_momentum_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp index 0d3b484abc..611a8a40ef 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.cpp +++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_neigh_history_kokkos.h b/src/KOKKOS/fix_neigh_history_kokkos.h index 4c241ae209..67d264cf9a 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.h +++ b/src/KOKKOS/fix_neigh_history_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index 4133685ce5..1d32d4f63e 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nh_kokkos.h b/src/KOKKOS/fix_nh_kokkos.h index 3fe64b4b6f..00f0b1f769 100644 --- a/src/KOKKOS/fix_nh_kokkos.h +++ b/src/KOKKOS/fix_nh_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp index ccb0fccf96..81a79473b7 100644 --- a/src/KOKKOS/fix_nph_kokkos.cpp +++ b/src/KOKKOS/fix_nph_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nph_kokkos.h b/src/KOKKOS/fix_nph_kokkos.h index 3c23d5bb9d..a85394bb5b 100644 --- a/src/KOKKOS/fix_nph_kokkos.h +++ b/src/KOKKOS/fix_nph_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp index 7e876cf14c..127c9f3453 100644 --- a/src/KOKKOS/fix_npt_kokkos.cpp +++ b/src/KOKKOS/fix_npt_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_npt_kokkos.h b/src/KOKKOS/fix_npt_kokkos.h index bf54dc31e8..778d2e7f44 100644 --- a/src/KOKKOS/fix_npt_kokkos.h +++ b/src/KOKKOS/fix_npt_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp index 870bb089be..5ceb86f6a4 100644 --- a/src/KOKKOS/fix_nve_kokkos.cpp +++ b/src/KOKKOS/fix_nve_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nve_kokkos.h b/src/KOKKOS/fix_nve_kokkos.h index 989768a1c0..59d39c73d6 100644 --- a/src/KOKKOS/fix_nve_kokkos.h +++ b/src/KOKKOS/fix_nve_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp index d77e51037f..787171b6ce 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp +++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.h b/src/KOKKOS/fix_nve_sphere_kokkos.h index c28f453360..a40ec2331f 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.h +++ b/src/KOKKOS/fix_nve_sphere_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp index bd10cf5a2c..92fec733fa 100644 --- a/src/KOKKOS/fix_nvt_kokkos.cpp +++ b/src/KOKKOS/fix_nvt_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nvt_kokkos.h b/src/KOKKOS/fix_nvt_kokkos.h index 38db81392b..f1644909e3 100644 --- a/src/KOKKOS/fix_nvt_kokkos.h +++ b/src/KOKKOS/fix_nvt_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp index b71ab22b3e..841b791c5c 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.cpp +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_property_atom_kokkos.h b/src/KOKKOS/fix_property_atom_kokkos.h index 77068e3601..c3e6c31dc1 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.h +++ b/src/KOKKOS/fix_property_atom_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index b168586e85..cace20c098 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.h b/src/KOKKOS/fix_qeq_reax_kokkos.h index 7cabc967e2..aa4ae354cd 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.h +++ b/src/KOKKOS/fix_qeq_reax_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp index cf8dc6165e..3da59ce972 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.h b/src/KOKKOS/fix_reaxc_bonds_kokkos.h index 5246371055..8c1bb9bef9 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.h +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp index 111754f776..85cd3b23ba 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.h b/src/KOKKOS/fix_reaxc_species_kokkos.h index b30312139a..1a5f204132 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.h +++ b/src/KOKKOS/fix_reaxc_species_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 15269ed85d..7bc7bf95c3 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index bdfa3f556d..cb9a0d3d38 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index ebb407f21b..a2657569c5 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h index 86239d7d0b..fc165c4d2f 100644 --- a/src/KOKKOS/fix_setforce_kokkos.h +++ b/src/KOKKOS/fix_setforce_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index 471b406c21..804da9fd22 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h index 1b265147c4..b95c042ac1 100644 --- a/src/KOKKOS/fix_shake_kokkos.h +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 7462e7695c..fb2e9e2108 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 6805101378..bab8f08cb9 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index 12062d9192..f34a79430b 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index fc7557c162..e7c12f3a70 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp index 86b3737b37..15aca43b57 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp +++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.h b/src/KOKKOS/fix_wall_reflect_kokkos.h index 135216ed12..caf43120f4 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.h +++ b/src/KOKKOS/fix_wall_reflect_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp index a1b3961d29..4a0985219b 100644 --- a/src/KOKKOS/gridcomm_kokkos.cpp +++ b/src/KOKKOS/gridcomm_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/gridcomm_kokkos.h b/src/KOKKOS/gridcomm_kokkos.h index 68981c1832..d1f4ccb5e9 100644 --- a/src/KOKKOS/gridcomm_kokkos.h +++ b/src/KOKKOS/gridcomm_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp index 49326c9e9c..e58ddb49e3 100644 --- a/src/KOKKOS/improper_class2_kokkos.cpp +++ b/src/KOKKOS/improper_class2_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/improper_class2_kokkos.h b/src/KOKKOS/improper_class2_kokkos.h index 9eafce55df..c9cb384df1 100644 --- a/src/KOKKOS/improper_class2_kokkos.h +++ b/src/KOKKOS/improper_class2_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp index 9915277d29..8dfe891f26 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.cpp +++ b/src/KOKKOS/improper_harmonic_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h index 8dcad725de..8d89efaff8 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.h +++ b/src/KOKKOS/improper_harmonic_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kissfft_kokkos.cpp b/src/KOKKOS/kissfft_kokkos.cpp index 72f215c3b2..f0695edb10 100644 --- a/src/KOKKOS/kissfft_kokkos.cpp +++ b/src/KOKKOS/kissfft_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kissfft_kokkos.h b/src/KOKKOS/kissfft_kokkos.h index 97ec5749a8..48180828a3 100644 --- a/src/KOKKOS/kissfft_kokkos.h +++ b/src/KOKKOS/kissfft_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index ff44d4141e..fd171b61af 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index a83f7ba435..22060ecc09 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h index 4e51b7c53d..8212ab70f4 100644 --- a/src/KOKKOS/kokkos_base.h +++ b/src/KOKKOS/kokkos_base.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kokkos_base_fft.h b/src/KOKKOS/kokkos_base_fft.h index 1f1430e363..1bd8878821 100644 --- a/src/KOKKOS/kokkos_base_fft.h +++ b/src/KOKKOS/kokkos_base_fft.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index a63ca5f8f5..c9e5736410 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h index 5d919925f4..802d1c2979 100644 --- a/src/KOKKOS/math_special_kokkos.h +++ b/src/KOKKOS/math_special_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h index 413d7074ce..58c3c08e2a 100644 --- a/src/KOKKOS/memory_kokkos.h +++ b/src/KOKKOS/memory_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp index d7d5eed28a..32f97437c7 100644 --- a/src/KOKKOS/min_cg_kokkos.cpp +++ b/src/KOKKOS/min_cg_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/min_cg_kokkos.h b/src/KOKKOS/min_cg_kokkos.h index ee74deb31c..105887f14e 100644 --- a/src/KOKKOS/min_cg_kokkos.h +++ b/src/KOKKOS/min_cg_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index c4e0b023aa..aaf883c881 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/min_kokkos.h b/src/KOKKOS/min_kokkos.h index 312da6247d..3d06010517 100644 --- a/src/KOKKOS/min_kokkos.h +++ b/src/KOKKOS/min_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp index 99df7362f2..ae7e551612 100644 --- a/src/KOKKOS/min_linesearch_kokkos.cpp +++ b/src/KOKKOS/min_linesearch_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/min_linesearch_kokkos.h b/src/KOKKOS/min_linesearch_kokkos.h index 69042c85c0..852d6cdaa8 100644 --- a/src/KOKKOS/min_linesearch_kokkos.h +++ b/src/KOKKOS/min_linesearch_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp index 1b47c2c998..868de3e11e 100644 --- a/src/KOKKOS/modify_kokkos.cpp +++ b/src/KOKKOS/modify_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/modify_kokkos.h b/src/KOKKOS/modify_kokkos.h index f15ea6d9e2..9b75b7c607 100644 --- a/src/KOKKOS/modify_kokkos.h +++ b/src/KOKKOS/modify_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp index 5ebbc8a673..64d67285b6 100644 --- a/src/KOKKOS/nbin_kokkos.cpp +++ b/src/KOKKOS/nbin_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/nbin_kokkos.h b/src/KOKKOS/nbin_kokkos.h index 5882111d1e..d2c5617ff7 100644 --- a/src/KOKKOS/nbin_kokkos.h +++ b/src/KOKKOS/nbin_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index bf9020321d..d42b88ab79 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index 3eafcecb27..825733c2b0 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index a800101057..eed0026af3 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h index 3226407fe9..887ead95f6 100644 --- a/src/KOKKOS/neigh_bond_kokkos.h +++ b/src/KOKKOS/neigh_bond_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index a44664b90d..153bc558fa 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index f97633c8c7..04e5e7e17f 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index 65451cb401..e4a2b02cc0 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h index 2d656b825b..1a560e2129 100644 --- a/src/KOKKOS/neighbor_kokkos.h +++ b/src/KOKKOS/neighbor_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp index 4278ca2d1d..5750b5c50f 100644 --- a/src/KOKKOS/npair_copy_kokkos.cpp +++ b/src/KOKKOS/npair_copy_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_copy_kokkos.h b/src/KOKKOS/npair_copy_kokkos.h index 6217a29144..61e4fffdde 100644 --- a/src/KOKKOS/npair_copy_kokkos.h +++ b/src/KOKKOS/npair_copy_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp index 8abfd3fdfd..53bd132cac 100644 --- a/src/KOKKOS/npair_halffull_kokkos.cpp +++ b/src/KOKKOS/npair_halffull_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_halffull_kokkos.h b/src/KOKKOS/npair_halffull_kokkos.h index a977801ca2..553f10c27b 100644 --- a/src/KOKKOS/npair_halffull_kokkos.h +++ b/src/KOKKOS/npair_halffull_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 28e8efa9a6..7d6a39abe5 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index fb832b50dc..b6fc41db02 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp index 98d4c403a5..fb9b0730c5 100644 --- a/src/KOKKOS/npair_skip_kokkos.cpp +++ b/src/KOKKOS/npair_skip_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_skip_kokkos.h b/src/KOKKOS/npair_skip_kokkos.h index ac962336bc..729a478ff2 100644 --- a/src/KOKKOS/npair_skip_kokkos.h +++ b/src/KOKKOS/npair_skip_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 1ca64332de..0246d141fb 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index e6025c06cf..559831548e 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index d60a969478..6fe8922a96 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h index a4eb9f3c4f..c41defe486 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index ba78927d1d..01ad5c7ad8 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h index b1e870ec99..d855709fc1 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index ea2179ff07..2f7a486997 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h index 40d5f9e09a..e1859c2522 100644 --- a/src/KOKKOS/pair_buck_kokkos.h +++ b/src/KOKKOS/pair_buck_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index 47a5a9f2b4..89390576e7 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h index 2fb9dd5fe1..b76e793487 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_coul_cut_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index 03056a673f..55d0754328 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h index 13573929e3..88f5bc9693 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_coul_debye_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index 89d1d69cb5..8cfdb709f5 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h index c69335d455..357b8d1382 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_coul_dsf_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index b28d234558..f45366df22 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h index 17100060dc..85d6028808 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.h +++ b/src/KOKKOS/pair_coul_long_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index f89ddb3cf9..e652c50a39 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h index 295e4eeb5f..0ff8b4dc90 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.h +++ b/src/KOKKOS/pair_coul_wolf_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index de132c9e1c..b84396d6f1 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 2cfc21d0dd..58e7797de5 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 3e9895b8e2..a8e65c4a92 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index 123b5364a1..4d533c9bf6 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index c4fdd8d308..b12de79b37 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index ea6569ba8b..016b3ae922 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index f7ff9d28a0..c9d2808075 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index c6fe43c83b..6920eb1022 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index a95179c197..152c4c3a7d 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 3d35e1f2fc..b3363f39f6 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp index 8594e81bc0..93f8e37006 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.h b/src/KOKKOS/pair_gran_hooke_history_kokkos.h index def0891592..638901c5af 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.h +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 2984e901f5..b1d3e0259f 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h index 3e31136521..3a222618d3 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.h +++ b/src/KOKKOS/pair_hybrid_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp index 2af6356bc0..c815e2ad72 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h index 30674bd8bb..aeef5c311c 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index b05a60b201..91fd034f74 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index e660d71066..ab49237f4e 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h index d6477a498f..197e388114 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index a176635ea8..66064d58b2 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h index 24c1f689e7..31f7d4a9c0 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 9702f1338c..0a650e30e1 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h index 2908551997..34c2064549 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index b89ee025b1..eb9baa0e92 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h index 8c80d5b4a0..a89b8fe5a1 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 3ba8c94733..3606b979c6 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h index 94aa033b54..6ffe8cd6ff 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index 1bbb1700b5..c1a16a0078 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h index e6985b1e53..e6b1fa9d37 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index f8d279586b..9a2a5ce673 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h index 4043058d09..bc4a9ffeeb 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index b4e52aa3b0..9673796205 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h index 8e58dd0be8..b0e25f606b 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index 9b3f369ef3..8f25ee45dc 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h index ae781444b4..bf013d4837 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index bd417dd5fa..2d4833843c 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h index 74b060dfac..3b3067dd0e 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index f0f438b937..5a5edcab76 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h index ec14fa7da4..5722145815 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index d5d23512f6..14342357ec 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h index 56502e0873..8fe9bd7aa2 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.h +++ b/src/KOKKOS/pair_lj_expand_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index 8adbeda2e2..069b4068e8 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h index c6d36d8e15..13357e2e5c 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp index 6c1a44ec29..0764a35fac 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h index 0157343e37..de0c9ec890 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp index 500a2550ac..79452765c5 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp +++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_sdk_kokkos.h index e5c1d4edae..1855715155 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.h +++ b/src/KOKKOS/pair_lj_sdk_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index f8f012c9b0..d6663608fb 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_morse_kokkos.h b/src/KOKKOS/pair_morse_kokkos.h index 15aae7c9d3..4a29289a30 100644 --- a/src/KOKKOS/pair_morse_kokkos.h +++ b/src/KOKKOS/pair_morse_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 3d683a0083..1107d39fe9 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index c811e8aea6..3e2d898b76 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 40a9154107..de707fba3b 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h index 0bac585a0b..7caa270a80 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxc_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_snap_kokkos.cpp b/src/KOKKOS/pair_snap_kokkos.cpp index 884b88031d..954a086412 100644 --- a/src/KOKKOS/pair_snap_kokkos.cpp +++ b/src/KOKKOS/pair_snap_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 94b692a031..5cc3c5db17 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 278bf52821..34dffacca8 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index 3c9ee07fc2..59949551f6 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h index be4b798d19..eeda79415b 100644 --- a/src/KOKKOS/pair_sw_kokkos.h +++ b/src/KOKKOS/pair_sw_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index f803a06456..158af4ed70 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index 49988f1df2..0075fbdde2 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 8b5905d473..6cb6f1b96a 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 7e2fb455f7..7d2e40cd81 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 3bd935a0c8..2aa58f2415 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h index 52dff8bfbe..8e9f6eb88a 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.h +++ b/src/KOKKOS/pair_tersoff_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index adb8ec4906..82d0fa4628 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h index f390000ad9..4bf9e98249 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.h +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index 0228ed1227..f2e6752f07 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h index bf5e721992..0a8701a91f 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h @@ -2,7 +2,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index 32531c4daf..58ec9ca82f 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h index 7da26a1637..541f4ebc8b 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.h +++ b/src/KOKKOS/pair_vashishta_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp index 6919efc35c..9654185b73 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h index 50d7aaf390..cd478e30ed 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.h +++ b/src/KOKKOS/pair_yukawa_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index dec598f678..87a0f5d353 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_zbl_kokkos.h b/src/KOKKOS/pair_zbl_kokkos.h index 7a0f67fb62..5b1d6e8d7d 100644 --- a/src/KOKKOS/pair_zbl_kokkos.h +++ b/src/KOKKOS/pair_zbl_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 50916b2bd5..2385d1977a 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h index 4590a298f3..6b7b7f1f89 100644 --- a/src/KOKKOS/pppm_kokkos.h +++ b/src/KOKKOS/pppm_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp index 076fe6334f..aead3788ec 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.cpp +++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h index 65c93034c4..9a9d681c79 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.h +++ b/src/KOKKOS/rand_pool_wrap_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp index 5c92dfd47b..f38d6f6b95 100644 --- a/src/KOKKOS/region_block_kokkos.cpp +++ b/src/KOKKOS/region_block_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h index f326ae6770..5067ff789b 100644 --- a/src/KOKKOS/region_block_kokkos.h +++ b/src/KOKKOS/region_block_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index 480220944a..f3bd241b41 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/remap_kokkos.h b/src/KOKKOS/remap_kokkos.h index 336a3a9419..316c96e359 100644 --- a/src/KOKKOS/remap_kokkos.h +++ b/src/KOKKOS/remap_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index 009dc2e7e6..cb7b1b3cc0 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index 7a4fdd0ece..142b55158e 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index f4e734e0c0..492eac3e49 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index 4f87e39e9b..36f084bf7f 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp index e231cb92c4..fbdd24af1d 100644 --- a/src/KSPACE/ewald.cpp +++ b/src/KSPACE/ewald.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index 843261760e..b429d18729 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp index d4a0e289db..5c7835bd51 100644 --- a/src/KSPACE/ewald_dipole.cpp +++ b/src/KSPACE/ewald_dipole.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_dipole.h b/src/KSPACE/ewald_dipole.h index a86b0fea91..f1cb619442 100644 --- a/src/KSPACE/ewald_dipole.h +++ b/src/KSPACE/ewald_dipole.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index 92d4d6550a..6f093d5d0a 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_dipole_spin.h b/src/KSPACE/ewald_dipole_spin.h index 795275780a..eb87c69ae2 100644 --- a/src/KSPACE/ewald_dipole_spin.h +++ b/src/KSPACE/ewald_dipole_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index bd00d4bdb3..0535061bb7 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index 28bd05becc..11fd019718 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fft3d.cpp b/src/KSPACE/fft3d.cpp index 6d4319a704..130aaebf21 100644 --- a/src/KSPACE/fft3d.cpp +++ b/src/KSPACE/fft3d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h index 87e9d2fb52..12f426a061 100644 --- a/src/KSPACE/fft3d.h +++ b/src/KSPACE/fft3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fft3d_wrap.cpp b/src/KSPACE/fft3d_wrap.cpp index 5ceab597d1..56a59755a1 100644 --- a/src/KSPACE/fft3d_wrap.cpp +++ b/src/KSPACE/fft3d_wrap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fft3d_wrap.h b/src/KSPACE/fft3d_wrap.h index 97e9dce82f..58a6957a2b 100644 --- a/src/KSPACE/fft3d_wrap.h +++ b/src/KSPACE/fft3d_wrap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp index 11dd5c4939..6b3b969a7f 100644 --- a/src/KSPACE/fix_tune_kspace.cpp +++ b/src/KSPACE/fix_tune_kspace.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fix_tune_kspace.h b/src/KSPACE/fix_tune_kspace.h index cbf9cef846..7affe49684 100644 --- a/src/KSPACE/fix_tune_kspace.h +++ b/src/KSPACE/fix_tune_kspace.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/gridcomm.cpp b/src/KSPACE/gridcomm.cpp index b8574aa976..e37555080d 100644 --- a/src/KSPACE/gridcomm.cpp +++ b/src/KSPACE/gridcomm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/gridcomm.h b/src/KSPACE/gridcomm.h index 0d086273f1..03379bde99 100644 --- a/src/KSPACE/gridcomm.h +++ b/src/KSPACE/gridcomm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/kissfft.h b/src/KSPACE/kissfft.h index d519214ef4..cfc672902e 100644 --- a/src/KSPACE/kissfft.h +++ b/src/KSPACE/kissfft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index dc3b5eca62..87b919af17 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h index 32a5e36f24..ac44dd2894 100644 --- a/src/KSPACE/msm.h +++ b/src/KSPACE/msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 94c9f20568..81a1418fc7 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h index 03085092f2..67a77ec622 100644 --- a/src/KSPACE/msm_cg.h +++ b/src/KSPACE/msm_cg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index e14bde3377..c602189c23 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_born_coul_long.h b/src/KSPACE/pair_born_coul_long.h index b92b89dcec..11dd84c202 100644 --- a/src/KSPACE/pair_born_coul_long.h +++ b/src/KSPACE/pair_born_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_born_coul_msm.cpp b/src/KSPACE/pair_born_coul_msm.cpp index 59fb5c7fea..df6342f627 100644 --- a/src/KSPACE/pair_born_coul_msm.cpp +++ b/src/KSPACE/pair_born_coul_msm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_born_coul_msm.h b/src/KSPACE/pair_born_coul_msm.h index 38bc187adc..c5a2255bcd 100644 --- a/src/KSPACE/pair_born_coul_msm.h +++ b/src/KSPACE/pair_born_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index d1fa2278b9..7cdab7d84d 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h index 46499aac9c..89a23558ae 100644 --- a/src/KSPACE/pair_buck_coul_long.h +++ b/src/KSPACE/pair_buck_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_coul_msm.cpp b/src/KSPACE/pair_buck_coul_msm.cpp index a20a2e0aef..f20ecb6285 100644 --- a/src/KSPACE/pair_buck_coul_msm.cpp +++ b/src/KSPACE/pair_buck_coul_msm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_coul_msm.h b/src/KSPACE/pair_buck_coul_msm.h index 043758bbe3..ee52d2235b 100644 --- a/src/KSPACE/pair_buck_coul_msm.h +++ b/src/KSPACE/pair_buck_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index 30479b834c..eb70a1807a 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_long_coul_long.h b/src/KSPACE/pair_buck_long_coul_long.h index 7e0f6d243f..1dab289c20 100644 --- a/src/KSPACE/pair_buck_long_coul_long.h +++ b/src/KSPACE/pair_buck_long_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 9c2e4c8bbe..09c820160c 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h index 3db2c41f6b..e553c8cb56 100644 --- a/src/KSPACE/pair_coul_long.h +++ b/src/KSPACE/pair_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_coul_msm.cpp b/src/KSPACE/pair_coul_msm.cpp index 8e3b879146..11c4579c6f 100644 --- a/src/KSPACE/pair_coul_msm.cpp +++ b/src/KSPACE/pair_coul_msm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_coul_msm.h b/src/KSPACE/pair_coul_msm.h index 52a5a79c9d..d52830183a 100644 --- a/src/KSPACE/pair_coul_msm.h +++ b/src/KSPACE/pair_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index 942f6e25d3..db1de908a3 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h index 25f79dd431..6925a635bf 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.h +++ b/src/KSPACE/pair_lj_charmm_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.cpp b/src/KSPACE/pair_lj_charmm_coul_msm.cpp index 9ffc8e2744..c0e7878f62 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_msm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.h b/src/KSPACE/pair_lj_charmm_coul_msm.h index 6ba02f2eb4..90425c4daf 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.h +++ b/src/KSPACE/pair_lj_charmm_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index ff6dd51129..42fdb47338 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.h b/src/KSPACE/pair_lj_charmmfsw_coul_long.h index cdd13cb1cd..e254092c43 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.h +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index 4175b82ac2..b438e9e31e 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h index c9a8409505..23d8d26f93 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.h +++ b/src/KSPACE/pair_lj_cut_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_coul_msm.cpp b/src/KSPACE/pair_lj_cut_coul_msm.cpp index eaf9deba02..8ed150f266 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.cpp +++ b/src/KSPACE/pair_lj_cut_coul_msm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_coul_msm.h b/src/KSPACE/pair_lj_cut_coul_msm.h index ae5aa427bf..c84fc5688c 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.h +++ b/src/KSPACE/pair_lj_cut_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index e3dc65cee8..d0e4b74309 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.h b/src/KSPACE/pair_lj_cut_tip4p_long.h index 5644bfd326..20066e71e2 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.h +++ b/src/KSPACE/pair_lj_cut_tip4p_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index 5d942cd0e9..01698bb43d 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_long_coul_long.h b/src/KSPACE/pair_lj_long_coul_long.h index 2b9d4a98bd..926c098052 100644 --- a/src/KSPACE/pair_lj_long_coul_long.h +++ b/src/KSPACE/pair_lj_long_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index 93a4bdc0ed..cf947f2e19 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_long_tip4p_long.h b/src/KSPACE/pair_lj_long_tip4p_long.h index c1ba123b9b..15150a4e23 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.h +++ b/src/KSPACE/pair_lj_long_tip4p_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp index a8acd26e4c..16cf04dea1 100644 --- a/src/KSPACE/pair_tip4p_long.cpp +++ b/src/KSPACE/pair_tip4p_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_tip4p_long.h b/src/KSPACE/pair_tip4p_long.h index 3e971536e5..c4a2e0b623 100644 --- a/src/KSPACE/pair_tip4p_long.h +++ b/src/KSPACE/pair_tip4p_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index ed64bb5ff0..0415631a4c 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 0a732e48e5..4fa41fa311 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index 21cbfebf94..825547e573 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h index fb6898faea..83c75b5f53 100644 --- a/src/KSPACE/pppm_cg.h +++ b/src/KSPACE/pppm_cg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index 98611ba098..a730d8214b 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h index cdc86df793..7ae2e9a7ef 100644 --- a/src/KSPACE/pppm_dipole.h +++ b/src/KSPACE/pppm_dipole.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index e11dc310be..bff33bc3eb 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h index fd91fea71a..eea43db15d 100644 --- a/src/KSPACE/pppm_dipole_spin.h +++ b/src/KSPACE/pppm_dipole_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 3c989400d2..f7c97b1f87 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index f8f55adb24..985ca5e0b2 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp index 711414243c..902b512bc3 100644 --- a/src/KSPACE/pppm_disp_tip4p.cpp +++ b/src/KSPACE/pppm_disp_tip4p.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h index 809788ee13..a8bb90ca54 100644 --- a/src/KSPACE/pppm_disp_tip4p.h +++ b/src/KSPACE/pppm_disp_tip4p.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index d9a4375719..49cefac12e 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h index 6307e383ba..2467b1a161 100644 --- a/src/KSPACE/pppm_stagger.h +++ b/src/KSPACE/pppm_stagger.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp index d01b65f17c..1cb7bf462f 100644 --- a/src/KSPACE/pppm_tip4p.cpp +++ b/src/KSPACE/pppm_tip4p.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h index 1eaee0e833..9d3d70c0c6 100644 --- a/src/KSPACE/pppm_tip4p.h +++ b/src/KSPACE/pppm_tip4p.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp index b8abb0e18f..9ca040aa64 100644 --- a/src/KSPACE/remap.cpp +++ b/src/KSPACE/remap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/remap.h b/src/KSPACE/remap.h index 8357155e51..0f91fae996 100644 --- a/src/KSPACE/remap.h +++ b/src/KSPACE/remap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/remap_wrap.cpp b/src/KSPACE/remap_wrap.cpp index 4e635cc7e3..10e14d5618 100644 --- a/src/KSPACE/remap_wrap.cpp +++ b/src/KSPACE/remap_wrap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/remap_wrap.h b/src/KSPACE/remap_wrap.h index abae5f9201..d42c8d4c5e 100644 --- a/src/KSPACE/remap_wrap.h +++ b/src/KSPACE/remap_wrap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index 3aa341fbbf..e1d0224e62 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h index c2d5bb2747..2797da3599 100644 --- a/src/LATTE/fix_latte.h +++ b/src/LATTE/fix_latte.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp index 27d84a0825..30d970fc97 100644 --- a/src/MANYBODY/fix_qeq_comb.cpp +++ b/src/MANYBODY/fix_qeq_comb.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h index 7e8df4eb32..320691b7b0 100644 --- a/src/MANYBODY/fix_qeq_comb.h +++ b/src/MANYBODY/fix_qeq_comb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 0bd1e12fc4..aed241554b 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index aa715485a8..3740b214ed 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 8f10fca3bf..b18dbfef90 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index 3d77553143..fa1572b1e4 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp index 81323d3dad..01d2516415 100644 --- a/src/MANYBODY/pair_airebo_morse.cpp +++ b/src/MANYBODY/pair_airebo_morse.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_airebo_morse.h b/src/MANYBODY/pair_airebo_morse.h index d5044d3672..fe2e61440a 100644 --- a/src/MANYBODY/pair_airebo_morse.h +++ b/src/MANYBODY/pair_airebo_morse.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index 736bd4c444..81adef5871 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_atm.h b/src/MANYBODY/pair_atm.h index 1957842808..8370e08aec 100644 --- a/src/MANYBODY/pair_atm.h +++ b/src/MANYBODY/pair_atm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index df2c5c7bb3..9041d25b53 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -30,7 +30,7 @@ pairbop v 1.0 comes with no warranty of any kind. pairbop v 1.0 is a copyrighted code that is distributed free-of-charge, under the terms of the GNU Public License (GPL). See "Open-Source Rules" - https://lammps.sandia.gov/open_source.html + https://www.lammps.org/open_source.html ------------------------------------------------------------------------- */ // uncomment define to enable writing table files for debugging diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index f5cff9a050..53ad7ceace 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index 1ad98bda1d..fd278d1488 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index 7bb486362f..580a737b9a 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index 14da0b1d65..c3d9c3043f 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h index bd24227b31..946b6c5b0e 100644 --- a/src/MANYBODY/pair_comb3.h +++ b/src/MANYBODY/pair_comb3.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index c86b3099d7..c2953f0d20 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index d67322dc98..5ec89cbe7e 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index aaf99ef36a..bea1502a4f 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_alloy.h b/src/MANYBODY/pair_eam_alloy.h index e68570ad61..d3b7880a4d 100644 --- a/src/MANYBODY/pair_eam_alloy.h +++ b/src/MANYBODY/pair_eam_alloy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp index 58cc263964..de40cb2568 100644 --- a/src/MANYBODY/pair_eam_cd.cpp +++ b/src/MANYBODY/pair_eam_cd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_cd.h b/src/MANYBODY/pair_eam_cd.h index 7691cc4282..77e909f48b 100644 --- a/src/MANYBODY/pair_eam_cd.h +++ b/src/MANYBODY/pair_eam_cd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 38e50a955a..b4596a297b 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_fs.h b/src/MANYBODY/pair_eam_fs.h index 894893d55c..7683b92bc3 100644 --- a/src/MANYBODY/pair_eam_fs.h +++ b/src/MANYBODY/pair_eam_fs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_he.cpp b/src/MANYBODY/pair_eam_he.cpp index 06c2ba9f04..b613fb8915 100644 --- a/src/MANYBODY/pair_eam_he.cpp +++ b/src/MANYBODY/pair_eam_he.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_he.h b/src/MANYBODY/pair_eam_he.h index 188d48a38f..eaa86d8e8f 100644 --- a/src/MANYBODY/pair_eam_he.h +++ b/src/MANYBODY/pair_eam_he.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index bcb8305e83..6013677376 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index 922aa12b7d..7602474cb4 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index 1f1d9393d9..71a0038bb6 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h index 00f89ba1a6..ffd8665c05 100644 --- a/src/MANYBODY/pair_gw.h +++ b/src/MANYBODY/pair_gw.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp index bce2ec2ba3..8045852f5a 100644 --- a/src/MANYBODY/pair_gw_zbl.cpp +++ b/src/MANYBODY/pair_gw_zbl.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_gw_zbl.h b/src/MANYBODY/pair_gw_zbl.h index 6775eca1fb..97a5d8ce8f 100644 --- a/src/MANYBODY/pair_gw_zbl.h +++ b/src/MANYBODY/pair_gw_zbl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index 376c196743..1af884d814 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h index fb6763b87d..9350283f18 100644 --- a/src/MANYBODY/pair_lcbop.h +++ b/src/MANYBODY/pair_lcbop.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index 6f6a4f99d4..29895af774 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index c0b8dca9dc..159e7f8433 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- --------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index f13f835fff..319f0dde8f 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index f492ac4b94..b57a9a2268 100644 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp index a32f6b1650..0c53f4a538 100644 --- a/src/MANYBODY/pair_rebo.cpp +++ b/src/MANYBODY/pair_rebo.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h index df15bff9bd..94e5b9a228 100644 --- a/src/MANYBODY/pair_rebo.h +++ b/src/MANYBODY/pair_rebo.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index 5022ebc33a..75ece1dc71 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index 259c059e26..5f6f51b57c 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 41f1b495c9..33682ce3fa 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index a49c2c3535..f1ee2a1100 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index 9f6eb1cd75..939dcfddd6 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index 224b22852b..8ae2c56a89 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp index c61812f7a1..6dbf49efdf 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.cpp +++ b/src/MANYBODY/pair_tersoff_mod_c.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h index 2a53a7a0d7..09565fb9de 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.h +++ b/src/MANYBODY/pair_tersoff_mod_c.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index 816a274f88..c1d420dabb 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h index 66102bc4f8..ea081cce77 100644 --- a/src/MANYBODY/pair_tersoff_zbl.h +++ b/src/MANYBODY/pair_tersoff_zbl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp index e48c9d60c2..3ea3747467 100644 --- a/src/MANYBODY/pair_vashishta.cpp +++ b/src/MANYBODY/pair_vashishta.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h index dfae5118e0..bfb527439c 100644 --- a/src/MANYBODY/pair_vashishta.h +++ b/src/MANYBODY/pair_vashishta.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp index 9741cf2b2c..a39f2b90ec 100644 --- a/src/MANYBODY/pair_vashishta_table.cpp +++ b/src/MANYBODY/pair_vashishta_table.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_vashishta_table.h b/src/MANYBODY/pair_vashishta_table.h index 8734f596fb..7033fdc163 100644 --- a/src/MANYBODY/pair_vashishta_table.h +++ b/src/MANYBODY/pair_vashishta_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 8d7c77846b..e2fa4823bf 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h index 126ac9a4f9..a77b5a944e 100644 --- a/src/MC/fix_atom_swap.h +++ b/src/MC/fix_atom_swap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp index 692f9b3be3..f1860ba3ec 100644 --- a/src/MC/fix_bond_break.cpp +++ b/src/MC/fix_bond_break.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h index f5685a25f4..d6fdd8850b 100644 --- a/src/MC/fix_bond_break.h +++ b/src/MC/fix_bond_break.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index e78de053eb..2a4ba5ad6c 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index b3787da508..df29c91369 100644 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_create_angle.cpp b/src/MC/fix_bond_create_angle.cpp index 0df916d6f7..3ebda59f0d 100644 --- a/src/MC/fix_bond_create_angle.cpp +++ b/src/MC/fix_bond_create_angle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_create_angle.h b/src/MC/fix_bond_create_angle.h index 9c0d977af4..d7563f1d78 100644 --- a/src/MC/fix_bond_create_angle.h +++ b/src/MC/fix_bond_create_angle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp index 3c1b72cbfe..babaecc2bd 100644 --- a/src/MC/fix_bond_swap.cpp +++ b/src/MC/fix_bond_swap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h index 7c9495e378..e0691233f5 100644 --- a/src/MC/fix_bond_swap.h +++ b/src/MC/fix_bond_swap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index 4124816f3f..309d390ca4 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_charge_regulation.h b/src/MC/fix_charge_regulation.h index 5328961f43..bd4ab22a07 100644 --- a/src/MC/fix_charge_regulation.h +++ b/src/MC/fix_charge_regulation.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 1b54610b69..e275cd8c11 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 0ba7e25b20..44b7f2078d 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp index daaa6670c4..84371b9f2b 100644 --- a/src/MC/fix_tfmc.cpp +++ b/src/MC/fix_tfmc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h index 156e8ea38b..ea68d4fc6a 100644 --- a/src/MC/fix_tfmc.h +++ b/src/MC/fix_tfmc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 892aa880d9..3dd0d2d3c9 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_widom.h b/src/MC/fix_widom.h index dc8ddc6a62..222cb32b3f 100644 --- a/src/MC/fix_widom.h +++ b/src/MC/fix_widom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/pair_dsmc.cpp b/src/MC/pair_dsmc.cpp index 9fe93162ac..8a0918e2e0 100644 --- a/src/MC/pair_dsmc.cpp +++ b/src/MC/pair_dsmc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/pair_dsmc.h b/src/MC/pair_dsmc.h index e5c764bc7a..947c0dafb2 100644 --- a/src/MC/pair_dsmc.h +++ b/src/MC/pair_dsmc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/fix_client_md.cpp b/src/MESSAGE/fix_client_md.cpp index 6b8c92b037..e33434e81e 100644 --- a/src/MESSAGE/fix_client_md.cpp +++ b/src/MESSAGE/fix_client_md.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/fix_client_md.h b/src/MESSAGE/fix_client_md.h index 7abe950bfa..a9f9b531f1 100644 --- a/src/MESSAGE/fix_client_md.h +++ b/src/MESSAGE/fix_client_md.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/message.cpp b/src/MESSAGE/message.cpp index 68deda9442..e1530fd081 100644 --- a/src/MESSAGE/message.cpp +++ b/src/MESSAGE/message.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/message.h b/src/MESSAGE/message.h index 13ab2f1d06..cb86fa62e5 100644 --- a/src/MESSAGE/message.h +++ b/src/MESSAGE/message.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server.cpp b/src/MESSAGE/server.cpp index 7c4c0847fd..76cd4ca4e4 100644 --- a/src/MESSAGE/server.cpp +++ b/src/MESSAGE/server.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server.h b/src/MESSAGE/server.h index f9a04fbb35..c06aaa6f12 100644 --- a/src/MESSAGE/server.h +++ b/src/MESSAGE/server.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server_mc.cpp b/src/MESSAGE/server_mc.cpp index 1df7853176..f549056b53 100644 --- a/src/MESSAGE/server_mc.cpp +++ b/src/MESSAGE/server_mc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server_mc.h b/src/MESSAGE/server_mc.h index f28138011b..0b22ca392a 100644 --- a/src/MESSAGE/server_mc.h +++ b/src/MESSAGE/server_mc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server_md.cpp b/src/MESSAGE/server_md.cpp index d0b2e3785b..53bdaf7879 100644 --- a/src/MESSAGE/server_md.cpp +++ b/src/MESSAGE/server_md.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server_md.h b/src/MESSAGE/server_md.h index e9a99dcb93..e50027f0ea 100644 --- a/src/MESSAGE/server_md.h +++ b/src/MESSAGE/server_md.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/compute_msd_nongauss.cpp b/src/MISC/compute_msd_nongauss.cpp index 6618492feb..99c5cee715 100644 --- a/src/MISC/compute_msd_nongauss.cpp +++ b/src/MISC/compute_msd_nongauss.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/compute_msd_nongauss.h b/src/MISC/compute_msd_nongauss.h index d997fa2f26..d94adf74c4 100644 --- a/src/MISC/compute_msd_nongauss.h +++ b/src/MISC/compute_msd_nongauss.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/compute_ti.cpp b/src/MISC/compute_ti.cpp index f1416cead4..d416fab1de 100644 --- a/src/MISC/compute_ti.cpp +++ b/src/MISC/compute_ti.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/compute_ti.h b/src/MISC/compute_ti.h index 46bd95ce07..55d10c446c 100644 --- a/src/MISC/compute_ti.h +++ b/src/MISC/compute_ti.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/dump_xtc.cpp b/src/MISC/dump_xtc.cpp index 2a58778dbc..5f7016ee50 100644 --- a/src/MISC/dump_xtc.cpp +++ b/src/MISC/dump_xtc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/dump_xtc.h b/src/MISC/dump_xtc.h index 24ae8f9fe1..ef26b70295 100644 --- a/src/MISC/dump_xtc.h +++ b/src/MISC/dump_xtc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 2370f94c69..f3b175fc78 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h index 0323b0d9f2..a7c506beb6 100644 --- a/src/MISC/fix_deposit.h +++ b/src/MISC/fix_deposit.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_efield.cpp b/src/MISC/fix_efield.cpp index 97f8730991..98cecd8a01 100644 --- a/src/MISC/fix_efield.cpp +++ b/src/MISC/fix_efield.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_efield.h b/src/MISC/fix_efield.h index 564c30b3c4..c9496e29d2 100644 --- a/src/MISC/fix_efield.h +++ b/src/MISC/fix_efield.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_evaporate.cpp b/src/MISC/fix_evaporate.cpp index ae667e8ac9..ceb9f52818 100644 --- a/src/MISC/fix_evaporate.cpp +++ b/src/MISC/fix_evaporate.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_evaporate.h b/src/MISC/fix_evaporate.h index 6d5fca81a7..6005a80257 100644 --- a/src/MISC/fix_evaporate.h +++ b/src/MISC/fix_evaporate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_gld.cpp b/src/MISC/fix_gld.cpp index 92611bbb36..34ed43301e 100644 --- a/src/MISC/fix_gld.cpp +++ b/src/MISC/fix_gld.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_gld.h b/src/MISC/fix_gld.h index 6dea771026..1424e5c5f4 100644 --- a/src/MISC/fix_gld.h +++ b/src/MISC/fix_gld.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_oneway.cpp b/src/MISC/fix_oneway.cpp index 93fbd388d6..5ebc535c43 100644 --- a/src/MISC/fix_oneway.cpp +++ b/src/MISC/fix_oneway.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_oneway.h b/src/MISC/fix_oneway.h index 8ffe6961d1..d3b2cf7b65 100644 --- a/src/MISC/fix_oneway.h +++ b/src/MISC/fix_oneway.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp index 21883fe6ef..fd5ce748d6 100644 --- a/src/MISC/fix_orient_bcc.cpp +++ b/src/MISC/fix_orient_bcc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_orient_bcc.h b/src/MISC/fix_orient_bcc.h index e9d0e0e453..7483cd457f 100644 --- a/src/MISC/fix_orient_bcc.h +++ b/src/MISC/fix_orient_bcc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -110,6 +110,6 @@ E: Fix orient/bcc found self twice The neighbor lists used by fix orient/bcc are messed up. If this error occurs, it is likely a bug, so send an email to the -"developers"_https://lammps.sandia.gov/authors.html. +"developers"_https://www.lammps.org/authors.html. */ diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp index fde5a5e1d4..c5fe269e5b 100644 --- a/src/MISC/fix_orient_fcc.cpp +++ b/src/MISC/fix_orient_fcc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_orient_fcc.h b/src/MISC/fix_orient_fcc.h index e25925b446..0c4c2433e5 100644 --- a/src/MISC/fix_orient_fcc.h +++ b/src/MISC/fix_orient_fcc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -110,6 +110,6 @@ E: Fix orient/fcc found self twice The neighbor lists used by fix orient/fcc are messed up. If this error occurs, it is likely a bug, so send an email to the -"developers"_https://lammps.sandia.gov/authors.html. +"developers"_https://www.lammps.org/authors.html. */ diff --git a/src/MISC/fix_thermal_conductivity.cpp b/src/MISC/fix_thermal_conductivity.cpp index ae712011bc..bdd516ae80 100644 --- a/src/MISC/fix_thermal_conductivity.cpp +++ b/src/MISC/fix_thermal_conductivity.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_thermal_conductivity.h b/src/MISC/fix_thermal_conductivity.h index 5934326833..3f598bce5b 100644 --- a/src/MISC/fix_thermal_conductivity.h +++ b/src/MISC/fix_thermal_conductivity.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_ttm.cpp b/src/MISC/fix_ttm.cpp index 350ec2dbc4..aed5761dd4 100644 --- a/src/MISC/fix_ttm.cpp +++ b/src/MISC/fix_ttm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_ttm.h b/src/MISC/fix_ttm.h index 882feb0b2e..46bddd22af 100644 --- a/src/MISC/fix_ttm.h +++ b/src/MISC/fix_ttm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_viscosity.cpp b/src/MISC/fix_viscosity.cpp index 6263074403..1d84d76124 100644 --- a/src/MISC/fix_viscosity.cpp +++ b/src/MISC/fix_viscosity.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_viscosity.h b/src/MISC/fix_viscosity.h index 80bad883e8..559de6c362 100644 --- a/src/MISC/fix_viscosity.h +++ b/src/MISC/fix_viscosity.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut.cpp b/src/MISC/pair_nm_cut.cpp index 80ca0aae7e..66762869ea 100644 --- a/src/MISC/pair_nm_cut.cpp +++ b/src/MISC/pair_nm_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut.h b/src/MISC/pair_nm_cut.h index 3070c57b7b..bf40740abf 100644 --- a/src/MISC/pair_nm_cut.h +++ b/src/MISC/pair_nm_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut_coul_cut.cpp b/src/MISC/pair_nm_cut_coul_cut.cpp index bf6101b490..de5bc7cf92 100644 --- a/src/MISC/pair_nm_cut_coul_cut.cpp +++ b/src/MISC/pair_nm_cut_coul_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut_coul_cut.h b/src/MISC/pair_nm_cut_coul_cut.h index cdf1218a3b..a411c332de 100644 --- a/src/MISC/pair_nm_cut_coul_cut.h +++ b/src/MISC/pair_nm_cut_coul_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut_coul_long.cpp b/src/MISC/pair_nm_cut_coul_long.cpp index 753a4267f5..ff8dd3d220 100644 --- a/src/MISC/pair_nm_cut_coul_long.cpp +++ b/src/MISC/pair_nm_cut_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut_coul_long.h b/src/MISC/pair_nm_cut_coul_long.h index f35c2f93e5..1e4989717c 100644 --- a/src/MISC/pair_nm_cut_coul_long.h +++ b/src/MISC/pair_nm_cut_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/README.md b/src/MLIAP/README.md index c311168263..b5cdc337f5 100644 --- a/src/MLIAP/README.md +++ b/src/MLIAP/README.md @@ -38,4 +38,4 @@ The `mliappy` energy model requires that the MLIAP package be compiled with Pyth This requires to also install the PYTHON package and have the [cython](https://cython.org) software installed. During configuration/compilation the cythonize script will be used to convert the provided .pyx file(s) to C++ code. Please do not run the cythonize script in the src/MLIAP folder. If you have done so by accident, you need to delete the generated .cpp and .h file(s) in the src/MLIAP folder or there may be problems during compilation. -More information on building LAMMPS with this package is [here](https://lammps.sandia.gov/doc/Build_extras.html#mliap). +More information on building LAMMPS with this package is [here](https://docs.lammps.org/Build_extras.html#mliap). diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index 522aef1981..58bcd87943 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h index 2d773d6226..6afbc970cb 100644 --- a/src/MLIAP/compute_mliap.h +++ b/src/MLIAP/compute_mliap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index a2737e6be5..e96e87ba11 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_data.h b/src/MLIAP/mliap_data.h index ad95f34b35..5f689c204c 100644 --- a/src/MLIAP/mliap_data.h +++ b/src/MLIAP/mliap_data.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_descriptor.cpp b/src/MLIAP/mliap_descriptor.cpp index 254cbfabad..06cb8bbb80 100644 --- a/src/MLIAP/mliap_descriptor.cpp +++ b/src/MLIAP/mliap_descriptor.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_descriptor.h b/src/MLIAP/mliap_descriptor.h index d60315e597..437c6b4620 100644 --- a/src/MLIAP/mliap_descriptor.h +++ b/src/MLIAP/mliap_descriptor.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index 03b1d54969..fdc6210b08 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_descriptor_snap.h b/src/MLIAP/mliap_descriptor_snap.h index d225c849ac..e2ebda794f 100644 --- a/src/MLIAP/mliap_descriptor_snap.h +++ b/src/MLIAP/mliap_descriptor_snap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index 76186d6ff5..dfebe2eccf 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h index bc64439b39..9c14782806 100644 --- a/src/MLIAP/mliap_model.h +++ b/src/MLIAP/mliap_model.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp index 1aaff3e1c9..1323b95aa1 100644 --- a/src/MLIAP/mliap_model_linear.cpp +++ b/src/MLIAP/mliap_model_linear.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_linear.h b/src/MLIAP/mliap_model_linear.h index f7b4e84a88..b485e58eff 100644 --- a/src/MLIAP/mliap_model_linear.h +++ b/src/MLIAP/mliap_model_linear.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index d2a5549409..f3dec942a1 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h index adbe93e9e2..6eeaddb39d 100644 --- a/src/MLIAP/mliap_model_nn.h +++ b/src/MLIAP/mliap_model_nn.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_python.cpp b/src/MLIAP/mliap_model_python.cpp index d0ef34bd12..cd985f273a 100644 --- a/src/MLIAP/mliap_model_python.cpp +++ b/src/MLIAP/mliap_model_python.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_python.h b/src/MLIAP/mliap_model_python.h index fc8ebeaa47..8410b4dc4a 100644 --- a/src/MLIAP/mliap_model_python.h +++ b/src/MLIAP/mliap_model_python.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp index 5bff7999d9..638b4a22f7 100644 --- a/src/MLIAP/mliap_model_quadratic.cpp +++ b/src/MLIAP/mliap_model_quadratic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_quadratic.h b/src/MLIAP/mliap_model_quadratic.h index 7c664b51cf..c183178339 100644 --- a/src/MLIAP/mliap_model_quadratic.h +++ b/src/MLIAP/mliap_model_quadratic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index fa564fd609..f9dadf30ca 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/pair_mliap.h b/src/MLIAP/pair_mliap.h index 0de16d7122..641772effb 100644 --- a/src/MLIAP/pair_mliap.h +++ b/src/MLIAP/pair_mliap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index da5bd01cdb..eeda825cfa 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h index ed376b7c92..72bae696cb 100644 --- a/src/MOLECULE/angle_charmm.h +++ b/src/MOLECULE/angle_charmm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index f8b29c2f91..624c6c2e95 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h index 24c58df336..2c7b0ddbc4 100644 --- a/src/MOLECULE/angle_cosine.h +++ b/src/MOLECULE/angle_cosine.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_delta.cpp b/src/MOLECULE/angle_cosine_delta.cpp index 83cf710e4b..e13174d70d 100644 --- a/src/MOLECULE/angle_cosine_delta.cpp +++ b/src/MOLECULE/angle_cosine_delta.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_delta.h b/src/MOLECULE/angle_cosine_delta.h index 715f9bb158..ce5b001073 100644 --- a/src/MOLECULE/angle_cosine_delta.h +++ b/src/MOLECULE/angle_cosine_delta.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp index d30a8d6f89..4a7768722f 100644 --- a/src/MOLECULE/angle_cosine_periodic.cpp +++ b/src/MOLECULE/angle_cosine_periodic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_periodic.h b/src/MOLECULE/angle_cosine_periodic.h index 064b5b9886..e5c9673b78 100644 --- a/src/MOLECULE/angle_cosine_periodic.h +++ b/src/MOLECULE/angle_cosine_periodic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index 7128236073..4351095e56 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h index 5fb7df3cd9..d36aac64dd 100644 --- a/src/MOLECULE/angle_cosine_squared.h +++ b/src/MOLECULE/angle_cosine_squared.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index 5462b1f017..42f20328ea 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h index 5afb3cf40d..e722f7d065 100644 --- a/src/MOLECULE/angle_harmonic.h +++ b/src/MOLECULE/angle_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 87d26eeace..4299e375f1 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h index cc7ce4235e..6b95cb6a23 100644 --- a/src/MOLECULE/angle_table.h +++ b/src/MOLECULE/angle_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 811f69ce37..06a4f441ca 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index e0a6b724a2..5ec0166f98 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index db717cd5f3..acd0bc9979 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index 7cfe7fee0f..4aa8ff5edc 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index 04ce9aeca8..e88c4d7a62 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index e44e119e67..5fff686e78 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index 9d60337178..9cb3f53f5a 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index 0a3be0d183..b98b3114f0 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 756c194fed..919f5c9aec 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index a9b6e4bb96..0050190eb6 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index 77c894bafd..74255abf29 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index 6428b6e6f5..76ee2ea34f 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index d7310f0e38..0b381c728c 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index 326ce0cf17..9252165293 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index a2ccf4cb0b..f6e0a25606 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_gromos.h b/src/MOLECULE/bond_gromos.h index e3fd810133..1f555d09a8 100644 --- a/src/MOLECULE/bond_gromos.h +++ b/src/MOLECULE/bond_gromos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index 332321393b..32988d8d0a 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h index 472b2eac3f..eb6c5e062e 100644 --- a/src/MOLECULE/bond_harmonic.h +++ b/src/MOLECULE/bond_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index 39f68106c1..6175ed27cf 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h index db05bf8d30..10e99c16a3 100644 --- a/src/MOLECULE/bond_morse.h +++ b/src/MOLECULE/bond_morse.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp index bb80ce5b77..e1cac4743f 100644 --- a/src/MOLECULE/bond_nonlinear.cpp +++ b/src/MOLECULE/bond_nonlinear.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_nonlinear.h b/src/MOLECULE/bond_nonlinear.h index 6262788292..4fcf87cdf0 100644 --- a/src/MOLECULE/bond_nonlinear.h +++ b/src/MOLECULE/bond_nonlinear.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index f9dd2254fb..b3eea79064 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h index bde3353c38..35ec705849 100644 --- a/src/MOLECULE/bond_quartic.h +++ b/src/MOLECULE/bond_quartic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 782cda7520..5637dfa699 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h index 4ac22c6cdd..b1b506a2a4 100644 --- a/src/MOLECULE/bond_table.h +++ b/src/MOLECULE/bond_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index c2f5288311..62a3c30434 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h index 2da2c8d95d..9d0bd69606 100644 --- a/src/MOLECULE/dihedral_charmm.h +++ b/src/MOLECULE/dihedral_charmm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index df99a12f64..b74357ab39 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_charmmfsw.h b/src/MOLECULE/dihedral_charmmfsw.h index b8b8bcd113..afbcf66ade 100644 --- a/src/MOLECULE/dihedral_charmmfsw.h +++ b/src/MOLECULE/dihedral_charmmfsw.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp index 00033dc588..5603178bcf 100644 --- a/src/MOLECULE/dihedral_harmonic.cpp +++ b/src/MOLECULE/dihedral_harmonic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h index 026b7015dd..e3c29b34bd 100644 --- a/src/MOLECULE/dihedral_harmonic.h +++ b/src/MOLECULE/dihedral_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp index 87a790a4a8..4726dd3bce 100644 --- a/src/MOLECULE/dihedral_helix.cpp +++ b/src/MOLECULE/dihedral_helix.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_helix.h b/src/MOLECULE/dihedral_helix.h index dcc8cb693d..dad281fa2e 100644 --- a/src/MOLECULE/dihedral_helix.h +++ b/src/MOLECULE/dihedral_helix.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index c8d92fd114..958db6d0c5 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index ecba11dc7b..9f79262da9 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index e8aae12ae4..d09fbc32d3 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index 4dc112fb7a..723fbb987b 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index 4e7ebfe4da..fb1ead126b 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/fix_cmap.h b/src/MOLECULE/fix_cmap.h index afd6700c04..ae70f9faad 100644 --- a/src/MOLECULE/fix_cmap.h +++ b/src/MOLECULE/fix_cmap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp index 1757882372..91dac5b173 100644 --- a/src/MOLECULE/improper_cvff.cpp +++ b/src/MOLECULE/improper_cvff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index a4313e66b9..821d29e607 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp index 5748ff5997..4b93d8653e 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h index 0ac3792e9b..d81a81f951 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp index 6dbb70dbd4..0cf2351cef 100644 --- a/src/MOLECULE/improper_umbrella.cpp +++ b/src/MOLECULE/improper_umbrella.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h index 7dfbfb6c0f..836527ee3c 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index 04748b2eeb..f2c24c6d26 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.h b/src/MOLECULE/pair_hbond_dreiding_lj.h index 90f72daccf..67b5262e32 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.h +++ b/src/MOLECULE/pair_hbond_dreiding_lj.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index fdae343738..cf83c6baa3 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.h b/src/MOLECULE/pair_hbond_dreiding_morse.h index 8a5139a1f0..9c0fa8f198 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.h +++ b/src/MOLECULE/pair_hbond_dreiding_morse.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index c1d60277f9..5df54a0911 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h index 5389377739..b6878dd60b 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp index 32cab9fcd9..4614c65fe7 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h index c51b95ac6b..5c497187ad 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp index 61c2c68fee..1d9be47db2 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h index 800440183e..fd517e584f 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 526320c02c..dda09f62ce 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.h b/src/MOLECULE/pair_lj_cut_tip4p_cut.h index 89cc00b32d..4e113649be 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.h +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index 291e7046e4..e0eeaa6e58 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_tip4p_cut.h b/src/MOLECULE/pair_tip4p_cut.h index b5f5c02ede..8280a78ecf 100644 --- a/src/MOLECULE/pair_tip4p_cut.h +++ b/src/MOLECULE/pair_tip4p_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp index c7c077e4b1..c5f8f8c165 100644 --- a/src/MPIIO/dump_atom_mpiio.cpp +++ b/src/MPIIO/dump_atom_mpiio.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h index 9ba2a7f0e5..b2c186df3c 100644 --- a/src/MPIIO/dump_atom_mpiio.h +++ b/src/MPIIO/dump_atom_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp index e8bfba2dc2..cd0f1bfaaf 100644 --- a/src/MPIIO/dump_cfg_mpiio.cpp +++ b/src/MPIIO/dump_cfg_mpiio.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_cfg_mpiio.h b/src/MPIIO/dump_cfg_mpiio.h index 89597e2d1c..492f7c1adb 100644 --- a/src/MPIIO/dump_cfg_mpiio.h +++ b/src/MPIIO/dump_cfg_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index ea19505ed2..e17d54e76a 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h index bd56c105dd..bb5b901d53 100644 --- a/src/MPIIO/dump_custom_mpiio.h +++ b/src/MPIIO/dump_custom_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp index 743430113b..24fd130e3d 100644 --- a/src/MPIIO/dump_xyz_mpiio.cpp +++ b/src/MPIIO/dump_xyz_mpiio.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h index e6ed5b60a7..e85db01a87 100644 --- a/src/MPIIO/dump_xyz_mpiio.h +++ b/src/MPIIO/dump_xyz_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- --------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/restart_mpiio.cpp b/src/MPIIO/restart_mpiio.cpp index 830ec0de4f..57ade6c39e 100644 --- a/src/MPIIO/restart_mpiio.cpp +++ b/src/MPIIO/restart_mpiio.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/restart_mpiio.h b/src/MPIIO/restart_mpiio.h index 73e2cb3636..a39808e69c 100644 --- a/src/MPIIO/restart_mpiio.h +++ b/src/MPIIO/restart_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MSCG/fix_mscg.cpp b/src/MSCG/fix_mscg.cpp index 42e04f1356..0d420cace8 100644 --- a/src/MSCG/fix_mscg.cpp +++ b/src/MSCG/fix_mscg.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MSCG/fix_mscg.h b/src/MSCG/fix_mscg.h index 9d6c392f5a..1233db1748 100644 --- a/src/MSCG/fix_mscg.h +++ b/src/MSCG/fix_mscg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_alloy_opt.cpp b/src/OPT/pair_eam_alloy_opt.cpp index 6d41b01470..ce9b345e10 100644 --- a/src/OPT/pair_eam_alloy_opt.cpp +++ b/src/OPT/pair_eam_alloy_opt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_alloy_opt.h b/src/OPT/pair_eam_alloy_opt.h index c2f12c5a9c..7da08bfecb 100644 --- a/src/OPT/pair_eam_alloy_opt.h +++ b/src/OPT/pair_eam_alloy_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_fs_opt.cpp b/src/OPT/pair_eam_fs_opt.cpp index 8b6ddb3663..3cc2f65f1d 100644 --- a/src/OPT/pair_eam_fs_opt.cpp +++ b/src/OPT/pair_eam_fs_opt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_fs_opt.h b/src/OPT/pair_eam_fs_opt.h index 4a11309a7a..5349e25740 100644 --- a/src/OPT/pair_eam_fs_opt.h +++ b/src/OPT/pair_eam_fs_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp index 8091ca1383..08af3e7d18 100644 --- a/src/OPT/pair_eam_opt.cpp +++ b/src/OPT/pair_eam_opt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_opt.h b/src/OPT/pair_eam_opt.h index e00e4ec842..02af32b6a1 100644 --- a/src/OPT/pair_eam_opt.h +++ b/src/OPT/pair_eam_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.cpp b/src/OPT/pair_lj_charmm_coul_long_opt.cpp index f3456bbaa3..7b6bec5b94 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.cpp +++ b/src/OPT/pair_lj_charmm_coul_long_opt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.h b/src/OPT/pair_lj_charmm_coul_long_opt.h index db03cfc9af..b1f3a69069 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.h +++ b/src/OPT/pair_lj_charmm_coul_long_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_coul_long_opt.cpp b/src/OPT/pair_lj_cut_coul_long_opt.cpp index 3022ccf2b4..de6f562900 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.cpp +++ b/src/OPT/pair_lj_cut_coul_long_opt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_coul_long_opt.h b/src/OPT/pair_lj_cut_coul_long_opt.h index 101223131f..9b6fb077aa 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.h +++ b/src/OPT/pair_lj_cut_coul_long_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_opt.cpp b/src/OPT/pair_lj_cut_opt.cpp index e18967fb8e..e0ab42b779 100644 --- a/src/OPT/pair_lj_cut_opt.cpp +++ b/src/OPT/pair_lj_cut_opt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_opt.h b/src/OPT/pair_lj_cut_opt.h index 710455aa93..895ee64392 100644 --- a/src/OPT/pair_lj_cut_opt.h +++ b/src/OPT/pair_lj_cut_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp index 2894b6a201..9f02547d7e 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.h b/src/OPT/pair_lj_cut_tip4p_long_opt.h index 823ff6f3af..dc82e077c0 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.h +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp index a812654290..5b8a1009f1 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.cpp +++ b/src/OPT/pair_lj_long_coul_long_opt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_long_coul_long_opt.h b/src/OPT/pair_lj_long_coul_long_opt.h index c9e2c8b78e..47a10ef648 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.h +++ b/src/OPT/pair_lj_long_coul_long_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_morse_opt.cpp b/src/OPT/pair_morse_opt.cpp index e3673b1056..80414b40c8 100644 --- a/src/OPT/pair_morse_opt.cpp +++ b/src/OPT/pair_morse_opt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_morse_opt.h b/src/OPT/pair_morse_opt.h index 8fe942550b..4986566a4b 100644 --- a/src/OPT/pair_morse_opt.h +++ b/src/OPT/pair_morse_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_ufm_opt.cpp b/src/OPT/pair_ufm_opt.cpp index cf862a335a..3008d0af22 100644 --- a/src/OPT/pair_ufm_opt.cpp +++ b/src/OPT/pair_ufm_opt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_ufm_opt.h b/src/OPT/pair_ufm_opt.h index 1758d06131..c79cf0024e 100644 --- a/src/OPT/pair_ufm_opt.h +++ b/src/OPT/pair_ufm_opt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index 9c1d2e2ffe..a0483efb4d 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index 6a1571574c..10c68bbb41 100644 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_damage_atom.cpp b/src/PERI/compute_damage_atom.cpp index 352735f092..1e5a6102dc 100644 --- a/src/PERI/compute_damage_atom.cpp +++ b/src/PERI/compute_damage_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_damage_atom.h b/src/PERI/compute_damage_atom.h index 5a24f5e015..7530a1cb02 100644 --- a/src/PERI/compute_damage_atom.h +++ b/src/PERI/compute_damage_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_dilatation_atom.cpp b/src/PERI/compute_dilatation_atom.cpp index a510ec1fd7..492b192f3b 100644 --- a/src/PERI/compute_dilatation_atom.cpp +++ b/src/PERI/compute_dilatation_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_dilatation_atom.h b/src/PERI/compute_dilatation_atom.h index 142d581968..ee675c0bb7 100644 --- a/src/PERI/compute_dilatation_atom.h +++ b/src/PERI/compute_dilatation_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_plasticity_atom.cpp b/src/PERI/compute_plasticity_atom.cpp index 208716d8b2..74d4b298a7 100644 --- a/src/PERI/compute_plasticity_atom.cpp +++ b/src/PERI/compute_plasticity_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_plasticity_atom.h b/src/PERI/compute_plasticity_atom.h index d63de39f91..b77182d251 100644 --- a/src/PERI/compute_plasticity_atom.h +++ b/src/PERI/compute_plasticity_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp index 25d4010506..74b192b70f 100644 --- a/src/PERI/fix_peri_neigh.cpp +++ b/src/PERI/fix_peri_neigh.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/fix_peri_neigh.h b/src/PERI/fix_peri_neigh.h index d7f393cb9a..ac9784f6e6 100644 --- a/src/PERI/fix_peri_neigh.h +++ b/src/PERI/fix_peri_neigh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp index 139eb9a26a..f6e99332b3 100644 --- a/src/PERI/pair_peri_eps.cpp +++ b/src/PERI/pair_peri_eps.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_eps.h b/src/PERI/pair_peri_eps.h index d8463af5ae..82d4c91ddb 100644 --- a/src/PERI/pair_peri_eps.h +++ b/src/PERI/pair_peri_eps.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp index 17e30172bf..5b725306b0 100644 --- a/src/PERI/pair_peri_lps.cpp +++ b/src/PERI/pair_peri_lps.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_lps.h b/src/PERI/pair_peri_lps.h index 35bcfdb9aa..fb4647eb2f 100644 --- a/src/PERI/pair_peri_lps.h +++ b/src/PERI/pair_peri_lps.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index ca74f67ccd..49e8ce6218 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h index 37b9f22255..cd65052dec 100644 --- a/src/PERI/pair_peri_pmb.h +++ b/src/PERI/pair_peri_pmb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp index d1599af7f9..ca8802396e 100644 --- a/src/PERI/pair_peri_ves.cpp +++ b/src/PERI/pair_peri_ves.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_ves.h b/src/PERI/pair_peri_ves.h index b0733115f1..03659ae65d 100644 --- a/src/PERI/pair_peri_ves.h +++ b/src/PERI/pair_peri_ves.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp index 1660c81d0b..78538be2ff 100644 --- a/src/PLUGIN/plugin.cpp +++ b/src/PLUGIN/plugin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PLUGIN/plugin.h b/src/PLUGIN/plugin.h index 8bf8c97d5f..5f54a4dc58 100644 --- a/src/PLUGIN/plugin.h +++ b/src/PLUGIN/plugin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp index 2c17c0f3fd..fdd8ef7a18 100644 --- a/src/POEMS/fix_poems.cpp +++ b/src/POEMS/fix_poems.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h index adf2d5d7e4..537dbdd1b1 100644 --- a/src/POEMS/fix_poems.h +++ b/src/POEMS/fix_poems.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp index b13aca0c31..15242d4868 100644 --- a/src/PYTHON/fix_python_invoke.cpp +++ b/src/PYTHON/fix_python_invoke.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h index 351561c05c..a60b6e5f69 100644 --- a/src/PYTHON/fix_python_invoke.h +++ b/src/PYTHON/fix_python_invoke.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp index 0072cc30c8..72b61a834c 100644 --- a/src/PYTHON/fix_python_move.cpp +++ b/src/PYTHON/fix_python_move.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/fix_python_move.h b/src/PYTHON/fix_python_move.h index e6324b2012..fa2a275579 100644 --- a/src/PYTHON/fix_python_move.h +++ b/src/PYTHON/fix_python_move.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp index 95d50620cc..2cffcb8b05 100644 --- a/src/PYTHON/pair_python.cpp +++ b/src/PYTHON/pair_python.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/pair_python.h b/src/PYTHON/pair_python.h index 0296feb787..bb202b8cc5 100644 --- a/src/PYTHON/pair_python.h +++ b/src/PYTHON/pair_python.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/python_compat.h b/src/PYTHON/python_compat.h index 661a6aa23c..98aec37d37 100644 --- a/src/PYTHON/python_compat.h +++ b/src/PYTHON/python_compat.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index 6d5f9ae274..793fedf00e 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/python_impl.h b/src/PYTHON/python_impl.h index dff912ca8c..0190e8d7c2 100644 --- a/src/PYTHON/python_impl.h +++ b/src/PYTHON/python_impl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/python_utils.h b/src/PYTHON/python_utils.h index 177dd74315..bc801447a2 100644 --- a/src/PYTHON/python_utils.h +++ b/src/PYTHON/python_utils.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index dfac82a777..8f7baa23be 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h index 6baa242086..add2c9996d 100644 --- a/src/QEQ/fix_qeq.h +++ b/src/QEQ/fix_qeq.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp index 15302ffd6f..679739bb9c 100644 --- a/src/QEQ/fix_qeq_dynamic.cpp +++ b/src/QEQ/fix_qeq_dynamic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_dynamic.h b/src/QEQ/fix_qeq_dynamic.h index 39de88f3ad..2ae4ea907b 100644 --- a/src/QEQ/fix_qeq_dynamic.h +++ b/src/QEQ/fix_qeq_dynamic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp index 2acced3ae3..1bc0ba32ea 100644 --- a/src/QEQ/fix_qeq_fire.cpp +++ b/src/QEQ/fix_qeq_fire.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_fire.h b/src/QEQ/fix_qeq_fire.h index 8689c7f7e5..fb910129dc 100644 --- a/src/QEQ/fix_qeq_fire.h +++ b/src/QEQ/fix_qeq_fire.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index 2887d8e84d..f94eba1a77 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_point.h b/src/QEQ/fix_qeq_point.h index 55b75ae3d1..a680a9416d 100644 --- a/src/QEQ/fix_qeq_point.h +++ b/src/QEQ/fix_qeq_point.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index bc5f894ead..355d0fb0d3 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h index e75a2952a4..4d8d3c1395 100644 --- a/src/QEQ/fix_qeq_shielded.h +++ b/src/QEQ/fix_qeq_shielded.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp index 188cccae87..3426595c0d 100644 --- a/src/QEQ/fix_qeq_slater.cpp +++ b/src/QEQ/fix_qeq_slater.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h index aaf7c5aab3..3247b0ddd6 100644 --- a/src/QEQ/fix_qeq_slater.h +++ b/src/QEQ/fix_qeq_slater.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp index e9c25ed733..cfb6307e63 100644 --- a/src/REPLICA/compute_event_displace.cpp +++ b/src/REPLICA/compute_event_displace.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/compute_event_displace.h b/src/REPLICA/compute_event_displace.h index e87410fc54..c8c4c8810d 100644 --- a/src/REPLICA/compute_event_displace.h +++ b/src/REPLICA/compute_event_displace.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event.cpp b/src/REPLICA/fix_event.cpp index a824dc5fa1..2f4f44d46f 100644 --- a/src/REPLICA/fix_event.cpp +++ b/src/REPLICA/fix_event.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event.h b/src/REPLICA/fix_event.h index a0df0e63a0..963b505c85 100644 --- a/src/REPLICA/fix_event.h +++ b/src/REPLICA/fix_event.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp index 8cc40a36f4..5f68506db5 100644 --- a/src/REPLICA/fix_event_hyper.cpp +++ b/src/REPLICA/fix_event_hyper.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_hyper.h b/src/REPLICA/fix_event_hyper.h index fa36b9fd9c..b86e448775 100644 --- a/src/REPLICA/fix_event_hyper.h +++ b/src/REPLICA/fix_event_hyper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_prd.cpp b/src/REPLICA/fix_event_prd.cpp index 3f5648ee04..3256d01923 100644 --- a/src/REPLICA/fix_event_prd.cpp +++ b/src/REPLICA/fix_event_prd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_prd.h b/src/REPLICA/fix_event_prd.h index 23e9669059..a5ed2418da 100644 --- a/src/REPLICA/fix_event_prd.h +++ b/src/REPLICA/fix_event_prd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_tad.cpp b/src/REPLICA/fix_event_tad.cpp index 5b4221da72..f51401fae1 100644 --- a/src/REPLICA/fix_event_tad.cpp +++ b/src/REPLICA/fix_event_tad.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_tad.h b/src/REPLICA/fix_event_tad.h index 6752e13965..88f27c20e9 100644 --- a/src/REPLICA/fix_event_tad.h +++ b/src/REPLICA/fix_event_tad.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper.cpp b/src/REPLICA/fix_hyper.cpp index d2fc98a2a3..dc458dd3c6 100644 --- a/src/REPLICA/fix_hyper.cpp +++ b/src/REPLICA/fix_hyper.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper.h b/src/REPLICA/fix_hyper.h index 62915a1633..64552b18c6 100644 --- a/src/REPLICA/fix_hyper.h +++ b/src/REPLICA/fix_hyper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index 14a0a2516f..bd96897a9e 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper_global.h b/src/REPLICA/fix_hyper_global.h index efdee776db..4b9f2886cd 100644 --- a/src/REPLICA/fix_hyper_global.h +++ b/src/REPLICA/fix_hyper_global.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 40697430dd..4a477fad8d 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h index 81c0cb4773..91a594fc64 100644 --- a/src/REPLICA/fix_hyper_local.h +++ b/src/REPLICA/fix_hyper_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index 147ffcf128..8910959355 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h index 7d08ee9cbc..3bdec0414f 100644 --- a/src/REPLICA/fix_neb.h +++ b/src/REPLICA/fix_neb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index f664741106..84ff43ec85 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/hyper.h b/src/REPLICA/hyper.h index 1c8975a8c7..c17fc7a6d8 100644 --- a/src/REPLICA/hyper.h +++ b/src/REPLICA/hyper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index ff1fe6deb8..66a1dd83d5 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 8da8c15e58..26d3b72541 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp index 035212b653..23e572e88b 100644 --- a/src/REPLICA/prd.cpp +++ b/src/REPLICA/prd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h index b33f83ac77..a5342c47b8 100644 --- a/src/REPLICA/prd.h +++ b/src/REPLICA/prd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp index 1b8ed32a95..5631944dbf 100644 --- a/src/REPLICA/tad.cpp +++ b/src/REPLICA/tad.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h index cd521a9883..7e528acfbb 100644 --- a/src/REPLICA/tad.h +++ b/src/REPLICA/tad.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index 411bd345f4..f31705213e 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h index 63d4952433..d7ebf79c33 100644 --- a/src/REPLICA/temper.h +++ b/src/REPLICA/temper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index e2a151a95f..95cd54119c 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 29564af539..57561a9daf 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp index d2b337e2e6..4217aa8e0a 100644 --- a/src/RIGID/compute_erotate_rigid.cpp +++ b/src/RIGID/compute_erotate_rigid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_erotate_rigid.h b/src/RIGID/compute_erotate_rigid.h index 3f27ffbf6c..b8571fa21a 100644 --- a/src/RIGID/compute_erotate_rigid.h +++ b/src/RIGID/compute_erotate_rigid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp index 21cb595c09..48f04e9cff 100644 --- a/src/RIGID/compute_ke_rigid.cpp +++ b/src/RIGID/compute_ke_rigid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_ke_rigid.h b/src/RIGID/compute_ke_rigid.h index d86e77f262..32ec7e062e 100644 --- a/src/RIGID/compute_ke_rigid.h +++ b/src/RIGID/compute_ke_rigid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp index 0831c67660..44708c7730 100644 --- a/src/RIGID/compute_rigid_local.cpp +++ b/src/RIGID/compute_rigid_local.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_rigid_local.h b/src/RIGID/compute_rigid_local.h index 04ccae0455..3c8b48f366 100644 --- a/src/RIGID/compute_rigid_local.h +++ b/src/RIGID/compute_rigid_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp index 01be158d08..f0c633c7a8 100644 --- a/src/RIGID/fix_ehex.cpp +++ b/src/RIGID/fix_ehex.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h index cbbd5a960d..32ff1b9560 100644 --- a/src/RIGID/fix_ehex.h +++ b/src/RIGID/fix_ehex.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp index 29f95f23a6..9bd391d26d 100644 --- a/src/RIGID/fix_rattle.cpp +++ b/src/RIGID/fix_rattle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h index 4366e1ad84..d8bcec753c 100644 --- a/src/RIGID/fix_rattle.h +++ b/src/RIGID/fix_rattle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index d4e134a281..f53881c4e7 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index c9b1ff5861..90663acc47 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp index 40e3c2d1c3..943d7225ba 100644 --- a/src/RIGID/fix_rigid_nh.cpp +++ b/src/RIGID/fix_rigid_nh.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h index dc9d4ab513..0335eecabf 100644 --- a/src/RIGID/fix_rigid_nh.h +++ b/src/RIGID/fix_rigid_nh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp index da3c814c47..2392c5e417 100644 --- a/src/RIGID/fix_rigid_nh_small.cpp +++ b/src/RIGID/fix_rigid_nh_small.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nh_small.h b/src/RIGID/fix_rigid_nh_small.h index 0913d03cd3..11dae8f211 100644 --- a/src/RIGID/fix_rigid_nh_small.h +++ b/src/RIGID/fix_rigid_nh_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nph.cpp b/src/RIGID/fix_rigid_nph.cpp index 2d02b728a2..6fcdc66fec 100644 --- a/src/RIGID/fix_rigid_nph.cpp +++ b/src/RIGID/fix_rigid_nph.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nph.h b/src/RIGID/fix_rigid_nph.h index b0fed2659d..4cdb61c141 100644 --- a/src/RIGID/fix_rigid_nph.h +++ b/src/RIGID/fix_rigid_nph.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp index 654794ac9e..7f6f81d858 100644 --- a/src/RIGID/fix_rigid_nph_small.cpp +++ b/src/RIGID/fix_rigid_nph_small.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nph_small.h b/src/RIGID/fix_rigid_nph_small.h index 8c96deec11..ae4d2e6466 100644 --- a/src/RIGID/fix_rigid_nph_small.h +++ b/src/RIGID/fix_rigid_nph_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_npt.cpp b/src/RIGID/fix_rigid_npt.cpp index ece517eb96..342144f82f 100644 --- a/src/RIGID/fix_rigid_npt.cpp +++ b/src/RIGID/fix_rigid_npt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_npt.h b/src/RIGID/fix_rigid_npt.h index a9e6702dc8..a4bcda5b3d 100644 --- a/src/RIGID/fix_rigid_npt.h +++ b/src/RIGID/fix_rigid_npt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp index fd2d3ba5b9..701ed0c9f2 100644 --- a/src/RIGID/fix_rigid_npt_small.cpp +++ b/src/RIGID/fix_rigid_npt_small.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h index e6e2eabf5d..24d4fda374 100644 --- a/src/RIGID/fix_rigid_npt_small.h +++ b/src/RIGID/fix_rigid_npt_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nve.cpp b/src/RIGID/fix_rigid_nve.cpp index 7fee2bfb61..1d16eed335 100644 --- a/src/RIGID/fix_rigid_nve.cpp +++ b/src/RIGID/fix_rigid_nve.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nve.h b/src/RIGID/fix_rigid_nve.h index 61bdbaa229..b05df5b606 100644 --- a/src/RIGID/fix_rigid_nve.h +++ b/src/RIGID/fix_rigid_nve.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nve_small.cpp b/src/RIGID/fix_rigid_nve_small.cpp index 536305d32b..67b4e5204e 100644 --- a/src/RIGID/fix_rigid_nve_small.cpp +++ b/src/RIGID/fix_rigid_nve_small.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nve_small.h b/src/RIGID/fix_rigid_nve_small.h index a1c3f9442a..3cc790befa 100644 --- a/src/RIGID/fix_rigid_nve_small.h +++ b/src/RIGID/fix_rigid_nve_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nvt.cpp b/src/RIGID/fix_rigid_nvt.cpp index 682da72ecc..6cc436734d 100644 --- a/src/RIGID/fix_rigid_nvt.cpp +++ b/src/RIGID/fix_rigid_nvt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nvt.h b/src/RIGID/fix_rigid_nvt.h index b4ad1ff188..5224fd56ae 100644 --- a/src/RIGID/fix_rigid_nvt.h +++ b/src/RIGID/fix_rigid_nvt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nvt_small.cpp b/src/RIGID/fix_rigid_nvt_small.cpp index 5cc37090a6..c3a7aed35f 100644 --- a/src/RIGID/fix_rigid_nvt_small.cpp +++ b/src/RIGID/fix_rigid_nvt_small.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nvt_small.h b/src/RIGID/fix_rigid_nvt_small.h index 864446e3e4..edb781884b 100644 --- a/src/RIGID/fix_rigid_nvt_small.h +++ b/src/RIGID/fix_rigid_nvt_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index def8759b26..9a35d2c73b 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index 10b713edb9..60a4dd1161 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index fc7e42237c..709327b1d6 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index e70db6eba1..c5563ea9b9 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/rigid_const.h b/src/RIGID/rigid_const.h index 459e0c3663..16f20d567e 100644 --- a/src/RIGID/rigid_const.h +++ b/src/RIGID/rigid_const.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp index d2eddba703..38bba33adf 100644 --- a/src/SHOCK/fix_append_atoms.cpp +++ b/src/SHOCK/fix_append_atoms.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index 5764e67a59..a8ba145b97 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp index c775da4420..e8430b6ab1 100644 --- a/src/SHOCK/fix_msst.cpp +++ b/src/SHOCK/fix_msst.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h index 2aee1c1847..76bfbf6d55 100644 --- a/src/SHOCK/fix_msst.h +++ b/src/SHOCK/fix_msst.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp index c477be8db8..ff1025c840 100644 --- a/src/SHOCK/fix_nphug.cpp +++ b/src/SHOCK/fix_nphug.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_nphug.h b/src/SHOCK/fix_nphug.h index 88c3096d51..57b4dabc9c 100644 --- a/src/SHOCK/fix_nphug.h +++ b/src/SHOCK/fix_nphug.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp index 07897e28bc..be2d51f2c4 100644 --- a/src/SHOCK/fix_wall_piston.cpp +++ b/src/SHOCK/fix_wall_piston.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_wall_piston.h b/src/SHOCK/fix_wall_piston.h index 91a9d301a3..5d2e02a21e 100644 --- a/src/SHOCK/fix_wall_piston.h +++ b/src/SHOCK/fix_wall_piston.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp index 49b812151c..3f5c1be3c0 100644 --- a/src/SNAP/compute_sna_atom.cpp +++ b/src/SNAP/compute_sna_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_sna_atom.h b/src/SNAP/compute_sna_atom.h index 7049655531..3bcf217b51 100644 --- a/src/SNAP/compute_sna_atom.h +++ b/src/SNAP/compute_sna_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp index 3f5794a071..6815e25c68 100644 --- a/src/SNAP/compute_snad_atom.cpp +++ b/src/SNAP/compute_snad_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snad_atom.h b/src/SNAP/compute_snad_atom.h index ce9fc8f09d..f175538d5f 100644 --- a/src/SNAP/compute_snad_atom.h +++ b/src/SNAP/compute_snad_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index d7accbd498..63deff9f8f 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snap.h b/src/SNAP/compute_snap.h index 23364d559f..131fafd68c 100644 --- a/src/SNAP/compute_snap.h +++ b/src/SNAP/compute_snap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp index d0d0ceb298..64f9faebe2 100644 --- a/src/SNAP/compute_snav_atom.cpp +++ b/src/SNAP/compute_snav_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snav_atom.h b/src/SNAP/compute_snav_atom.h index d4dfffafe1..0c3fce54bb 100644 --- a/src/SNAP/compute_snav_atom.h +++ b/src/SNAP/compute_snav_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 2f7909cf86..b8d8333902 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h index ed9cc7c2fe..0cc38ef9cb 100644 --- a/src/SNAP/pair_snap.h +++ b/src/SNAP/pair_snap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp index 89986f5114..8a7ffa9f45 100644 --- a/src/SNAP/sna.cpp +++ b/src/SNAP/sna.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h index 5bab5e74fb..bd2249a101 100644 --- a/src/SNAP/sna.h +++ b/src/SNAP/sna.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 209b0c3517..645f86dde2 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index cc2b297f02..ff995d2f13 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index e1a0211371..cebc0d9573 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index f3e6e32d75..766cfa4ccd 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index ce649cc9af..7d9af83d12 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 9aed228ef8..c9608748d9 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp index 75e9ccceba..de50cac764 100644 --- a/src/SPIN/fix_neb_spin.cpp +++ b/src/SPIN/fix_neb_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_neb_spin.h b/src/SPIN/fix_neb_spin.h index 58db1c60ca..5ddef9c791 100644 --- a/src/SPIN/fix_neb_spin.h +++ b/src/SPIN/fix_neb_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index c13c47d079..e6929d2d72 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index e4f7e40475..718eb3a733 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 7db81ee7b8..44cb6e1071 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 3ce286bb78..dafc729337 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp index b9eb5b366d..73acb45920 100644 --- a/src/SPIN/fix_setforce_spin.cpp +++ b/src/SPIN/fix_setforce_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_setforce_spin.h b/src/SPIN/fix_setforce_spin.h index aae917e7d8..678a00da37 100644 --- a/src/SPIN/fix_setforce_spin.h +++ b/src/SPIN/fix_setforce_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 4b2c6c7f94..4f28db2296 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h index ed354d6cc9..929528defd 100644 --- a/src/SPIN/min_spin.h +++ b/src/SPIN/min_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp index bf749d13cf..9867f7aab5 100644 --- a/src/SPIN/min_spin_cg.cpp +++ b/src/SPIN/min_spin_cg.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin_cg.h b/src/SPIN/min_spin_cg.h index 572e64e6ca..b1ee51da85 100644 --- a/src/SPIN/min_spin_cg.h +++ b/src/SPIN/min_spin_cg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp index ae14e96775..de3b70f01f 100644 --- a/src/SPIN/min_spin_lbfgs.cpp +++ b/src/SPIN/min_spin_lbfgs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin_lbfgs.h b/src/SPIN/min_spin_lbfgs.h index 4ec3d36544..0bc81c2113 100644 --- a/src/SPIN/min_spin_lbfgs.h +++ b/src/SPIN/min_spin_lbfgs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 76dca1a486..a07a16350a 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/neb_spin.h b/src/SPIN/neb_spin.h index 55c794cd6b..8de68830d6 100644 --- a/src/SPIN/neb_spin.h +++ b/src/SPIN/neb_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 6c6a8bc508..9731a447a6 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index ae5fbff324..91262cdb5d 100644 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index 25651b6a73..06d896ed2f 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index 4586616bc5..860a5c5eb9 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 85d9532e13..2b1fd39a05 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index 1501d69faf..bdd02946af 100644 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 8f67bef389..23553a9d94 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index f75c25d072..0dd3d06fc5 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_exchange_biquadratic.cpp b/src/SPIN/pair_spin_exchange_biquadratic.cpp index 23260ba933..8bff5e1b1d 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.cpp +++ b/src/SPIN/pair_spin_exchange_biquadratic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_exchange_biquadratic.h b/src/SPIN/pair_spin_exchange_biquadratic.h index b3b595e4fc..ccfe874fff 100644 --- a/src/SPIN/pair_spin_exchange_biquadratic.h +++ b/src/SPIN/pair_spin_exchange_biquadratic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 105c8e7b6f..5ea66e7d7d 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index 3c266df313..08f60f5a02 100644 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index bd7631541f..78717777d4 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index e5e007b496..046171927e 100644 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index a6daed3cba..b1bd4a6fab 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h index 2bfb134e0b..e4dd557394 100644 --- a/src/SRD/fix_srd.h +++ b/src/SRD/fix_srd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SRD/fix_wall_srd.cpp b/src/SRD/fix_wall_srd.cpp index ac66a3089d..89b49f3b95 100644 --- a/src/SRD/fix_wall_srd.cpp +++ b/src/SRD/fix_wall_srd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SRD/fix_wall_srd.h b/src/SRD/fix_wall_srd.h index 9cd439048f..81c0064721 100644 --- a/src/SRD/fix_wall_srd.h +++ b/src/SRD/fix_wall_srd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/STUBS/mpi.cpp b/src/STUBS/mpi.cpp index 4262d2ec16..e5cd50629e 100644 --- a/src/STUBS/mpi.cpp +++ b/src/STUBS/mpi.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/dump_atom_adios.cpp b/src/USER-ADIOS/dump_atom_adios.cpp index b9dfd8010c..7265ef75f5 100644 --- a/src/USER-ADIOS/dump_atom_adios.cpp +++ b/src/USER-ADIOS/dump_atom_adios.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/dump_atom_adios.h b/src/USER-ADIOS/dump_atom_adios.h index 67fdbe942c..783abaf915 100644 --- a/src/USER-ADIOS/dump_atom_adios.h +++ b/src/USER-ADIOS/dump_atom_adios.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/dump_custom_adios.cpp b/src/USER-ADIOS/dump_custom_adios.cpp index 8b7023afb4..344c6ff6e9 100644 --- a/src/USER-ADIOS/dump_custom_adios.cpp +++ b/src/USER-ADIOS/dump_custom_adios.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/dump_custom_adios.h b/src/USER-ADIOS/dump_custom_adios.h index ddab775b64..ae327f0db5 100644 --- a/src/USER-ADIOS/dump_custom_adios.h +++ b/src/USER-ADIOS/dump_custom_adios.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/reader_adios.cpp b/src/USER-ADIOS/reader_adios.cpp index a2a987d54d..04c0fed9eb 100644 --- a/src/USER-ADIOS/reader_adios.cpp +++ b/src/USER-ADIOS/reader_adios.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/reader_adios.h b/src/USER-ADIOS/reader_adios.h index 0e7d08048e..1d8f2a3773 100644 --- a/src/USER-ADIOS/reader_adios.h +++ b/src/USER-ADIOS/reader_adios.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ATC/fix_atc.cpp b/src/USER-ATC/fix_atc.cpp index 9598b4e5ef..b4f5b1eade 100644 --- a/src/USER-ATC/fix_atc.cpp +++ b/src/USER-ATC/fix_atc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ATC/fix_atc.h b/src/USER-ATC/fix_atc.h index c24dd43311..1b34604aa2 100644 --- a/src/USER-ATC/fix_atc.h +++ b/src/USER-ATC/fix_atc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index cff7b4786b..c339e8343f 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/atom_vec_wavepacket.h b/src/USER-AWPMD/atom_vec_wavepacket.h index d79d0db011..310180b1b4 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.h +++ b/src/USER-AWPMD/atom_vec_wavepacket.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/fix_nve_awpmd.cpp b/src/USER-AWPMD/fix_nve_awpmd.cpp index 2a0ab09bf5..812b573826 100644 --- a/src/USER-AWPMD/fix_nve_awpmd.cpp +++ b/src/USER-AWPMD/fix_nve_awpmd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/fix_nve_awpmd.h b/src/USER-AWPMD/fix_nve_awpmd.h index 64a16b4a8e..700483ef6e 100644 --- a/src/USER-AWPMD/fix_nve_awpmd.h +++ b/src/USER-AWPMD/fix_nve_awpmd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp index 6730acdb9d..aa740a15ed 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.cpp +++ b/src/USER-AWPMD/pair_awpmd_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/pair_awpmd_cut.h b/src/USER-AWPMD/pair_awpmd_cut.h index 9ab5004658..9fb906bfd0 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.h +++ b/src/USER-AWPMD/pair_awpmd_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp index 3b2f19f7db..b62d7cd1bf 100644 --- a/src/USER-BOCS/compute_pressure_bocs.cpp +++ b/src/USER-BOCS/compute_pressure_bocs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BOCS/compute_pressure_bocs.h b/src/USER-BOCS/compute_pressure_bocs.h index deebb6d6e9..d5d4b1a7b9 100644 --- a/src/USER-BOCS/compute_pressure_bocs.h +++ b/src/USER-BOCS/compute_pressure_bocs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp index 20e889c517..4f773e7c65 100644 --- a/src/USER-BOCS/fix_bocs.cpp +++ b/src/USER-BOCS/fix_bocs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BOCS/fix_bocs.h b/src/USER-BOCS/fix_bocs.h index 8d885652e9..fd1e09115d 100644 --- a/src/USER-BOCS/fix_bocs.h +++ b/src/USER-BOCS/fix_bocs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BROWNIAN/fix_brownian.cpp b/src/USER-BROWNIAN/fix_brownian.cpp index 92a969661b..fc6b434080 100644 --- a/src/USER-BROWNIAN/fix_brownian.cpp +++ b/src/USER-BROWNIAN/fix_brownian.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BROWNIAN/fix_brownian.h b/src/USER-BROWNIAN/fix_brownian.h index 7c0d8bb3ff..5847c1e8dc 100644 --- a/src/USER-BROWNIAN/fix_brownian.h +++ b/src/USER-BROWNIAN/fix_brownian.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BROWNIAN/fix_brownian_asphere.cpp b/src/USER-BROWNIAN/fix_brownian_asphere.cpp index 7805179f9a..ef0c246508 100644 --- a/src/USER-BROWNIAN/fix_brownian_asphere.cpp +++ b/src/USER-BROWNIAN/fix_brownian_asphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BROWNIAN/fix_brownian_asphere.h b/src/USER-BROWNIAN/fix_brownian_asphere.h index 6558ad9f69..b40f797dd3 100644 --- a/src/USER-BROWNIAN/fix_brownian_asphere.h +++ b/src/USER-BROWNIAN/fix_brownian_asphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BROWNIAN/fix_brownian_base.cpp b/src/USER-BROWNIAN/fix_brownian_base.cpp index 2e6a3dff46..fd5d1f5df7 100644 --- a/src/USER-BROWNIAN/fix_brownian_base.cpp +++ b/src/USER-BROWNIAN/fix_brownian_base.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BROWNIAN/fix_brownian_base.h b/src/USER-BROWNIAN/fix_brownian_base.h index 5d3b7fe69b..c13fc71a84 100644 --- a/src/USER-BROWNIAN/fix_brownian_base.h +++ b/src/USER-BROWNIAN/fix_brownian_base.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BROWNIAN/fix_brownian_sphere.cpp b/src/USER-BROWNIAN/fix_brownian_sphere.cpp index 00893d77e7..4621be595f 100644 --- a/src/USER-BROWNIAN/fix_brownian_sphere.cpp +++ b/src/USER-BROWNIAN/fix_brownian_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BROWNIAN/fix_brownian_sphere.h b/src/USER-BROWNIAN/fix_brownian_sphere.h index 91a58b1532..73befb07f5 100644 --- a/src/USER-BROWNIAN/fix_brownian_sphere.h +++ b/src/USER-BROWNIAN/fix_brownian_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BROWNIAN/fix_propel_self.cpp b/src/USER-BROWNIAN/fix_propel_self.cpp index a37b3d7b89..f2ff366be4 100644 --- a/src/USER-BROWNIAN/fix_propel_self.cpp +++ b/src/USER-BROWNIAN/fix_propel_self.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BROWNIAN/fix_propel_self.h b/src/USER-BROWNIAN/fix_propel_self.h index 9a23c33ff0..7932e8af99 100644 --- a/src/USER-BROWNIAN/fix_propel_self.h +++ b/src/USER-BROWNIAN/fix_propel_self.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxdna2_fene.cpp b/src/USER-CGDNA/bond_oxdna2_fene.cpp index 8778a170b1..0fad5bfaae 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna2_fene.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxdna2_fene.h b/src/USER-CGDNA/bond_oxdna2_fene.h index d8a34b0756..98a74e3551 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.h +++ b/src/USER-CGDNA/bond_oxdna2_fene.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index 37d5f8ef8c..483e54e809 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxdna_fene.h b/src/USER-CGDNA/bond_oxdna_fene.h index b9145b34c8..d0151da4af 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.h +++ b/src/USER-CGDNA/bond_oxdna_fene.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxrna2_fene.cpp b/src/USER-CGDNA/bond_oxrna2_fene.cpp index dd50168ad7..71c5d9edf3 100644 --- a/src/USER-CGDNA/bond_oxrna2_fene.cpp +++ b/src/USER-CGDNA/bond_oxrna2_fene.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxrna2_fene.h b/src/USER-CGDNA/bond_oxrna2_fene.h index 349f0dee0a..901daf2eb0 100644 --- a/src/USER-CGDNA/bond_oxrna2_fene.h +++ b/src/USER-CGDNA/bond_oxrna2_fene.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/fix_nve_dot.cpp b/src/USER-CGDNA/fix_nve_dot.cpp index e1c97af80e..53b13cdbf1 100644 --- a/src/USER-CGDNA/fix_nve_dot.cpp +++ b/src/USER-CGDNA/fix_nve_dot.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/fix_nve_dot.h b/src/USER-CGDNA/fix_nve_dot.h index 080ed215c8..1f02536f51 100644 --- a/src/USER-CGDNA/fix_nve_dot.h +++ b/src/USER-CGDNA/fix_nve_dot.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp index ed9d127829..54c1d1b545 100644 --- a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp +++ b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.h b/src/USER-CGDNA/fix_nve_dotc_langevin.h index 7e1fc1c206..018db64c13 100644 --- a/src/USER-CGDNA/fix_nve_dotc_langevin.h +++ b/src/USER-CGDNA/fix_nve_dotc_langevin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/mf_oxdna.h b/src/USER-CGDNA/mf_oxdna.h index 0d502d0876..0dcd236773 100644 --- a/src/USER-CGDNA/mf_oxdna.h +++ b/src/USER-CGDNA/mf_oxdna.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp index d5353f31e4..e8ab197be1 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.h b/src/USER-CGDNA/pair_oxdna2_coaxstk.h index 0d53a10076..2a323be579 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp index 0dcf7c3e30..1a587e82e1 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_dh.h b/src/USER-CGDNA/pair_oxdna2_dh.h index 7fb6506453..925b53e322 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.h +++ b/src/USER-CGDNA/pair_oxdna2_dh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_excv.cpp b/src/USER-CGDNA/pair_oxdna2_excv.cpp index 3392efb3d8..2197fceb76 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna2_excv.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_excv.h b/src/USER-CGDNA/pair_oxdna2_excv.h index affc0072dd..e5fc3a3a26 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.h +++ b/src/USER-CGDNA/pair_oxdna2_excv.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp index 81696b0d86..2715b7c5e2 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.h b/src/USER-CGDNA/pair_oxdna_coaxstk.h index c98a61dc16..5771bbe592 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp index b0c2a9c180..d41976e86c 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna_excv.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h index 966e2526a6..c3ad6cf37a 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.h +++ b/src/USER-CGDNA/pair_oxdna_excv.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index ed0f70ba98..4bf0bc9c56 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_hbond.h b/src/USER-CGDNA/pair_oxdna_hbond.h index cdc0aaef1f..fdc8e9823b 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.h +++ b/src/USER-CGDNA/pair_oxdna_hbond.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp index 50d1051699..25521fd1e0 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.cpp +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h index f76985d426..3d6c22d909 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.h +++ b/src/USER-CGDNA/pair_oxdna_stk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp index eacf571151..447483e413 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_xstk.h b/src/USER-CGDNA/pair_oxdna_xstk.h index ecf4a337d6..30089f53fb 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.h +++ b/src/USER-CGDNA/pair_oxdna_xstk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_dh.cpp b/src/USER-CGDNA/pair_oxrna2_dh.cpp index 0db315dae2..9ebbabbd1a 100644 --- a/src/USER-CGDNA/pair_oxrna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxrna2_dh.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_dh.h b/src/USER-CGDNA/pair_oxrna2_dh.h index 1a55f40b27..1b66cd82ca 100644 --- a/src/USER-CGDNA/pair_oxrna2_dh.h +++ b/src/USER-CGDNA/pair_oxrna2_dh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_excv.cpp b/src/USER-CGDNA/pair_oxrna2_excv.cpp index 07f3c5e45a..0e0535f0a0 100644 --- a/src/USER-CGDNA/pair_oxrna2_excv.cpp +++ b/src/USER-CGDNA/pair_oxrna2_excv.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_excv.h b/src/USER-CGDNA/pair_oxrna2_excv.h index 5d12db870f..90537f865e 100644 --- a/src/USER-CGDNA/pair_oxrna2_excv.h +++ b/src/USER-CGDNA/pair_oxrna2_excv.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.cpp b/src/USER-CGDNA/pair_oxrna2_hbond.cpp index 702aff6334..31f50816aa 100644 --- a/src/USER-CGDNA/pair_oxrna2_hbond.cpp +++ b/src/USER-CGDNA/pair_oxrna2_hbond.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.h b/src/USER-CGDNA/pair_oxrna2_hbond.h index ef5ebda239..ed96bda744 100644 --- a/src/USER-CGDNA/pair_oxrna2_hbond.h +++ b/src/USER-CGDNA/pair_oxrna2_hbond.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_stk.cpp b/src/USER-CGDNA/pair_oxrna2_stk.cpp index 1173b886a4..8353a22463 100644 --- a/src/USER-CGDNA/pair_oxrna2_stk.cpp +++ b/src/USER-CGDNA/pair_oxrna2_stk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_stk.h b/src/USER-CGDNA/pair_oxrna2_stk.h index 0fe1b49353..7648dd207d 100644 --- a/src/USER-CGDNA/pair_oxrna2_stk.h +++ b/src/USER-CGDNA/pair_oxrna2_stk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.cpp b/src/USER-CGDNA/pair_oxrna2_xstk.cpp index 4990e0793b..8b44a9bde1 100644 --- a/src/USER-CGDNA/pair_oxrna2_xstk.cpp +++ b/src/USER-CGDNA/pair_oxrna2_xstk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.h b/src/USER-CGDNA/pair_oxrna2_xstk.h index d9b3d9a3cb..187d0b67ae 100644 --- a/src/USER-CGDNA/pair_oxrna2_xstk.h +++ b/src/USER-CGDNA/pair_oxrna2_xstk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/angle_sdk.cpp b/src/USER-CGSDK/angle_sdk.cpp index 9497dba498..5e649d7846 100644 --- a/src/USER-CGSDK/angle_sdk.cpp +++ b/src/USER-CGSDK/angle_sdk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/angle_sdk.h b/src/USER-CGSDK/angle_sdk.h index 28140d8022..880f086be4 100644 --- a/src/USER-CGSDK/angle_sdk.h +++ b/src/USER-CGSDK/angle_sdk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/lj_sdk_common.h b/src/USER-CGSDK/lj_sdk_common.h index 3036e6610a..1157b89521 100644 --- a/src/USER-CGSDK/lj_sdk_common.h +++ b/src/USER-CGSDK/lj_sdk_common.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk.cpp b/src/USER-CGSDK/pair_lj_sdk.cpp index d6639dec8f..597c1d59c4 100644 --- a/src/USER-CGSDK/pair_lj_sdk.cpp +++ b/src/USER-CGSDK/pair_lj_sdk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk.h b/src/USER-CGSDK/pair_lj_sdk.h index 10443c4db3..fd6a9f7595 100644 --- a/src/USER-CGSDK/pair_lj_sdk.h +++ b/src/USER-CGSDK/pair_lj_sdk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp index ea1cc08438..0fd0d2d30a 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp +++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.h b/src/USER-CGSDK/pair_lj_sdk_coul_long.h index 6900d13b5d..ea5986284b 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_long.h +++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp index c1af01d271..b05f4043fb 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp +++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.h b/src/USER-CGSDK/pair_lj_sdk_coul_msm.h index 6670c69ec4..0b4031aa81 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.h +++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp index d0d2146190..f4f6974c70 100644 --- a/src/USER-COLVARS/fix_colvars.cpp +++ b/src/USER-COLVARS/fix_colvars.cpp @@ -10,7 +10,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h index d77fcd847e..d382dcf1f7 100644 --- a/src/USER-COLVARS/fix_colvars.h +++ b/src/USER-COLVARS/fix_colvars.h @@ -9,7 +9,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/group_ndx.cpp b/src/USER-COLVARS/group_ndx.cpp index 30b3ce54e1..a45c0c1bf0 100644 --- a/src/USER-COLVARS/group_ndx.cpp +++ b/src/USER-COLVARS/group_ndx.cpp @@ -3,7 +3,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/group_ndx.h b/src/USER-COLVARS/group_ndx.h index 4d3f760b00..4c1e7e93e5 100644 --- a/src/USER-COLVARS/group_ndx.h +++ b/src/USER-COLVARS/group_ndx.h @@ -2,7 +2,7 @@ /* ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/ndx_group.cpp b/src/USER-COLVARS/ndx_group.cpp index 138b9c40c7..be54c5dca9 100644 --- a/src/USER-COLVARS/ndx_group.cpp +++ b/src/USER-COLVARS/ndx_group.cpp @@ -3,7 +3,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/ndx_group.h b/src/USER-COLVARS/ndx_group.h index 41baff656f..85831accaf 100644 --- a/src/USER-COLVARS/ndx_group.h +++ b/src/USER-COLVARS/ndx_group.h @@ -2,7 +2,7 @@ /* ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_saed.cpp b/src/USER-DIFFRACTION/compute_saed.cpp index fb91dad703..3702751688 100644 --- a/src/USER-DIFFRACTION/compute_saed.cpp +++ b/src/USER-DIFFRACTION/compute_saed.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_saed.h b/src/USER-DIFFRACTION/compute_saed.h index 62c67b842d..371e5c9c7f 100644 --- a/src/USER-DIFFRACTION/compute_saed.h +++ b/src/USER-DIFFRACTION/compute_saed.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_saed_consts.h b/src/USER-DIFFRACTION/compute_saed_consts.h index 0762a36f92..d7045718b5 100644 --- a/src/USER-DIFFRACTION/compute_saed_consts.h +++ b/src/USER-DIFFRACTION/compute_saed_consts.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_xrd.cpp b/src/USER-DIFFRACTION/compute_xrd.cpp index de54ee4276..a0a049e9d7 100644 --- a/src/USER-DIFFRACTION/compute_xrd.cpp +++ b/src/USER-DIFFRACTION/compute_xrd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_xrd.h b/src/USER-DIFFRACTION/compute_xrd.h index 636ad58028..4254e50bf9 100644 --- a/src/USER-DIFFRACTION/compute_xrd.h +++ b/src/USER-DIFFRACTION/compute_xrd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_xrd_consts.h b/src/USER-DIFFRACTION/compute_xrd_consts.h index b969600d26..d033e5a662 100644 --- a/src/USER-DIFFRACTION/compute_xrd_consts.h +++ b/src/USER-DIFFRACTION/compute_xrd_consts.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.cpp b/src/USER-DIFFRACTION/fix_saed_vtk.cpp index 13286c7aff..2e7d0897a6 100644 --- a/src/USER-DIFFRACTION/fix_saed_vtk.cpp +++ b/src/USER-DIFFRACTION/fix_saed_vtk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.h b/src/USER-DIFFRACTION/fix_saed_vtk.h index 8ae7abb392..07aebce63d 100644 --- a/src/USER-DIFFRACTION/fix_saed_vtk.h +++ b/src/USER-DIFFRACTION/fix_saed_vtk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp index 73c724c022..461b1d2246 100644 --- a/src/USER-DPD/atom_vec_dpd.cpp +++ b/src/USER-DPD/atom_vec_dpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/atom_vec_dpd.h b/src/USER-DPD/atom_vec_dpd.h index 1fa08f6240..3a4e4ecec1 100644 --- a/src/USER-DPD/atom_vec_dpd.h +++ b/src/USER-DPD/atom_vec_dpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/compute_dpd.cpp b/src/USER-DPD/compute_dpd.cpp index 991b57de07..f6848b9834 100644 --- a/src/USER-DPD/compute_dpd.cpp +++ b/src/USER-DPD/compute_dpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/compute_dpd.h b/src/USER-DPD/compute_dpd.h index 39c28a3040..e010ad8288 100644 --- a/src/USER-DPD/compute_dpd.h +++ b/src/USER-DPD/compute_dpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/compute_dpd_atom.cpp b/src/USER-DPD/compute_dpd_atom.cpp index bce6ddaa00..f881612447 100644 --- a/src/USER-DPD/compute_dpd_atom.cpp +++ b/src/USER-DPD/compute_dpd_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/compute_dpd_atom.h b/src/USER-DPD/compute_dpd_atom.h index 6f974d0ddb..7525e1cfab 100644 --- a/src/USER-DPD/compute_dpd_atom.h +++ b/src/USER-DPD/compute_dpd_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_dpd_energy.cpp b/src/USER-DPD/fix_dpd_energy.cpp index dce5a18bd2..f980e41157 100644 --- a/src/USER-DPD/fix_dpd_energy.cpp +++ b/src/USER-DPD/fix_dpd_energy.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_dpd_energy.h b/src/USER-DPD/fix_dpd_energy.h index af0986f578..7a463f64a0 100644 --- a/src/USER-DPD/fix_dpd_energy.h +++ b/src/USER-DPD/fix_dpd_energy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_cv.cpp b/src/USER-DPD/fix_eos_cv.cpp index 11fe54a95a..396a8b3e32 100644 --- a/src/USER-DPD/fix_eos_cv.cpp +++ b/src/USER-DPD/fix_eos_cv.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_cv.h b/src/USER-DPD/fix_eos_cv.h index 770b0f90a2..129984b390 100644 --- a/src/USER-DPD/fix_eos_cv.h +++ b/src/USER-DPD/fix_eos_cv.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_table.cpp b/src/USER-DPD/fix_eos_table.cpp index 34ff7d038d..c9c23b51f8 100644 --- a/src/USER-DPD/fix_eos_table.cpp +++ b/src/USER-DPD/fix_eos_table.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_table.h b/src/USER-DPD/fix_eos_table.h index 1cbb32bc88..4aad90402a 100644 --- a/src/USER-DPD/fix_eos_table.h +++ b/src/USER-DPD/fix_eos_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index bef88a5d9d..7df5a3d7ce 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_table_rx.h b/src/USER-DPD/fix_eos_table_rx.h index 57cd87954b..a2c4d7860e 100644 --- a/src/USER-DPD/fix_eos_table_rx.h +++ b/src/USER-DPD/fix_eos_table_rx.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 07cbbbc3eb..52dcaaf2d5 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_rx.h b/src/USER-DPD/fix_rx.h index 5712e82208..debf4d911e 100644 --- a/src/USER-DPD/fix_rx.h +++ b/src/USER-DPD/fix_rx.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index e5d7314831..0881edd468 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_shardlow.h b/src/USER-DPD/fix_shardlow.h index 972ac65f3d..c95b90d964 100644 --- a/src/USER-DPD/fix_shardlow.h +++ b/src/USER-DPD/fix_shardlow.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 6852e2aeb5..993a41b356 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 9873880328..c09ef7b692 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 5a6bdf6e11..1dfeaac6bb 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.h b/src/USER-DPD/npair_half_bin_newton_ssa.h index 4706d6ea25..52f3bb5142 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.h +++ b/src/USER-DPD/npair_half_bin_newton_ssa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nstencil_half_bin_2d_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_ssa.cpp index b12ea784b1..810802e43d 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_ssa.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nstencil_half_bin_2d_ssa.h b/src/USER-DPD/nstencil_half_bin_2d_ssa.h index 706675f01a..252a59d806 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_2d_ssa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nstencil_half_bin_3d_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_ssa.cpp index 8c17d55b90..9530ea44c6 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_ssa.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nstencil_half_bin_3d_ssa.h b/src/USER-DPD/nstencil_half_bin_3d_ssa.h index ee5d71c7b6..97c1b891ae 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_3d_ssa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h index eaf581a6d8..6cb0868c19 100644 --- a/src/USER-DPD/nstencil_ssa.h +++ b/src/USER-DPD/nstencil_ssa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index cc01f845f3..1205ddc94c 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_dpd_fdt.h b/src/USER-DPD/pair_dpd_fdt.h index aafdbae5d9..d721b056db 100644 --- a/src/USER-DPD/pair_dpd_fdt.h +++ b/src/USER-DPD/pair_dpd_fdt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 1a5366c285..9d506ebb84 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index e87c9c204e..28fdc06de6 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 2209571c5e..f5adfac7a1 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index 5c1ec5c5c5..719d8776b0 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_multi_lucy.cpp b/src/USER-DPD/pair_multi_lucy.cpp index f163f80bbc..9f5e494991 100644 --- a/src/USER-DPD/pair_multi_lucy.cpp +++ b/src/USER-DPD/pair_multi_lucy.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_multi_lucy.h b/src/USER-DPD/pair_multi_lucy.h index fe244a793c..7de798e9d3 100644 --- a/src/USER-DPD/pair_multi_lucy.h +++ b/src/USER-DPD/pair_multi_lucy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index eb090cc035..4c7cfe65e5 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index 3fe442ab91..a0d4caadf5 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index 0ea4d6640d..d47b8a7173 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index cde41bf9a2..49bf7811a3 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/random_external_state.h b/src/USER-DPD/random_external_state.h index 037b616461..503118f0bf 100644 --- a/src/USER-DPD/random_external_state.h +++ b/src/USER-DPD/random_external_state.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/compute_temp_drude.cpp b/src/USER-DRUDE/compute_temp_drude.cpp index a44adadc85..940a7e5328 100644 --- a/src/USER-DRUDE/compute_temp_drude.cpp +++ b/src/USER-DRUDE/compute_temp_drude.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/compute_temp_drude.h b/src/USER-DRUDE/compute_temp_drude.h index c88683f93d..cef5d8664e 100644 --- a/src/USER-DRUDE/compute_temp_drude.h +++ b/src/USER-DRUDE/compute_temp_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_drude.cpp b/src/USER-DRUDE/fix_drude.cpp index 4ec23b712b..1856b5455c 100644 --- a/src/USER-DRUDE/fix_drude.cpp +++ b/src/USER-DRUDE/fix_drude.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_drude.h b/src/USER-DRUDE/fix_drude.h index afc311baf2..b563de485d 100644 --- a/src/USER-DRUDE/fix_drude.h +++ b/src/USER-DRUDE/fix_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_drude_transform.cpp b/src/USER-DRUDE/fix_drude_transform.cpp index acd6f5329a..ed42d2b548 100644 --- a/src/USER-DRUDE/fix_drude_transform.cpp +++ b/src/USER-DRUDE/fix_drude_transform.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_drude_transform.h b/src/USER-DRUDE/fix_drude_transform.h index fa7566ff2b..7ee85d2b42 100644 --- a/src/USER-DRUDE/fix_drude_transform.h +++ b/src/USER-DRUDE/fix_drude_transform.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_langevin_drude.cpp b/src/USER-DRUDE/fix_langevin_drude.cpp index 189483b434..205b36ce51 100644 --- a/src/USER-DRUDE/fix_langevin_drude.cpp +++ b/src/USER-DRUDE/fix_langevin_drude.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_langevin_drude.h b/src/USER-DRUDE/fix_langevin_drude.h index 7f30b3f35b..939de2db48 100644 --- a/src/USER-DRUDE/fix_langevin_drude.h +++ b/src/USER-DRUDE/fix_langevin_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_tgnh_drude.cpp b/src/USER-DRUDE/fix_tgnh_drude.cpp index 556c58e7ac..9f9bcada78 100644 --- a/src/USER-DRUDE/fix_tgnh_drude.cpp +++ b/src/USER-DRUDE/fix_tgnh_drude.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_tgnh_drude.h b/src/USER-DRUDE/fix_tgnh_drude.h index 1f5579fd79..3549317655 100644 --- a/src/USER-DRUDE/fix_tgnh_drude.h +++ b/src/USER-DRUDE/fix_tgnh_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_tgnpt_drude.cpp b/src/USER-DRUDE/fix_tgnpt_drude.cpp index 848c3c5a03..f9df2ed93b 100644 --- a/src/USER-DRUDE/fix_tgnpt_drude.cpp +++ b/src/USER-DRUDE/fix_tgnpt_drude.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_tgnpt_drude.h b/src/USER-DRUDE/fix_tgnpt_drude.h index fd200156b0..1fe30705eb 100644 --- a/src/USER-DRUDE/fix_tgnpt_drude.h +++ b/src/USER-DRUDE/fix_tgnpt_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_tgnvt_drude.cpp b/src/USER-DRUDE/fix_tgnvt_drude.cpp index 1343987b41..ac4f8d4845 100644 --- a/src/USER-DRUDE/fix_tgnvt_drude.cpp +++ b/src/USER-DRUDE/fix_tgnvt_drude.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_tgnvt_drude.h b/src/USER-DRUDE/fix_tgnvt_drude.h index f5958fadc4..9c06df66a8 100644 --- a/src/USER-DRUDE/fix_tgnvt_drude.h +++ b/src/USER-DRUDE/fix_tgnvt_drude.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_coul_tt.cpp b/src/USER-DRUDE/pair_coul_tt.cpp index 286e16ad4a..c3e97b49da 100644 --- a/src/USER-DRUDE/pair_coul_tt.cpp +++ b/src/USER-DRUDE/pair_coul_tt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_coul_tt.h b/src/USER-DRUDE/pair_coul_tt.h index c4890ef542..cb7139a720 100644 --- a/src/USER-DRUDE/pair_coul_tt.h +++ b/src/USER-DRUDE/pair_coul_tt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp index 7989598040..3cf085a723 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.h b/src/USER-DRUDE/pair_lj_cut_thole_long.h index dcd4a77223..eb26966d72 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.h +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp index f11a1bea36..97a3f48343 100644 --- a/src/USER-DRUDE/pair_thole.cpp +++ b/src/USER-DRUDE/pair_thole.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_thole.h b/src/USER-DRUDE/pair_thole.h index 253c92e7aa..15dd1737be 100644 --- a/src/USER-DRUDE/pair_thole.h +++ b/src/USER-DRUDE/pair_thole.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp index 82153e7b4d..87bec2ce9f 100644 --- a/src/USER-EFF/atom_vec_electron.cpp +++ b/src/USER-EFF/atom_vec_electron.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/atom_vec_electron.h b/src/USER-EFF/atom_vec_electron.h index 2d731e82e2..50883e0764 100644 --- a/src/USER-EFF/atom_vec_electron.h +++ b/src/USER-EFF/atom_vec_electron.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_ke_atom_eff.cpp b/src/USER-EFF/compute_ke_atom_eff.cpp index 1b91578546..cb6e489fc1 100644 --- a/src/USER-EFF/compute_ke_atom_eff.cpp +++ b/src/USER-EFF/compute_ke_atom_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_ke_atom_eff.h b/src/USER-EFF/compute_ke_atom_eff.h index 1425b8cade..160b8ac96e 100644 --- a/src/USER-EFF/compute_ke_atom_eff.h +++ b/src/USER-EFF/compute_ke_atom_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_ke_eff.cpp b/src/USER-EFF/compute_ke_eff.cpp index aef5554325..621b186887 100644 --- a/src/USER-EFF/compute_ke_eff.cpp +++ b/src/USER-EFF/compute_ke_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_ke_eff.h b/src/USER-EFF/compute_ke_eff.h index 7d2c2b0c2a..7e8063ba18 100644 --- a/src/USER-EFF/compute_ke_eff.h +++ b/src/USER-EFF/compute_ke_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp index c8b65c86c9..6476c78039 100644 --- a/src/USER-EFF/compute_temp_deform_eff.cpp +++ b/src/USER-EFF/compute_temp_deform_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_deform_eff.h b/src/USER-EFF/compute_temp_deform_eff.h index b591057352..1bd6768847 100644 --- a/src/USER-EFF/compute_temp_deform_eff.h +++ b/src/USER-EFF/compute_temp_deform_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp index b12cec8688..6ce6d5f671 100644 --- a/src/USER-EFF/compute_temp_eff.cpp +++ b/src/USER-EFF/compute_temp_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_eff.h b/src/USER-EFF/compute_temp_eff.h index a5e72ab97d..112b51d9d7 100644 --- a/src/USER-EFF/compute_temp_eff.h +++ b/src/USER-EFF/compute_temp_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp index 8c0c544028..3b5147b900 100644 --- a/src/USER-EFF/compute_temp_region_eff.cpp +++ b/src/USER-EFF/compute_temp_region_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_region_eff.h b/src/USER-EFF/compute_temp_region_eff.h index d5d39393a0..8ab10dd39a 100644 --- a/src/USER-EFF/compute_temp_region_eff.h +++ b/src/USER-EFF/compute_temp_region_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_langevin_eff.cpp b/src/USER-EFF/fix_langevin_eff.cpp index d5a80b13fd..e288e8732d 100644 --- a/src/USER-EFF/fix_langevin_eff.cpp +++ b/src/USER-EFF/fix_langevin_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_langevin_eff.h b/src/USER-EFF/fix_langevin_eff.h index c24d1cd81c..3176fdf9c1 100644 --- a/src/USER-EFF/fix_langevin_eff.h +++ b/src/USER-EFF/fix_langevin_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nh_eff.cpp b/src/USER-EFF/fix_nh_eff.cpp index 7509114778..fb1ab1ecca 100644 --- a/src/USER-EFF/fix_nh_eff.cpp +++ b/src/USER-EFF/fix_nh_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nh_eff.h b/src/USER-EFF/fix_nh_eff.h index ba90ba0159..32a96efd96 100644 --- a/src/USER-EFF/fix_nh_eff.h +++ b/src/USER-EFF/fix_nh_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nph_eff.cpp b/src/USER-EFF/fix_nph_eff.cpp index d4c2615a4a..9e82a50535 100644 --- a/src/USER-EFF/fix_nph_eff.cpp +++ b/src/USER-EFF/fix_nph_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nph_eff.h b/src/USER-EFF/fix_nph_eff.h index 8b07a1f23d..7fdbe38d5a 100644 --- a/src/USER-EFF/fix_nph_eff.h +++ b/src/USER-EFF/fix_nph_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_npt_eff.cpp b/src/USER-EFF/fix_npt_eff.cpp index 72e5cb3788..e304bedd33 100644 --- a/src/USER-EFF/fix_npt_eff.cpp +++ b/src/USER-EFF/fix_npt_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_npt_eff.h b/src/USER-EFF/fix_npt_eff.h index b44521b0c4..060b24b38a 100644 --- a/src/USER-EFF/fix_npt_eff.h +++ b/src/USER-EFF/fix_npt_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp index c9f26462bf..ed640990ca 100644 --- a/src/USER-EFF/fix_nve_eff.cpp +++ b/src/USER-EFF/fix_nve_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nve_eff.h b/src/USER-EFF/fix_nve_eff.h index 2a27ea4ac5..cab149ee36 100644 --- a/src/USER-EFF/fix_nve_eff.h +++ b/src/USER-EFF/fix_nve_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nvt_eff.cpp b/src/USER-EFF/fix_nvt_eff.cpp index e52c8fd1c2..05448c6697 100644 --- a/src/USER-EFF/fix_nvt_eff.cpp +++ b/src/USER-EFF/fix_nvt_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nvt_eff.h b/src/USER-EFF/fix_nvt_eff.h index 50999fb7a8..96e4cab6eb 100644 --- a/src/USER-EFF/fix_nvt_eff.h +++ b/src/USER-EFF/fix_nvt_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp index 5042cb6a93..8e3f7cd72d 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.cpp +++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nvt_sllod_eff.h b/src/USER-EFF/fix_nvt_sllod_eff.h index b7cb6d5c42..8ac3357627 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.h +++ b/src/USER-EFF/fix_nvt_sllod_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_temp_rescale_eff.cpp b/src/USER-EFF/fix_temp_rescale_eff.cpp index 536d18bfe9..579d8901c6 100644 --- a/src/USER-EFF/fix_temp_rescale_eff.cpp +++ b/src/USER-EFF/fix_temp_rescale_eff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_temp_rescale_eff.h b/src/USER-EFF/fix_temp_rescale_eff.h index 22282fbaee..d4e29d1c8c 100644 --- a/src/USER-EFF/fix_temp_rescale_eff.h +++ b/src/USER-EFF/fix_temp_rescale_eff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp index 3e5eb041e7..af781b1404 100644 --- a/src/USER-EFF/pair_eff_cut.cpp +++ b/src/USER-EFF/pair_eff_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/pair_eff_cut.h b/src/USER-EFF/pair_eff_cut.h index c3cd07bab4..0e086e62d6 100644 --- a/src/USER-EFF/pair_eff_cut.h +++ b/src/USER-EFF/pair_eff_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/pair_eff_inline.h b/src/USER-EFF/pair_eff_inline.h index 2b0198a56b..a6249bc4b6 100644 --- a/src/USER-EFF/pair_eff_inline.h +++ b/src/USER-EFF/pair_eff_inline.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp index cae6a919c0..683fbe114a 100644 --- a/src/USER-FEP/compute_fep.cpp +++ b/src/USER-FEP/compute_fep.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/compute_fep.h b/src/USER-FEP/compute_fep.h index ce38ea84bc..d7f17abaf0 100644 --- a/src/USER-FEP/compute_fep.h +++ b/src/USER-FEP/compute_fep.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp index b16c03578a..b5aad03887 100644 --- a/src/USER-FEP/fix_adapt_fep.cpp +++ b/src/USER-FEP/fix_adapt_fep.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/fix_adapt_fep.h b/src/USER-FEP/fix_adapt_fep.h index 0c20c83047..2aadf373b5 100644 --- a/src/USER-FEP/fix_adapt_fep.h +++ b/src/USER-FEP/fix_adapt_fep.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp index ea74a2ffa5..877ca64cae 100644 --- a/src/USER-FEP/pair_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_coul_cut_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_coul_cut_soft.h b/src/USER-FEP/pair_coul_cut_soft.h index 3e5388c604..92f1fc6efc 100644 --- a/src/USER-FEP/pair_coul_cut_soft.h +++ b/src/USER-FEP/pair_coul_cut_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_coul_long_soft.cpp b/src/USER-FEP/pair_coul_long_soft.cpp index 9e4d8e78e5..74f1909415 100644 --- a/src/USER-FEP/pair_coul_long_soft.cpp +++ b/src/USER-FEP/pair_coul_long_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_coul_long_soft.h b/src/USER-FEP/pair_coul_long_soft.h index 1992689f9d..f5e2e52642 100644 --- a/src/USER-FEP/pair_coul_long_soft.h +++ b/src/USER-FEP/pair_coul_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp index 8d300241f2..2460dbf313 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h index b14d652acf..45cdcaf0d2 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp index 149d6d7496..6b6501f936 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h index 74302292c9..8533862b0a 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp index 33de0bb6ef..c32a3ef884 100644 --- a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.h b/src/USER-FEP/pair_lj_class2_coul_long_soft.h index b7ae026c0e..0b7212686b 100644 --- a/src/USER-FEP/pair_lj_class2_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_soft.cpp b/src/USER-FEP/pair_lj_class2_soft.cpp index bf9390f828..e43c02a50d 100644 --- a/src/USER-FEP/pair_lj_class2_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_soft.h b/src/USER-FEP/pair_lj_class2_soft.h index 45cbea0a30..32930b9b86 100644 --- a/src/USER-FEP/pair_lj_class2_soft.h +++ b/src/USER-FEP/pair_lj_class2_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp index 887348cdc6..49d6d84957 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.h b/src/USER-FEP/pair_lj_cut_coul_cut_soft.h index bc82a67f97..3d03da1b7d 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.h +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp index a53583f27f..0d81fb17cd 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.h b/src/USER-FEP/pair_lj_cut_coul_long_soft.h index 5618d7d009..b82c673dc5 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.h +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp index 2405bb76bf..0934a91255 100644 --- a/src/USER-FEP/pair_lj_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_soft.h b/src/USER-FEP/pair_lj_cut_soft.h index 7350ef646f..00f579823c 100644 --- a/src/USER-FEP/pair_lj_cut_soft.h +++ b/src/USER-FEP/pair_lj_cut_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp index 80588f9a4c..3cd374b1e4 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h index b3f6dd26b6..cf6ac22126 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_morse_soft.cpp b/src/USER-FEP/pair_morse_soft.cpp index d0d961e0d0..2e228ef2ca 100644 --- a/src/USER-FEP/pair_morse_soft.cpp +++ b/src/USER-FEP/pair_morse_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_morse_soft.h b/src/USER-FEP/pair_morse_soft.h index 1cc7cec4ec..e15658bfc0 100644 --- a/src/USER-FEP/pair_morse_soft.h +++ b/src/USER-FEP/pair_morse_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_tip4p_long_soft.cpp b/src/USER-FEP/pair_tip4p_long_soft.cpp index a89b77347f..5a04e29a5a 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_tip4p_long_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_tip4p_long_soft.h b/src/USER-FEP/pair_tip4p_long_soft.h index 1435e9b7a5..9df7847993 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.h +++ b/src/USER-FEP/pair_tip4p_long_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-H5MD/dump_h5md.cpp b/src/USER-H5MD/dump_h5md.cpp index 5fb39e4c52..46c587a992 100644 --- a/src/USER-H5MD/dump_h5md.cpp +++ b/src/USER-H5MD/dump_h5md.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-H5MD/dump_h5md.h b/src/USER-H5MD/dump_h5md.h index c8c5d87100..28b74649c6 100644 --- a/src/USER-H5MD/dump_h5md.h +++ b/src/USER-H5MD/dump_h5md.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/angle_charmm_intel.cpp b/src/USER-INTEL/angle_charmm_intel.cpp index 43def4c5f4..9284150522 100644 --- a/src/USER-INTEL/angle_charmm_intel.cpp +++ b/src/USER-INTEL/angle_charmm_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/angle_charmm_intel.h b/src/USER-INTEL/angle_charmm_intel.h index 6cff72a636..ede6b46609 100644 --- a/src/USER-INTEL/angle_charmm_intel.h +++ b/src/USER-INTEL/angle_charmm_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/angle_harmonic_intel.cpp b/src/USER-INTEL/angle_harmonic_intel.cpp index 2c7d15d50a..6a7a5c2fe2 100644 --- a/src/USER-INTEL/angle_harmonic_intel.cpp +++ b/src/USER-INTEL/angle_harmonic_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/angle_harmonic_intel.h b/src/USER-INTEL/angle_harmonic_intel.h index baa616e745..67983b2868 100644 --- a/src/USER-INTEL/angle_harmonic_intel.h +++ b/src/USER-INTEL/angle_harmonic_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/bond_fene_intel.cpp b/src/USER-INTEL/bond_fene_intel.cpp index 3a61a2526e..0efcdafaef 100644 --- a/src/USER-INTEL/bond_fene_intel.cpp +++ b/src/USER-INTEL/bond_fene_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/bond_fene_intel.h b/src/USER-INTEL/bond_fene_intel.h index ac1c443190..938bd1515f 100644 --- a/src/USER-INTEL/bond_fene_intel.h +++ b/src/USER-INTEL/bond_fene_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/bond_harmonic_intel.cpp b/src/USER-INTEL/bond_harmonic_intel.cpp index 001447bbc9..db531ee650 100644 --- a/src/USER-INTEL/bond_harmonic_intel.cpp +++ b/src/USER-INTEL/bond_harmonic_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/bond_harmonic_intel.h b/src/USER-INTEL/bond_harmonic_intel.h index 2ade78154a..1744153a77 100644 --- a/src/USER-INTEL/bond_harmonic_intel.h +++ b/src/USER-INTEL/bond_harmonic_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp index 6908c66da8..c49768afe6 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.cpp +++ b/src/USER-INTEL/dihedral_charmm_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_charmm_intel.h b/src/USER-INTEL/dihedral_charmm_intel.h index 49fce62732..9e17f46dd9 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.h +++ b/src/USER-INTEL/dihedral_charmm_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_fourier_intel.cpp b/src/USER-INTEL/dihedral_fourier_intel.cpp index 5aa2f7f891..d8a500b40e 100644 --- a/src/USER-INTEL/dihedral_fourier_intel.cpp +++ b/src/USER-INTEL/dihedral_fourier_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_fourier_intel.h b/src/USER-INTEL/dihedral_fourier_intel.h index b9ffad78fc..5c480981c5 100644 --- a/src/USER-INTEL/dihedral_fourier_intel.h +++ b/src/USER-INTEL/dihedral_fourier_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_harmonic_intel.cpp b/src/USER-INTEL/dihedral_harmonic_intel.cpp index c092c18e93..82eb87e90f 100644 --- a/src/USER-INTEL/dihedral_harmonic_intel.cpp +++ b/src/USER-INTEL/dihedral_harmonic_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_harmonic_intel.h b/src/USER-INTEL/dihedral_harmonic_intel.h index 17923383bc..7508edbec1 100644 --- a/src/USER-INTEL/dihedral_harmonic_intel.h +++ b/src/USER-INTEL/dihedral_harmonic_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_opls_intel.cpp b/src/USER-INTEL/dihedral_opls_intel.cpp index e6a91c830a..a19482a2d8 100644 --- a/src/USER-INTEL/dihedral_opls_intel.cpp +++ b/src/USER-INTEL/dihedral_opls_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_opls_intel.h b/src/USER-INTEL/dihedral_opls_intel.h index c7567b7843..456a5af9b9 100644 --- a/src/USER-INTEL/dihedral_opls_intel.h +++ b/src/USER-INTEL/dihedral_opls_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp index 31b80c2fce..edec1f0c42 100644 --- a/src/USER-INTEL/fix_intel.cpp +++ b/src/USER-INTEL/fix_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h index 8ee4a28a50..8bc3e80780 100644 --- a/src/USER-INTEL/fix_intel.h +++ b/src/USER-INTEL/fix_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nh_intel.cpp b/src/USER-INTEL/fix_nh_intel.cpp index a4ca666cf8..5370e3a13f 100644 --- a/src/USER-INTEL/fix_nh_intel.cpp +++ b/src/USER-INTEL/fix_nh_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nh_intel.h b/src/USER-INTEL/fix_nh_intel.h index eb818d87a9..3d1a9c389f 100644 --- a/src/USER-INTEL/fix_nh_intel.h +++ b/src/USER-INTEL/fix_nh_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_npt_intel.cpp b/src/USER-INTEL/fix_npt_intel.cpp index 9175b69207..d014b34d62 100644 --- a/src/USER-INTEL/fix_npt_intel.cpp +++ b/src/USER-INTEL/fix_npt_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_npt_intel.h b/src/USER-INTEL/fix_npt_intel.h index 7b0b0233f9..5bf0c6dbe6 100644 --- a/src/USER-INTEL/fix_npt_intel.h +++ b/src/USER-INTEL/fix_npt_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nve_asphere_intel.cpp b/src/USER-INTEL/fix_nve_asphere_intel.cpp index 1b10f19999..78504c237a 100644 --- a/src/USER-INTEL/fix_nve_asphere_intel.cpp +++ b/src/USER-INTEL/fix_nve_asphere_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nve_asphere_intel.h b/src/USER-INTEL/fix_nve_asphere_intel.h index a9be989e43..39d87a2a73 100644 --- a/src/USER-INTEL/fix_nve_asphere_intel.h +++ b/src/USER-INTEL/fix_nve_asphere_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nve_intel.cpp b/src/USER-INTEL/fix_nve_intel.cpp index e5ebd5903c..fb90946da0 100644 --- a/src/USER-INTEL/fix_nve_intel.cpp +++ b/src/USER-INTEL/fix_nve_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nve_intel.h b/src/USER-INTEL/fix_nve_intel.h index fe2ffcc809..17ead378a9 100644 --- a/src/USER-INTEL/fix_nve_intel.h +++ b/src/USER-INTEL/fix_nve_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nvt_intel.cpp b/src/USER-INTEL/fix_nvt_intel.cpp index 81587b7970..6ef0c9bedc 100644 --- a/src/USER-INTEL/fix_nvt_intel.cpp +++ b/src/USER-INTEL/fix_nvt_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nvt_intel.h b/src/USER-INTEL/fix_nvt_intel.h index 5f30999353..28cd3a4ebc 100644 --- a/src/USER-INTEL/fix_nvt_intel.h +++ b/src/USER-INTEL/fix_nvt_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.cpp b/src/USER-INTEL/fix_nvt_sllod_intel.cpp index 50dea71354..f704512c51 100644 --- a/src/USER-INTEL/fix_nvt_sllod_intel.cpp +++ b/src/USER-INTEL/fix_nvt_sllod_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.h b/src/USER-INTEL/fix_nvt_sllod_intel.h index 3185d3beff..a08893f85e 100644 --- a/src/USER-INTEL/fix_nvt_sllod_intel.h +++ b/src/USER-INTEL/fix_nvt_sllod_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/improper_cvff_intel.cpp b/src/USER-INTEL/improper_cvff_intel.cpp index 44f42e0e8c..9fe1ad8eb1 100644 --- a/src/USER-INTEL/improper_cvff_intel.cpp +++ b/src/USER-INTEL/improper_cvff_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/improper_cvff_intel.h b/src/USER-INTEL/improper_cvff_intel.h index c645f849a6..2c740ba90b 100644 --- a/src/USER-INTEL/improper_cvff_intel.h +++ b/src/USER-INTEL/improper_cvff_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/improper_harmonic_intel.cpp b/src/USER-INTEL/improper_harmonic_intel.cpp index 6de4f0dc18..c5bf84b2d5 100644 --- a/src/USER-INTEL/improper_harmonic_intel.cpp +++ b/src/USER-INTEL/improper_harmonic_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/improper_harmonic_intel.h b/src/USER-INTEL/improper_harmonic_intel.h index 3a7ee546dc..14ca7b12d6 100644 --- a/src/USER-INTEL/improper_harmonic_intel.h +++ b/src/USER-INTEL/improper_harmonic_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp index 2f62cd29e0..4efd61bac9 100644 --- a/src/USER-INTEL/intel_buffers.cpp +++ b/src/USER-INTEL/intel_buffers.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/intel_buffers.h b/src/USER-INTEL/intel_buffers.h index 87da5cbab5..607cc2fd82 100644 --- a/src/USER-INTEL/intel_buffers.h +++ b/src/USER-INTEL/intel_buffers.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/intel_intrinsics.h b/src/USER-INTEL/intel_intrinsics.h index 11e2bede72..a17cc2859a 100644 --- a/src/USER-INTEL/intel_intrinsics.h +++ b/src/USER-INTEL/intel_intrinsics.h @@ -1,7 +1,7 @@ // clang-format off /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h index 2efc50c8dc..c082bb237f 100644 --- a/src/USER-INTEL/intel_preprocess.h +++ b/src/USER-INTEL/intel_preprocess.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/intel_simd.h b/src/USER-INTEL/intel_simd.h index 8e3ea2bd43..165455a33d 100644 --- a/src/USER-INTEL/intel_simd.h +++ b/src/USER-INTEL/intel_simd.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/math_extra_intel.h b/src/USER-INTEL/math_extra_intel.h index 097940a14f..0c081a4725 100644 --- a/src/USER-INTEL/math_extra_intel.h +++ b/src/USER-INTEL/math_extra_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/nbin_intel.cpp b/src/USER-INTEL/nbin_intel.cpp index bf3199be43..5227b6c521 100644 --- a/src/USER-INTEL/nbin_intel.cpp +++ b/src/USER-INTEL/nbin_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/nbin_intel.h b/src/USER-INTEL/nbin_intel.h index 0562f0aaac..488e1ace6b 100644 --- a/src/USER-INTEL/nbin_intel.h +++ b/src/USER-INTEL/nbin_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp index 92bd2b86c6..50f98bf746 100644 --- a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp +++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.h b/src/USER-INTEL/npair_full_bin_ghost_intel.h index b2b4d8d9b2..b4a1176d17 100644 --- a/src/USER-INTEL/npair_full_bin_ghost_intel.h +++ b/src/USER-INTEL/npair_full_bin_ghost_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_full_bin_intel.cpp b/src/USER-INTEL/npair_full_bin_intel.cpp index 60c8cf2e9c..4b84c72081 100644 --- a/src/USER-INTEL/npair_full_bin_intel.cpp +++ b/src/USER-INTEL/npair_full_bin_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_full_bin_intel.h b/src/USER-INTEL/npair_full_bin_intel.h index eac4f960a2..f77557d840 100644 --- a/src/USER-INTEL/npair_full_bin_intel.h +++ b/src/USER-INTEL/npair_full_bin_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_intel.cpp index a18dcf85d3..abaddde84c 100644 --- a/src/USER-INTEL/npair_half_bin_newton_intel.cpp +++ b/src/USER-INTEL/npair_half_bin_newton_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.h b/src/USER-INTEL/npair_half_bin_newton_intel.h index cf0255545e..18a6f0c103 100644 --- a/src/USER-INTEL/npair_half_bin_newton_intel.h +++ b/src/USER-INTEL/npair_half_bin_newton_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp index 98f17062b4..264407b1bf 100644 --- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp +++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.h b/src/USER-INTEL/npair_half_bin_newton_tri_intel.h index ce81882763..4603913e49 100644 --- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.h +++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_halffull_newtoff_intel.h b/src/USER-INTEL/npair_halffull_newtoff_intel.h index 112e1733ef..5383808651 100644 --- a/src/USER-INTEL/npair_halffull_newtoff_intel.h +++ b/src/USER-INTEL/npair_halffull_newtoff_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_halffull_newton_intel.cpp b/src/USER-INTEL/npair_halffull_newton_intel.cpp index 3eee63f430..9b9e96aeca 100644 --- a/src/USER-INTEL/npair_halffull_newton_intel.cpp +++ b/src/USER-INTEL/npair_halffull_newton_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_halffull_newton_intel.h b/src/USER-INTEL/npair_halffull_newton_intel.h index bd33001d38..614d975926 100644 --- a/src/USER-INTEL/npair_halffull_newton_intel.h +++ b/src/USER-INTEL/npair_halffull_newton_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp index 66a2b72c9b..643ceff8f3 100644 --- a/src/USER-INTEL/npair_intel.cpp +++ b/src/USER-INTEL/npair_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_intel.h b/src/USER-INTEL/npair_intel.h index 294904e400..7c21e683ad 100644 --- a/src/USER-INTEL/npair_intel.h +++ b/src/USER-INTEL/npair_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_skip_intel.cpp b/src/USER-INTEL/npair_skip_intel.cpp index cb7dacd296..32da0abff8 100644 --- a/src/USER-INTEL/npair_skip_intel.cpp +++ b/src/USER-INTEL/npair_skip_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_skip_intel.h b/src/USER-INTEL/npair_skip_intel.h index 39f9e914bf..e431a23e69 100644 --- a/src/USER-INTEL/npair_skip_intel.h +++ b/src/USER-INTEL/npair_skip_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_airebo_intel.cpp b/src/USER-INTEL/pair_airebo_intel.cpp index fc99ae2bcd..12afce046b 100644 --- a/src/USER-INTEL/pair_airebo_intel.cpp +++ b/src/USER-INTEL/pair_airebo_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h index f53f8715a6..47093f1c29 100644 --- a/src/USER-INTEL/pair_airebo_intel.h +++ b/src/USER-INTEL/pair_airebo_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_airebo_morse_intel.cpp b/src/USER-INTEL/pair_airebo_morse_intel.cpp index 94c6fab6fa..8b9894dc02 100644 --- a/src/USER-INTEL/pair_airebo_morse_intel.cpp +++ b/src/USER-INTEL/pair_airebo_morse_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_airebo_morse_intel.h b/src/USER-INTEL/pair_airebo_morse_intel.h index fa27c2be46..fb8e3dcf14 100644 --- a/src/USER-INTEL/pair_airebo_morse_intel.h +++ b/src/USER-INTEL/pair_airebo_morse_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp index 0bd4dfec0d..e2ff70e392 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.h b/src/USER-INTEL/pair_buck_coul_cut_intel.h index 92260f3b0d..793446f05e 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.h +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.cpp b/src/USER-INTEL/pair_buck_coul_long_intel.cpp index 3a1d0e8185..689a874bce 100644 --- a/src/USER-INTEL/pair_buck_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_long_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.h b/src/USER-INTEL/pair_buck_coul_long_intel.h index 2d2381d1b5..c9fc6d8f0f 100644 --- a/src/USER-INTEL/pair_buck_coul_long_intel.h +++ b/src/USER-INTEL/pair_buck_coul_long_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_intel.cpp b/src/USER-INTEL/pair_buck_intel.cpp index 5ffe069ad5..017774f8f6 100644 --- a/src/USER-INTEL/pair_buck_intel.cpp +++ b/src/USER-INTEL/pair_buck_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_intel.h b/src/USER-INTEL/pair_buck_intel.h index d0997080fc..38615a86ec 100644 --- a/src/USER-INTEL/pair_buck_intel.h +++ b/src/USER-INTEL/pair_buck_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp index 6d2e80433c..18c039572b 100644 --- a/src/USER-INTEL/pair_dpd_intel.cpp +++ b/src/USER-INTEL/pair_dpd_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_dpd_intel.h b/src/USER-INTEL/pair_dpd_intel.h index 9642e28b04..2553638947 100644 --- a/src/USER-INTEL/pair_dpd_intel.h +++ b/src/USER-INTEL/pair_dpd_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp index aeaba94f24..8df26f273b 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.cpp +++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_alloy_intel.h b/src/USER-INTEL/pair_eam_alloy_intel.h index 70e5ffee4b..d1805da2c5 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.h +++ b/src/USER-INTEL/pair_eam_alloy_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_fs_intel.cpp b/src/USER-INTEL/pair_eam_fs_intel.cpp index aa7c47f096..8c065c2de1 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.cpp +++ b/src/USER-INTEL/pair_eam_fs_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_fs_intel.h b/src/USER-INTEL/pair_eam_fs_intel.h index cb86d6a3fe..619d6b46e6 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.h +++ b/src/USER-INTEL/pair_eam_fs_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp index d0fc30bb9c..58573eca5f 100644 --- a/src/USER-INTEL/pair_eam_intel.cpp +++ b/src/USER-INTEL/pair_eam_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_intel.h b/src/USER-INTEL/pair_eam_intel.h index c9c775c788..9817625f07 100644 --- a/src/USER-INTEL/pair_eam_intel.h +++ b/src/USER-INTEL/pair_eam_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp index b7918ef8a8..e51b7758e6 100644 --- a/src/USER-INTEL/pair_gayberne_intel.cpp +++ b/src/USER-INTEL/pair_gayberne_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_gayberne_intel.h b/src/USER-INTEL/pair_gayberne_intel.h index 5157567748..b726055c6b 100644 --- a/src/USER-INTEL/pair_gayberne_intel.h +++ b/src/USER-INTEL/pair_gayberne_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp index eb36342d7f..59809cc839 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h index c3f9622961..cf868787e6 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp index d8aa49dd15..0ce7e1e1fd 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h index 164e6a14a4..b860fda3e3 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp index e56acbbfab..9e024b35c8 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h index 41ee7d28fd..4be9cbd1f5 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp index 1a182f2a22..029b1eca5b 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_lj_cut_intel.h b/src/USER-INTEL/pair_lj_cut_intel.h index 0d50024a1b..a5a48148f2 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.h +++ b/src/USER-INTEL/pair_lj_cut_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp index 13c3511b1e..eb70745318 100644 --- a/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_lj_long_coul_long_intel.h b/src/USER-INTEL/pair_lj_long_coul_long_intel.h index 644304b9c7..d1213dda62 100644 --- a/src/USER-INTEL/pair_lj_long_coul_long_intel.h +++ b/src/USER-INTEL/pair_lj_long_coul_long_intel.h @@ -1,7 +1,7 @@ // clang-format off /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_rebo_intel.cpp b/src/USER-INTEL/pair_rebo_intel.cpp index c5aea04471..75be02e06c 100644 --- a/src/USER-INTEL/pair_rebo_intel.cpp +++ b/src/USER-INTEL/pair_rebo_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_rebo_intel.h b/src/USER-INTEL/pair_rebo_intel.h index 35c454e75b..0946e297c4 100644 --- a/src/USER-INTEL/pair_rebo_intel.h +++ b/src/USER-INTEL/pair_rebo_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp index 3df89dd246..b7c92bf1ee 100644 --- a/src/USER-INTEL/pair_sw_intel.cpp +++ b/src/USER-INTEL/pair_sw_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_sw_intel.h b/src/USER-INTEL/pair_sw_intel.h index 4979b606c9..a60c2b0a0d 100644 --- a/src/USER-INTEL/pair_sw_intel.h +++ b/src/USER-INTEL/pair_sw_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp index c7766f11b5..975b600bfa 100644 --- a/src/USER-INTEL/pair_tersoff_intel.cpp +++ b/src/USER-INTEL/pair_tersoff_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_tersoff_intel.h b/src/USER-INTEL/pair_tersoff_intel.h index dc78da0ba8..b613a00194 100644 --- a/src/USER-INTEL/pair_tersoff_intel.h +++ b/src/USER-INTEL/pair_tersoff_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pppm_disp_intel.cpp b/src/USER-INTEL/pppm_disp_intel.cpp index d2cbeb2073..ff045983db 100644 --- a/src/USER-INTEL/pppm_disp_intel.cpp +++ b/src/USER-INTEL/pppm_disp_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pppm_disp_intel.h b/src/USER-INTEL/pppm_disp_intel.h index a02c9a7200..bc6ed2f54f 100644 --- a/src/USER-INTEL/pppm_disp_intel.h +++ b/src/USER-INTEL/pppm_disp_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp index cea0a13d84..b369e25284 100644 --- a/src/USER-INTEL/pppm_intel.cpp +++ b/src/USER-INTEL/pppm_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pppm_intel.h b/src/USER-INTEL/pppm_intel.h index 64db482694..b6ffe206b1 100644 --- a/src/USER-INTEL/pppm_intel.h +++ b/src/USER-INTEL/pppm_intel.h @@ -1,7 +1,7 @@ // clang-format off /* *- c++ -*- ----------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp index 31bd5987da..150a6ebd7b 100644 --- a/src/USER-INTEL/verlet_lrt_intel.cpp +++ b/src/USER-INTEL/verlet_lrt_intel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h index 738f17d2b2..daa159e29a 100644 --- a/src/USER-INTEL/verlet_lrt_intel.h +++ b/src/USER-INTEL/verlet_lrt_intel.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp index b9b6d70245..0295c04f47 100644 --- a/src/USER-LB/fix_lb_fluid.cpp +++ b/src/USER-LB/fix_lb_fluid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_momentum.cpp b/src/USER-LB/fix_lb_momentum.cpp index 56b4584e2d..1c3549f942 100644 --- a/src/USER-LB/fix_lb_momentum.cpp +++ b/src/USER-LB/fix_lb_momentum.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_momentum.h b/src/USER-LB/fix_lb_momentum.h index 109a7d3d1c..145ba78f05 100644 --- a/src/USER-LB/fix_lb_momentum.h +++ b/src/USER-LB/fix_lb_momentum.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_pc.cpp b/src/USER-LB/fix_lb_pc.cpp index 3326e9fefb..bae0987b21 100644 --- a/src/USER-LB/fix_lb_pc.cpp +++ b/src/USER-LB/fix_lb_pc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_pc.h b/src/USER-LB/fix_lb_pc.h index 26072fa7d3..e2e47d915f 100644 --- a/src/USER-LB/fix_lb_pc.h +++ b/src/USER-LB/fix_lb_pc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp index 8a62ac11d0..9db1c2acec 100644 --- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp +++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.h b/src/USER-LB/fix_lb_rigid_pc_sphere.h index 2b81e45ed3..5964c7d142 100644 --- a/src/USER-LB/fix_lb_rigid_pc_sphere.h +++ b/src/USER-LB/fix_lb_rigid_pc_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_viscous.cpp b/src/USER-LB/fix_lb_viscous.cpp index e4b8099a27..95e36a98a9 100644 --- a/src/USER-LB/fix_lb_viscous.cpp +++ b/src/USER-LB/fix_lb_viscous.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_viscous.h b/src/USER-LB/fix_lb_viscous.h index 9f144a2cfa..1d08a15463 100644 --- a/src/USER-LB/fix_lb_viscous.h +++ b/src/USER-LB/fix_lb_viscous.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_manifoldforce.cpp b/src/USER-MANIFOLD/fix_manifoldforce.cpp index 075774dd25..2968361e43 100644 --- a/src/USER-MANIFOLD/fix_manifoldforce.cpp +++ b/src/USER-MANIFOLD/fix_manifoldforce.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_manifoldforce.h b/src/USER-MANIFOLD/fix_manifoldforce.h index 57a110c49b..285fcd5578 100644 --- a/src/USER-MANIFOLD/fix_manifoldforce.h +++ b/src/USER-MANIFOLD/fix_manifoldforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp index c7446812d4..b340869ea9 100644 --- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp +++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h index d3b11f65bf..e112b9bc7e 100644 --- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.h +++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp index 1507bbd033..57ae8ef109 100644 --- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp +++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h index ea86d659f4..2e6115e692 100644 --- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h +++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold.h b/src/USER-MANIFOLD/manifold.h index 3320c91d86..f2f46a6647 100644 --- a/src/USER-MANIFOLD/manifold.h +++ b/src/USER-MANIFOLD/manifold.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_cylinder.cpp b/src/USER-MANIFOLD/manifold_cylinder.cpp index 46ec695819..edd3ecf974 100644 --- a/src/USER-MANIFOLD/manifold_cylinder.cpp +++ b/src/USER-MANIFOLD/manifold_cylinder.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_cylinder.h b/src/USER-MANIFOLD/manifold_cylinder.h index 1168834650..a8393a9768 100644 --- a/src/USER-MANIFOLD/manifold_cylinder.h +++ b/src/USER-MANIFOLD/manifold_cylinder.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp index 6470a288e3..a559b7bd75 100644 --- a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp +++ b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_cylinder_dent.h b/src/USER-MANIFOLD/manifold_cylinder_dent.h index 2ab20750df..f6ec6dfea9 100644 --- a/src/USER-MANIFOLD/manifold_cylinder_dent.h +++ b/src/USER-MANIFOLD/manifold_cylinder_dent.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_dumbbell.cpp b/src/USER-MANIFOLD/manifold_dumbbell.cpp index fc83baf361..15a3713528 100644 --- a/src/USER-MANIFOLD/manifold_dumbbell.cpp +++ b/src/USER-MANIFOLD/manifold_dumbbell.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_dumbbell.h b/src/USER-MANIFOLD/manifold_dumbbell.h index 7416ea5da5..47a4961fd3 100644 --- a/src/USER-MANIFOLD/manifold_dumbbell.h +++ b/src/USER-MANIFOLD/manifold_dumbbell.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_ellipsoid.cpp b/src/USER-MANIFOLD/manifold_ellipsoid.cpp index f361a69727..d42324b4a2 100644 --- a/src/USER-MANIFOLD/manifold_ellipsoid.cpp +++ b/src/USER-MANIFOLD/manifold_ellipsoid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_ellipsoid.h b/src/USER-MANIFOLD/manifold_ellipsoid.h index 3a4e42a8bd..6bc9d97690 100644 --- a/src/USER-MANIFOLD/manifold_ellipsoid.h +++ b/src/USER-MANIFOLD/manifold_ellipsoid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_factory.cpp b/src/USER-MANIFOLD/manifold_factory.cpp index d146cea607..8b3e3d02d0 100644 --- a/src/USER-MANIFOLD/manifold_factory.cpp +++ b/src/USER-MANIFOLD/manifold_factory.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_factory.h b/src/USER-MANIFOLD/manifold_factory.h index 8ad5673719..ddaf965169 100644 --- a/src/USER-MANIFOLD/manifold_factory.h +++ b/src/USER-MANIFOLD/manifold_factory.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp index 28b4a1e01d..5eb2b08504 100644 --- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp +++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.h b/src/USER-MANIFOLD/manifold_gaussian_bump.h index 0896934f73..75c0ce6644 100644 --- a/src/USER-MANIFOLD/manifold_gaussian_bump.h +++ b/src/USER-MANIFOLD/manifold_gaussian_bump.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_plane.cpp b/src/USER-MANIFOLD/manifold_plane.cpp index e0d9185941..2c1ef91444 100644 --- a/src/USER-MANIFOLD/manifold_plane.cpp +++ b/src/USER-MANIFOLD/manifold_plane.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_plane.h b/src/USER-MANIFOLD/manifold_plane.h index d3ff859cb7..3ee70186fd 100644 --- a/src/USER-MANIFOLD/manifold_plane.h +++ b/src/USER-MANIFOLD/manifold_plane.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_plane_wiggle.cpp b/src/USER-MANIFOLD/manifold_plane_wiggle.cpp index e380949830..be9a49dced 100644 --- a/src/USER-MANIFOLD/manifold_plane_wiggle.cpp +++ b/src/USER-MANIFOLD/manifold_plane_wiggle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_plane_wiggle.h b/src/USER-MANIFOLD/manifold_plane_wiggle.h index 1c446cd78b..895dd54e90 100644 --- a/src/USER-MANIFOLD/manifold_plane_wiggle.h +++ b/src/USER-MANIFOLD/manifold_plane_wiggle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_sphere.h b/src/USER-MANIFOLD/manifold_sphere.h index 3d12a6ccb0..18ca828c92 100644 --- a/src/USER-MANIFOLD/manifold_sphere.h +++ b/src/USER-MANIFOLD/manifold_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_spine.cpp b/src/USER-MANIFOLD/manifold_spine.cpp index 84c339b2b5..ddfaac1a62 100644 --- a/src/USER-MANIFOLD/manifold_spine.cpp +++ b/src/USER-MANIFOLD/manifold_spine.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_spine.h b/src/USER-MANIFOLD/manifold_spine.h index b2880dee53..3fb0640185 100644 --- a/src/USER-MANIFOLD/manifold_spine.h +++ b/src/USER-MANIFOLD/manifold_spine.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_supersphere.h b/src/USER-MANIFOLD/manifold_supersphere.h index 3f91fd6af3..9949def311 100644 --- a/src/USER-MANIFOLD/manifold_supersphere.h +++ b/src/USER-MANIFOLD/manifold_supersphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_thylakoid.cpp b/src/USER-MANIFOLD/manifold_thylakoid.cpp index ceb45cf7e9..b7004cac3a 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid.cpp +++ b/src/USER-MANIFOLD/manifold_thylakoid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_thylakoid.h b/src/USER-MANIFOLD/manifold_thylakoid.h index 24a6ab33d9..5470d722f9 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid.h +++ b/src/USER-MANIFOLD/manifold_thylakoid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp index 4a2d1060f1..b71cf23e5e 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp +++ b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_thylakoid_shared.h b/src/USER-MANIFOLD/manifold_thylakoid_shared.h index 381e618647..a90d5e8801 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid_shared.h +++ b/src/USER-MANIFOLD/manifold_thylakoid_shared.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_torus.cpp b/src/USER-MANIFOLD/manifold_torus.cpp index 1fd15a2f89..f09ffc4a96 100644 --- a/src/USER-MANIFOLD/manifold_torus.cpp +++ b/src/USER-MANIFOLD/manifold_torus.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_torus.h b/src/USER-MANIFOLD/manifold_torus.h index fe7d0e9e0e..b706038bc8 100644 --- a/src/USER-MANIFOLD/manifold_torus.h +++ b/src/USER-MANIFOLD/manifold_torus.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MDI/fix_mdi_engine.cpp b/src/USER-MDI/fix_mdi_engine.cpp index 502fddc002..0eec1740d3 100644 --- a/src/USER-MDI/fix_mdi_engine.cpp +++ b/src/USER-MDI/fix_mdi_engine.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MDI/fix_mdi_engine.h b/src/USER-MDI/fix_mdi_engine.h index ba5bb1ac40..e3d6b37772 100644 --- a/src/USER-MDI/fix_mdi_engine.h +++ b/src/USER-MDI/fix_mdi_engine.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MDI/library_mdi.cpp b/src/USER-MDI/library_mdi.cpp index 6b90da91ff..0e6bd05ead 100644 --- a/src/USER-MDI/library_mdi.cpp +++ b/src/USER-MDI/library_mdi.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MDI/library_mdi.h b/src/USER-MDI/library_mdi.h index 86d20cf85a..1928244dd8 100644 --- a/src/USER-MDI/library_mdi.h +++ b/src/USER-MDI/library_mdi.h @@ -1,6 +1,6 @@ /* -*- c -*- ------------------------------------------------------------ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MDI/mdi_engine.cpp b/src/USER-MDI/mdi_engine.cpp index 1225a6b400..7289986218 100644 --- a/src/USER-MDI/mdi_engine.cpp +++ b/src/USER-MDI/mdi_engine.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MDI/mdi_engine.h b/src/USER-MDI/mdi_engine.h index b9b71fc06d..f282714097 100644 --- a/src/USER-MDI/mdi_engine.h +++ b/src/USER-MDI/mdi_engine.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h index 1b2da7f0d5..d41e5f6aed 100644 --- a/src/USER-MEAMC/meam.h +++ b/src/USER-MEAMC/meam.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp index 48e8c13f76..e4df007230 100644 --- a/src/USER-MEAMC/meam_dens_final.cpp +++ b/src/USER-MEAMC/meam_dens_final.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_dens_init.cpp b/src/USER-MEAMC/meam_dens_init.cpp index b3596c68ca..f6de79de53 100644 --- a/src/USER-MEAMC/meam_dens_init.cpp +++ b/src/USER-MEAMC/meam_dens_init.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_force.cpp b/src/USER-MEAMC/meam_force.cpp index 74c62990b9..ab72d3c6c8 100644 --- a/src/USER-MEAMC/meam_force.cpp +++ b/src/USER-MEAMC/meam_force.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_funcs.cpp b/src/USER-MEAMC/meam_funcs.cpp index 44f18ae30f..d7fb514591 100644 --- a/src/USER-MEAMC/meam_funcs.cpp +++ b/src/USER-MEAMC/meam_funcs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_impl.cpp b/src/USER-MEAMC/meam_impl.cpp index 3cec46d28c..d518e5fa79 100644 --- a/src/USER-MEAMC/meam_impl.cpp +++ b/src/USER-MEAMC/meam_impl.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp index 952ac083e6..5c9979167d 100644 --- a/src/USER-MEAMC/meam_setup_done.cpp +++ b/src/USER-MEAMC/meam_setup_done.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_setup_global.cpp b/src/USER-MEAMC/meam_setup_global.cpp index 04de083865..a474e579c2 100644 --- a/src/USER-MEAMC/meam_setup_global.cpp +++ b/src/USER-MEAMC/meam_setup_global.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_setup_param.cpp b/src/USER-MEAMC/meam_setup_param.cpp index 08ca6f483b..946a245e63 100644 --- a/src/USER-MEAMC/meam_setup_param.cpp +++ b/src/USER-MEAMC/meam_setup_param.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index d1e243894d..a4ea3abdce 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h index f8adf359b2..08166c7bd7 100644 --- a/src/USER-MEAMC/pair_meamc.h +++ b/src/USER-MEAMC/pair_meamc.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_edpd.cpp b/src/USER-MESODPD/atom_vec_edpd.cpp index 544cb9c945..cf7c8ed29f 100644 --- a/src/USER-MESODPD/atom_vec_edpd.cpp +++ b/src/USER-MESODPD/atom_vec_edpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_edpd.h b/src/USER-MESODPD/atom_vec_edpd.h index 5a6defb88b..da17a855eb 100644 --- a/src/USER-MESODPD/atom_vec_edpd.h +++ b/src/USER-MESODPD/atom_vec_edpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_mdpd.cpp b/src/USER-MESODPD/atom_vec_mdpd.cpp index 0b438bbc81..5a05d33b79 100644 --- a/src/USER-MESODPD/atom_vec_mdpd.cpp +++ b/src/USER-MESODPD/atom_vec_mdpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_mdpd.h b/src/USER-MESODPD/atom_vec_mdpd.h index 62321a2819..67134f30f0 100644 --- a/src/USER-MESODPD/atom_vec_mdpd.h +++ b/src/USER-MESODPD/atom_vec_mdpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_tdpd.cpp b/src/USER-MESODPD/atom_vec_tdpd.cpp index 8c79c5a513..8b558457ed 100644 --- a/src/USER-MESODPD/atom_vec_tdpd.cpp +++ b/src/USER-MESODPD/atom_vec_tdpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_tdpd.h b/src/USER-MESODPD/atom_vec_tdpd.h index 0e362705dc..898c48c160 100644 --- a/src/USER-MESODPD/atom_vec_tdpd.h +++ b/src/USER-MESODPD/atom_vec_tdpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/compute_edpd_temp_atom.cpp b/src/USER-MESODPD/compute_edpd_temp_atom.cpp index 9fa804b673..951473a62b 100644 --- a/src/USER-MESODPD/compute_edpd_temp_atom.cpp +++ b/src/USER-MESODPD/compute_edpd_temp_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/compute_edpd_temp_atom.h b/src/USER-MESODPD/compute_edpd_temp_atom.h index bc66d8fbf3..0dd7464bca 100644 --- a/src/USER-MESODPD/compute_edpd_temp_atom.h +++ b/src/USER-MESODPD/compute_edpd_temp_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/compute_tdpd_cc_atom.cpp b/src/USER-MESODPD/compute_tdpd_cc_atom.cpp index dbae2fde5e..ccf83c9aad 100644 --- a/src/USER-MESODPD/compute_tdpd_cc_atom.cpp +++ b/src/USER-MESODPD/compute_tdpd_cc_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/compute_tdpd_cc_atom.h b/src/USER-MESODPD/compute_tdpd_cc_atom.h index 4736f7f393..1f9fe76b25 100644 --- a/src/USER-MESODPD/compute_tdpd_cc_atom.h +++ b/src/USER-MESODPD/compute_tdpd_cc_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_edpd_source.cpp b/src/USER-MESODPD/fix_edpd_source.cpp index c340b6e5ea..0ad303516a 100644 --- a/src/USER-MESODPD/fix_edpd_source.cpp +++ b/src/USER-MESODPD/fix_edpd_source.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_edpd_source.h b/src/USER-MESODPD/fix_edpd_source.h index 3de1477406..0d6fab1d9d 100644 --- a/src/USER-MESODPD/fix_edpd_source.h +++ b/src/USER-MESODPD/fix_edpd_source.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_dpd.cpp b/src/USER-MESODPD/fix_mvv_dpd.cpp index f5e8076d15..73290535b1 100644 --- a/src/USER-MESODPD/fix_mvv_dpd.cpp +++ b/src/USER-MESODPD/fix_mvv_dpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_dpd.h b/src/USER-MESODPD/fix_mvv_dpd.h index 5a4221d536..c8d1626a42 100644 --- a/src/USER-MESODPD/fix_mvv_dpd.h +++ b/src/USER-MESODPD/fix_mvv_dpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_edpd.cpp b/src/USER-MESODPD/fix_mvv_edpd.cpp index e9104f470d..856647d792 100644 --- a/src/USER-MESODPD/fix_mvv_edpd.cpp +++ b/src/USER-MESODPD/fix_mvv_edpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_edpd.h b/src/USER-MESODPD/fix_mvv_edpd.h index 30dca5041e..06fc373ca5 100644 --- a/src/USER-MESODPD/fix_mvv_edpd.h +++ b/src/USER-MESODPD/fix_mvv_edpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_tdpd.cpp b/src/USER-MESODPD/fix_mvv_tdpd.cpp index f5b32f97f3..00c6e29968 100644 --- a/src/USER-MESODPD/fix_mvv_tdpd.cpp +++ b/src/USER-MESODPD/fix_mvv_tdpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_tdpd.h b/src/USER-MESODPD/fix_mvv_tdpd.h index f35e9b31bb..e30b285f6f 100644 --- a/src/USER-MESODPD/fix_mvv_tdpd.h +++ b/src/USER-MESODPD/fix_mvv_tdpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_tdpd_source.cpp b/src/USER-MESODPD/fix_tdpd_source.cpp index 29da4e04a8..5eb7416d5b 100644 --- a/src/USER-MESODPD/fix_tdpd_source.cpp +++ b/src/USER-MESODPD/fix_tdpd_source.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_tdpd_source.h b/src/USER-MESODPD/fix_tdpd_source.h index 0b0b34536a..fe0a806ac2 100644 --- a/src/USER-MESODPD/fix_tdpd_source.h +++ b/src/USER-MESODPD/fix_tdpd_source.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_edpd.cpp b/src/USER-MESODPD/pair_edpd.cpp index 86ea3041d2..53469e4e3d 100644 --- a/src/USER-MESODPD/pair_edpd.cpp +++ b/src/USER-MESODPD/pair_edpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_edpd.h b/src/USER-MESODPD/pair_edpd.h index 6320404933..a872401a3b 100644 --- a/src/USER-MESODPD/pair_edpd.h +++ b/src/USER-MESODPD/pair_edpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_mdpd.cpp b/src/USER-MESODPD/pair_mdpd.cpp index b943946672..9e704de2a7 100644 --- a/src/USER-MESODPD/pair_mdpd.cpp +++ b/src/USER-MESODPD/pair_mdpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_mdpd.h b/src/USER-MESODPD/pair_mdpd.h index 49db0ee6af..746a9ee5c0 100644 --- a/src/USER-MESODPD/pair_mdpd.h +++ b/src/USER-MESODPD/pair_mdpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_mdpd_rhosum.cpp b/src/USER-MESODPD/pair_mdpd_rhosum.cpp index c72a9dab68..cbf1bccbee 100644 --- a/src/USER-MESODPD/pair_mdpd_rhosum.cpp +++ b/src/USER-MESODPD/pair_mdpd_rhosum.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_mdpd_rhosum.h b/src/USER-MESODPD/pair_mdpd_rhosum.h index 8c3435b2bf..c31b6be0ca 100644 --- a/src/USER-MESODPD/pair_mdpd_rhosum.h +++ b/src/USER-MESODPD/pair_mdpd_rhosum.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_tdpd.cpp b/src/USER-MESODPD/pair_tdpd.cpp index 12d331ae72..e99edfa5ff 100644 --- a/src/USER-MESODPD/pair_tdpd.cpp +++ b/src/USER-MESODPD/pair_tdpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_tdpd.h b/src/USER-MESODPD/pair_tdpd.h index 71aa9618ff..71be53934e 100644 --- a/src/USER-MESODPD/pair_tdpd.h +++ b/src/USER-MESODPD/pair_tdpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/atom_vec_mesont.cpp b/src/USER-MESONT/atom_vec_mesont.cpp index 3a0fa8dc18..5e57479b63 100644 --- a/src/USER-MESONT/atom_vec_mesont.cpp +++ b/src/USER-MESONT/atom_vec_mesont.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/atom_vec_mesont.h b/src/USER-MESONT/atom_vec_mesont.h index a919532682..38bb815a0a 100644 --- a/src/USER-MESONT/atom_vec_mesont.h +++ b/src/USER-MESONT/atom_vec_mesont.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/compute_mesont.cpp b/src/USER-MESONT/compute_mesont.cpp index f480afc1f5..6560699cf8 100644 --- a/src/USER-MESONT/compute_mesont.cpp +++ b/src/USER-MESONT/compute_mesont.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/compute_mesont.h b/src/USER-MESONT/compute_mesont.h index 51e6f541a3..ea8df7cf8c 100644 --- a/src/USER-MESONT/compute_mesont.h +++ b/src/USER-MESONT/compute_mesont.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/export_mesont.h b/src/USER-MESONT/export_mesont.h index 9c8baa1909..2438dd98dc 100644 --- a/src/USER-MESONT/export_mesont.h +++ b/src/USER-MESONT/export_mesont.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/pair_mesocnt.cpp b/src/USER-MESONT/pair_mesocnt.cpp index 070ba72ee0..6ff33bc130 100644 --- a/src/USER-MESONT/pair_mesocnt.cpp +++ b/src/USER-MESONT/pair_mesocnt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/pair_mesocnt.h b/src/USER-MESONT/pair_mesocnt.h index 8cd8d0c923..3db576ad7d 100644 --- a/src/USER-MESONT/pair_mesocnt.h +++ b/src/USER-MESONT/pair_mesocnt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index 2718d596bc..f75258eb36 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/pair_mesont_tpm.h b/src/USER-MESONT/pair_mesont_tpm.h index 534fb25180..ee8bd9ece6 100644 --- a/src/USER-MESONT/pair_mesont_tpm.h +++ b/src/USER-MESONT/pair_mesont_tpm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_bgmul_7.c.h b/src/USER-MGPT/mgpt_bgmul_7.c.h index dfe42f8c77..ababcdab84 100644 --- a/src/USER-MGPT/mgpt_bgmul_7.c.h +++ b/src/USER-MGPT/mgpt_bgmul_7.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_linalg.cpp b/src/USER-MGPT/mgpt_linalg.cpp index 70244fe161..d0ea59d447 100644 --- a/src/USER-MGPT/mgpt_linalg.cpp +++ b/src/USER-MGPT/mgpt_linalg.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_linalg.h b/src/USER-MGPT/mgpt_linalg.h index ecb2db22af..07c4f5df6d 100644 --- a/src/USER-MGPT/mgpt_linalg.h +++ b/src/USER-MGPT/mgpt_linalg.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul3_538.c.h b/src/USER-MGPT/mgpt_mmul3_538.c.h index 5810f709b1..7e701933a0 100644 --- a/src/USER-MGPT/mgpt_mmul3_538.c.h +++ b/src/USER-MGPT/mgpt_mmul3_538.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul3_748.c.h b/src/USER-MGPT/mgpt_mmul3_748.c.h index c020c13d29..24e3fc9082 100644 --- a/src/USER-MGPT/mgpt_mmul3_748.c.h +++ b/src/USER-MGPT/mgpt_mmul3_748.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul3d_526.c.h b/src/USER-MGPT/mgpt_mmul3d_526.c.h index 9e1e507e06..ea3f28b2ff 100644 --- a/src/USER-MGPT/mgpt_mmul3d_526.c.h +++ b/src/USER-MGPT/mgpt_mmul3d_526.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul3d_744.c.h b/src/USER-MGPT/mgpt_mmul3d_744.c.h index df958ee14e..91877e9c32 100644 --- a/src/USER-MGPT/mgpt_mmul3d_744.c.h +++ b/src/USER-MGPT/mgpt_mmul3d_744.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul_bg_552.c.h b/src/USER-MGPT/mgpt_mmul_bg_552.c.h index ff51c57e36..5597d34d73 100644 --- a/src/USER-MGPT/mgpt_mmul_bg_552.c.h +++ b/src/USER-MGPT/mgpt_mmul_bg_552.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul_bg_722.c.h b/src/USER-MGPT/mgpt_mmul_bg_722.c.h index 20114d14e7..1a18fb70f5 100644 --- a/src/USER-MGPT/mgpt_mmul_bg_722.c.h +++ b/src/USER-MGPT/mgpt_mmul_bg_722.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h b/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h index 24d80528ad..6cec7f7d28 100644 --- a/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h +++ b/src/USER-MGPT/mgpt_mmul_bgq_n5_lda8_2x8.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h b/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h index dcc3c85688..ccbbca5884 100644 --- a/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h +++ b/src/USER-MGPT/mgpt_mmul_bgq_n7_lda8_4x8.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_readpot.cpp b/src/USER-MGPT/mgpt_readpot.cpp index ffd1ec26a7..6717312bcd 100644 --- a/src/USER-MGPT/mgpt_readpot.cpp +++ b/src/USER-MGPT/mgpt_readpot.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_readpot.h b/src/USER-MGPT/mgpt_readpot.h index 77fb0939cc..629b1c683f 100644 --- a/src/USER-MGPT/mgpt_readpot.h +++ b/src/USER-MGPT/mgpt_readpot.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_splinetab.cpp b/src/USER-MGPT/mgpt_splinetab.cpp index 655e23b267..f6ae00376e 100644 --- a/src/USER-MGPT/mgpt_splinetab.cpp +++ b/src/USER-MGPT/mgpt_splinetab.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_splinetab.h b/src/USER-MGPT/mgpt_splinetab.h index 86fa842a19..4be9934957 100644 --- a/src/USER-MGPT/mgpt_splinetab.h +++ b/src/USER-MGPT/mgpt_splinetab.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_5022.c.h b/src/USER-MGPT/mgpt_ttr_5022.c.h index 2d02c43159..a3f365788d 100644 --- a/src/USER-MGPT/mgpt_ttr_5022.c.h +++ b/src/USER-MGPT/mgpt_ttr_5022.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_5042.c.h b/src/USER-MGPT/mgpt_ttr_5042.c.h index 1ecd76898a..0cdb8b5be1 100644 --- a/src/USER-MGPT/mgpt_ttr_5042.c.h +++ b/src/USER-MGPT/mgpt_ttr_5042.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_5123.c.h b/src/USER-MGPT/mgpt_ttr_5123.c.h index 41d0ce9c2d..1124ca35d6 100644 --- a/src/USER-MGPT/mgpt_ttr_5123.c.h +++ b/src/USER-MGPT/mgpt_ttr_5123.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_5141.c.h b/src/USER-MGPT/mgpt_ttr_5141.c.h index ed2f696e6b..5200a9a2b1 100644 --- a/src/USER-MGPT/mgpt_ttr_5141.c.h +++ b/src/USER-MGPT/mgpt_ttr_5141.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_7022.c.h b/src/USER-MGPT/mgpt_ttr_7022.c.h index 0c26cc0a68..75ed1283cd 100644 --- a/src/USER-MGPT/mgpt_ttr_7022.c.h +++ b/src/USER-MGPT/mgpt_ttr_7022.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_7042.c.h b/src/USER-MGPT/mgpt_ttr_7042.c.h index 439e6f666e..8a6ee14fdc 100644 --- a/src/USER-MGPT/mgpt_ttr_7042.c.h +++ b/src/USER-MGPT/mgpt_ttr_7042.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_7123.c.h b/src/USER-MGPT/mgpt_ttr_7123.c.h index 01f09dae4b..68fe692ade 100644 --- a/src/USER-MGPT/mgpt_ttr_7123.c.h +++ b/src/USER-MGPT/mgpt_ttr_7123.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_ttr_7141.c.h b/src/USER-MGPT/mgpt_ttr_7141.c.h index b3c8cf904a..9e72d0bd1f 100644 --- a/src/USER-MGPT/mgpt_ttr_7141.c.h +++ b/src/USER-MGPT/mgpt_ttr_7141.c.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/pair_mgpt.cpp b/src/USER-MGPT/pair_mgpt.cpp index 56f6212c66..26881bfa9e 100644 --- a/src/USER-MGPT/pair_mgpt.cpp +++ b/src/USER-MGPT/pair_mgpt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/pair_mgpt.h b/src/USER-MGPT/pair_mgpt.h index 511aa9e4b4..227e5e9a50 100644 --- a/src/USER-MGPT/pair_mgpt.h +++ b/src/USER-MGPT/pair_mgpt.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_cosine_shift.cpp b/src/USER-MISC/angle_cosine_shift.cpp index 168e766ab6..1829537165 100644 --- a/src/USER-MISC/angle_cosine_shift.cpp +++ b/src/USER-MISC/angle_cosine_shift.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_cosine_shift.h b/src/USER-MISC/angle_cosine_shift.h index c78767d8a5..038d31e501 100644 --- a/src/USER-MISC/angle_cosine_shift.h +++ b/src/USER-MISC/angle_cosine_shift.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_cosine_shift_exp.cpp b/src/USER-MISC/angle_cosine_shift_exp.cpp index 1dd1e1bced..43ecc3c692 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.cpp +++ b/src/USER-MISC/angle_cosine_shift_exp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_cosine_shift_exp.h b/src/USER-MISC/angle_cosine_shift_exp.h index a1bb557c6a..6ebbb1185b 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.h +++ b/src/USER-MISC/angle_cosine_shift_exp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_dipole.cpp b/src/USER-MISC/angle_dipole.cpp index a51cca143b..38f13a47bd 100644 --- a/src/USER-MISC/angle_dipole.cpp +++ b/src/USER-MISC/angle_dipole.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_dipole.h b/src/USER-MISC/angle_dipole.h index 728baabe62..e74947da9e 100644 --- a/src/USER-MISC/angle_dipole.h +++ b/src/USER-MISC/angle_dipole.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_fourier.cpp b/src/USER-MISC/angle_fourier.cpp index 8acb448805..a1248d41db 100644 --- a/src/USER-MISC/angle_fourier.cpp +++ b/src/USER-MISC/angle_fourier.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_fourier.h b/src/USER-MISC/angle_fourier.h index f613caa37b..daaab5351f 100644 --- a/src/USER-MISC/angle_fourier.h +++ b/src/USER-MISC/angle_fourier.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_fourier_simple.cpp b/src/USER-MISC/angle_fourier_simple.cpp index 9e5c062faf..d69da70a57 100644 --- a/src/USER-MISC/angle_fourier_simple.cpp +++ b/src/USER-MISC/angle_fourier_simple.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_fourier_simple.h b/src/USER-MISC/angle_fourier_simple.h index 50c1b18b98..815ed99109 100644 --- a/src/USER-MISC/angle_fourier_simple.h +++ b/src/USER-MISC/angle_fourier_simple.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_gaussian.cpp b/src/USER-MISC/angle_gaussian.cpp index dac1f8c5b3..e4310e0a22 100644 --- a/src/USER-MISC/angle_gaussian.cpp +++ b/src/USER-MISC/angle_gaussian.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_gaussian.h b/src/USER-MISC/angle_gaussian.h index 3690169cdf..654872205f 100644 --- a/src/USER-MISC/angle_gaussian.h +++ b/src/USER-MISC/angle_gaussian.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_quartic.cpp b/src/USER-MISC/angle_quartic.cpp index 33d356ffb7..f88c628fb1 100644 --- a/src/USER-MISC/angle_quartic.cpp +++ b/src/USER-MISC/angle_quartic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_quartic.h b/src/USER-MISC/angle_quartic.h index 81ce7adf20..0d352fac52 100644 --- a/src/USER-MISC/angle_quartic.h +++ b/src/USER-MISC/angle_quartic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_gaussian.cpp b/src/USER-MISC/bond_gaussian.cpp index 59d8177479..ca0bd13df8 100644 --- a/src/USER-MISC/bond_gaussian.cpp +++ b/src/USER-MISC/bond_gaussian.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_gaussian.h b/src/USER-MISC/bond_gaussian.h index 63e6d1695a..07ed5d771d 100644 --- a/src/USER-MISC/bond_gaussian.h +++ b/src/USER-MISC/bond_gaussian.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_harmonic_shift.cpp b/src/USER-MISC/bond_harmonic_shift.cpp index 8059f44743..da6046f23f 100644 --- a/src/USER-MISC/bond_harmonic_shift.cpp +++ b/src/USER-MISC/bond_harmonic_shift.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_harmonic_shift.h b/src/USER-MISC/bond_harmonic_shift.h index 331e6b1c84..484a00b787 100644 --- a/src/USER-MISC/bond_harmonic_shift.h +++ b/src/USER-MISC/bond_harmonic_shift.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_harmonic_shift_cut.cpp b/src/USER-MISC/bond_harmonic_shift_cut.cpp index 889733b1de..f6420b0c4a 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.cpp +++ b/src/USER-MISC/bond_harmonic_shift_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_harmonic_shift_cut.h b/src/USER-MISC/bond_harmonic_shift_cut.h index 29b0c9e0f6..01dc9cb593 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.h +++ b/src/USER-MISC/bond_harmonic_shift_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_special.cpp b/src/USER-MISC/bond_special.cpp index a57f1384ff..c7009742e0 100644 --- a/src/USER-MISC/bond_special.cpp +++ b/src/USER-MISC/bond_special.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_special.h b/src/USER-MISC/bond_special.h index 333edd945b..80a32b7896 100644 --- a/src/USER-MISC/bond_special.h +++ b/src/USER-MISC/bond_special.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_ackland_atom.cpp b/src/USER-MISC/compute_ackland_atom.cpp index 0e28390f7e..05fd374a10 100644 --- a/src/USER-MISC/compute_ackland_atom.cpp +++ b/src/USER-MISC/compute_ackland_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_ackland_atom.h b/src/USER-MISC/compute_ackland_atom.h index c803418453..657f419c86 100644 --- a/src/USER-MISC/compute_ackland_atom.h +++ b/src/USER-MISC/compute_ackland_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_basal_atom.cpp b/src/USER-MISC/compute_basal_atom.cpp index 9fb8b50785..eacb3cf267 100644 --- a/src/USER-MISC/compute_basal_atom.cpp +++ b/src/USER-MISC/compute_basal_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_basal_atom.h b/src/USER-MISC/compute_basal_atom.h index 08fa75a2ef..45527411ec 100644 --- a/src/USER-MISC/compute_basal_atom.h +++ b/src/USER-MISC/compute_basal_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp index cfdf7e0fb7..350567004e 100644 --- a/src/USER-MISC/compute_cnp_atom.cpp +++ b/src/USER-MISC/compute_cnp_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_cnp_atom.h b/src/USER-MISC/compute_cnp_atom.h index 3df091d8cd..03c52c401a 100644 --- a/src/USER-MISC/compute_cnp_atom.h +++ b/src/USER-MISC/compute_cnp_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp index a087ade7e3..d0866c946c 100644 --- a/src/USER-MISC/compute_entropy_atom.cpp +++ b/src/USER-MISC/compute_entropy_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_entropy_atom.h b/src/USER-MISC/compute_entropy_atom.h index 2b13523ce3..a122b2595d 100644 --- a/src/USER-MISC/compute_entropy_atom.h +++ b/src/USER-MISC/compute_entropy_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp index c2cc060048..d64594d219 100644 --- a/src/USER-MISC/compute_gyration_shape.cpp +++ b/src/USER-MISC/compute_gyration_shape.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_gyration_shape.h b/src/USER-MISC/compute_gyration_shape.h index fb33813f30..8f74082eec 100644 --- a/src/USER-MISC/compute_gyration_shape.h +++ b/src/USER-MISC/compute_gyration_shape.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_gyration_shape_chunk.cpp b/src/USER-MISC/compute_gyration_shape_chunk.cpp index 91c27bf218..b6a3d6b789 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.cpp +++ b/src/USER-MISC/compute_gyration_shape_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_gyration_shape_chunk.h b/src/USER-MISC/compute_gyration_shape_chunk.h index d4a2ad8cd8..bfabfaa46d 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.h +++ b/src/USER-MISC/compute_gyration_shape_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp index fa206ee7dc..b74280a8e5 100644 --- a/src/USER-MISC/compute_hma.cpp +++ b/src/USER-MISC/compute_hma.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_hma.h b/src/USER-MISC/compute_hma.h index 4249b11e9d..750f5fc242 100644 --- a/src/USER-MISC/compute_hma.h +++ b/src/USER-MISC/compute_hma.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_momentum.cpp b/src/USER-MISC/compute_momentum.cpp index 28240ea7c5..9e7ae3f74a 100644 --- a/src/USER-MISC/compute_momentum.cpp +++ b/src/USER-MISC/compute_momentum.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_momentum.h b/src/USER-MISC/compute_momentum.h index bf57840e82..b6cfec95f6 100644 --- a/src/USER-MISC/compute_momentum.h +++ b/src/USER-MISC/compute_momentum.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_pressure_cylinder.cpp b/src/USER-MISC/compute_pressure_cylinder.cpp index 7aa617e616..a2a44ca084 100644 --- a/src/USER-MISC/compute_pressure_cylinder.cpp +++ b/src/USER-MISC/compute_pressure_cylinder.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_pressure_cylinder.h b/src/USER-MISC/compute_pressure_cylinder.h index 9666f0f48d..11202f6f85 100644 --- a/src/USER-MISC/compute_pressure_cylinder.h +++ b/src/USER-MISC/compute_pressure_cylinder.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_pressure_grem.cpp b/src/USER-MISC/compute_pressure_grem.cpp index 0ab34194a3..3657d6d028 100644 --- a/src/USER-MISC/compute_pressure_grem.cpp +++ b/src/USER-MISC/compute_pressure_grem.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_pressure_grem.h b/src/USER-MISC/compute_pressure_grem.h index f406c609ab..74a504270d 100644 --- a/src/USER-MISC/compute_pressure_grem.h +++ b/src/USER-MISC/compute_pressure_grem.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_stress_mop.cpp b/src/USER-MISC/compute_stress_mop.cpp index f464eb69c7..ad98374201 100644 --- a/src/USER-MISC/compute_stress_mop.cpp +++ b/src/USER-MISC/compute_stress_mop.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_stress_mop.h b/src/USER-MISC/compute_stress_mop.h index 1a8a043338..29e85e190c 100644 --- a/src/USER-MISC/compute_stress_mop.h +++ b/src/USER-MISC/compute_stress_mop.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_stress_mop_profile.cpp b/src/USER-MISC/compute_stress_mop_profile.cpp index 1e9111ca50..9f70cfb723 100644 --- a/src/USER-MISC/compute_stress_mop_profile.cpp +++ b/src/USER-MISC/compute_stress_mop_profile.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_stress_mop_profile.h b/src/USER-MISC/compute_stress_mop_profile.h index 9f6bee61c0..8269fff269 100644 --- a/src/USER-MISC/compute_stress_mop_profile.h +++ b/src/USER-MISC/compute_stress_mop_profile.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp index 8f5e3ebd7c..300333c26f 100644 --- a/src/USER-MISC/compute_temp_rotate.cpp +++ b/src/USER-MISC/compute_temp_rotate.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_temp_rotate.h b/src/USER-MISC/compute_temp_rotate.h index 1b6478ba09..afa14000b8 100644 --- a/src/USER-MISC/compute_temp_rotate.h +++ b/src/USER-MISC/compute_temp_rotate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_viscosity_cos.cpp b/src/USER-MISC/compute_viscosity_cos.cpp index be5a93d436..e4ed1e5392 100644 --- a/src/USER-MISC/compute_viscosity_cos.cpp +++ b/src/USER-MISC/compute_viscosity_cos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_viscosity_cos.h b/src/USER-MISC/compute_viscosity_cos.h index 531e8487bf..e6a1894ce3 100644 --- a/src/USER-MISC/compute_viscosity_cos.h +++ b/src/USER-MISC/compute_viscosity_cos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.cpp b/src/USER-MISC/dihedral_cosine_shift_exp.cpp index 64ff7efe95..5c43193d85 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.cpp +++ b/src/USER-MISC/dihedral_cosine_shift_exp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.h b/src/USER-MISC/dihedral_cosine_shift_exp.h index 80285ef25d..31bc3332f5 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.h +++ b/src/USER-MISC/dihedral_cosine_shift_exp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_fourier.cpp b/src/USER-MISC/dihedral_fourier.cpp index d60b2e58de..b88c866e7c 100644 --- a/src/USER-MISC/dihedral_fourier.cpp +++ b/src/USER-MISC/dihedral_fourier.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_fourier.h b/src/USER-MISC/dihedral_fourier.h index d296becc54..557d4b5277 100644 --- a/src/USER-MISC/dihedral_fourier.h +++ b/src/USER-MISC/dihedral_fourier.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp index 3674afa033..5e2a69fb2f 100644 --- a/src/USER-MISC/dihedral_nharmonic.cpp +++ b/src/USER-MISC/dihedral_nharmonic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_nharmonic.h b/src/USER-MISC/dihedral_nharmonic.h index 565d4464c5..ff41bd7ef5 100644 --- a/src/USER-MISC/dihedral_nharmonic.h +++ b/src/USER-MISC/dihedral_nharmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_quadratic.cpp b/src/USER-MISC/dihedral_quadratic.cpp index a896e57d97..5f531fa785 100644 --- a/src/USER-MISC/dihedral_quadratic.cpp +++ b/src/USER-MISC/dihedral_quadratic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_quadratic.h b/src/USER-MISC/dihedral_quadratic.h index f39a764ef5..b61c29c1d9 100644 --- a/src/USER-MISC/dihedral_quadratic.h +++ b/src/USER-MISC/dihedral_quadratic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_spherical.cpp b/src/USER-MISC/dihedral_spherical.cpp index 609ba455cb..8b30a23b06 100644 --- a/src/USER-MISC/dihedral_spherical.cpp +++ b/src/USER-MISC/dihedral_spherical.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -325,7 +325,7 @@ void DihedralSpherical::compute(int eflag, int vflag) // with respect to the two "middle" atom positions (x[i2] and x[i3]). // For an explanation of the formula used below, download the file // "dihedral_table_2011-8-02.tar.gz" at the bottom of this post: - // https://lammps.sandia.gov/threads/msg22234.html + // https://www.lammps.org/threads/msg22234.html // Unpack it and go to this subdirectory: // "supporting_information/doc/gradient_formula_explanation/" double dphi123_dx2_coef = neg_inv_L23 * (L23 + proj12on23_len); diff --git a/src/USER-MISC/dihedral_spherical.h b/src/USER-MISC/dihedral_spherical.h index f52d649ca5..0143e6348c 100644 --- a/src/USER-MISC/dihedral_spherical.h +++ b/src/USER-MISC/dihedral_spherical.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp index 47506f3810..c701c4564f 100644 --- a/src/USER-MISC/dihedral_table.cpp +++ b/src/USER-MISC/dihedral_table.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_table.h b/src/USER-MISC/dihedral_table.h index d6c3b2e910..a6fced46bb 100644 --- a/src/USER-MISC/dihedral_table.h +++ b/src/USER-MISC/dihedral_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp index f5da626bb5..5c7bc30862 100644 --- a/src/USER-MISC/dihedral_table_cut.cpp +++ b/src/USER-MISC/dihedral_table_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_table_cut.h b/src/USER-MISC/dihedral_table_cut.h index 443c2e2e39..99607a9e0b 100644 --- a/src/USER-MISC/dihedral_table_cut.h +++ b/src/USER-MISC/dihedral_table_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_accelerate_cos.cpp b/src/USER-MISC/fix_accelerate_cos.cpp index 2f059a777c..72a148a27e 100644 --- a/src/USER-MISC/fix_accelerate_cos.cpp +++ b/src/USER-MISC/fix_accelerate_cos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_accelerate_cos.h b/src/USER-MISC/fix_accelerate_cos.h index 403b53e009..cad4a94e2a 100644 --- a/src/USER-MISC/fix_accelerate_cos.h +++ b/src/USER-MISC/fix_accelerate_cos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_addtorque.cpp b/src/USER-MISC/fix_addtorque.cpp index c7f515fdd7..7c8e832673 100644 --- a/src/USER-MISC/fix_addtorque.cpp +++ b/src/USER-MISC/fix_addtorque.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_addtorque.h b/src/USER-MISC/fix_addtorque.h index 74c2ed6779..74f6fa2495 100644 --- a/src/USER-MISC/fix_addtorque.h +++ b/src/USER-MISC/fix_addtorque.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ave_correlate_long.cpp b/src/USER-MISC/fix_ave_correlate_long.cpp index f3148d04f2..b45823d509 100644 --- a/src/USER-MISC/fix_ave_correlate_long.cpp +++ b/src/USER-MISC/fix_ave_correlate_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ave_correlate_long.h b/src/USER-MISC/fix_ave_correlate_long.h index 946fe3b8aa..b62c6aefcb 100644 --- a/src/USER-MISC/fix_ave_correlate_long.h +++ b/src/USER-MISC/fix_ave_correlate_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_electron_stopping.cpp b/src/USER-MISC/fix_electron_stopping.cpp index 8a2106c8ee..e6aedb014b 100644 --- a/src/USER-MISC/fix_electron_stopping.cpp +++ b/src/USER-MISC/fix_electron_stopping.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_electron_stopping.h b/src/USER-MISC/fix_electron_stopping.h index 8eeaf31476..f978164b67 100644 --- a/src/USER-MISC/fix_electron_stopping.h +++ b/src/USER-MISC/fix_electron_stopping.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp index 80cdb6ac1a..35ead3397c 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.cpp +++ b/src/USER-MISC/fix_electron_stopping_fit.cpp @@ -1,7 +1,7 @@ // clang-format off /* --------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_electron_stopping_fit.h b/src/USER-MISC/fix_electron_stopping_fit.h index b58e679676..304ea79cfa 100644 --- a/src/USER-MISC/fix_electron_stopping_fit.h +++ b/src/USER-MISC/fix_electron_stopping_fit.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ffl.cpp b/src/USER-MISC/fix_ffl.cpp index 08ae59a532..fc7c986ce3 100644 --- a/src/USER-MISC/fix_ffl.cpp +++ b/src/USER-MISC/fix_ffl.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ffl.h b/src/USER-MISC/fix_ffl.h index 5739ae3a30..26e076cb8b 100644 --- a/src/USER-MISC/fix_ffl.h +++ b/src/USER-MISC/fix_ffl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_filter_corotate.cpp b/src/USER-MISC/fix_filter_corotate.cpp index 557ade3443..a398491df5 100644 --- a/src/USER-MISC/fix_filter_corotate.cpp +++ b/src/USER-MISC/fix_filter_corotate.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_filter_corotate.h b/src/USER-MISC/fix_filter_corotate.h index dcf547c159..d0af7bc2db 100644 --- a/src/USER-MISC/fix_filter_corotate.h +++ b/src/USER-MISC/fix_filter_corotate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_flow_gauss.cpp b/src/USER-MISC/fix_flow_gauss.cpp index 405081f61a..1a48488ab6 100644 --- a/src/USER-MISC/fix_flow_gauss.cpp +++ b/src/USER-MISC/fix_flow_gauss.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_flow_gauss.h b/src/USER-MISC/fix_flow_gauss.h index 7f1def4b57..9ca12b61cc 100644 --- a/src/USER-MISC/fix_flow_gauss.h +++ b/src/USER-MISC/fix_flow_gauss.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp index 0049f4f2b3..782ea89792 100644 --- a/src/USER-MISC/fix_gle.cpp +++ b/src/USER-MISC/fix_gle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_gle.h b/src/USER-MISC/fix_gle.h index 509dada6ef..17150ea2be 100644 --- a/src/USER-MISC/fix_gle.h +++ b/src/USER-MISC/fix_gle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_grem.cpp b/src/USER-MISC/fix_grem.cpp index 6f3c3b8300..07b8051225 100644 --- a/src/USER-MISC/fix_grem.cpp +++ b/src/USER-MISC/fix_grem.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_grem.h b/src/USER-MISC/fix_grem.h index 77fd67e1b7..71dd5d939d 100644 --- a/src/USER-MISC/fix_grem.h +++ b/src/USER-MISC/fix_grem.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_imd.cpp b/src/USER-MISC/fix_imd.cpp index 2151024fea..199cabc644 100644 --- a/src/USER-MISC/fix_imd.cpp +++ b/src/USER-MISC/fix_imd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_imd.h b/src/USER-MISC/fix_imd.h index 9a56b778f8..3c4e66f50a 100644 --- a/src/USER-MISC/fix_imd.h +++ b/src/USER-MISC/fix_imd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ipi.cpp b/src/USER-MISC/fix_ipi.cpp index e10967af4d..277ddc8489 100644 --- a/src/USER-MISC/fix_ipi.cpp +++ b/src/USER-MISC/fix_ipi.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ipi.h b/src/USER-MISC/fix_ipi.h index 8474f9f397..443dbc8780 100644 --- a/src/USER-MISC/fix_ipi.h +++ b/src/USER-MISC/fix_ipi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_momentum_chunk.cpp b/src/USER-MISC/fix_momentum_chunk.cpp index 439f24910e..06d2137d84 100644 --- a/src/USER-MISC/fix_momentum_chunk.cpp +++ b/src/USER-MISC/fix_momentum_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_momentum_chunk.h b/src/USER-MISC/fix_momentum_chunk.h index 5d3b93e22b..d290582187 100644 --- a/src/USER-MISC/fix_momentum_chunk.h +++ b/src/USER-MISC/fix_momentum_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_npt_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp index f2f68b0978..2390872631 100644 --- a/src/USER-MISC/fix_npt_cauchy.cpp +++ b/src/USER-MISC/fix_npt_cauchy.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_npt_cauchy.h b/src/USER-MISC/fix_npt_cauchy.h index 91b0456782..1348b1bce4 100644 --- a/src/USER-MISC/fix_npt_cauchy.h +++ b/src/USER-MISC/fix_npt_cauchy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_nvk.cpp b/src/USER-MISC/fix_nvk.cpp index 510cfe2bf8..1f4c76febc 100644 --- a/src/USER-MISC/fix_nvk.cpp +++ b/src/USER-MISC/fix_nvk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_nvk.h b/src/USER-MISC/fix_nvk.h index b89fc9778d..90162e2fc0 100644 --- a/src/USER-MISC/fix_nvk.h +++ b/src/USER-MISC/fix_nvk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_orient_eco.cpp b/src/USER-MISC/fix_orient_eco.cpp index d54f35f082..6ec4e278ec 100644 --- a/src/USER-MISC/fix_orient_eco.cpp +++ b/src/USER-MISC/fix_orient_eco.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratdir_veces + https://www.lammps.org/, Sandia National Laboratdir_veces Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_orient_eco.h b/src/USER-MISC/fix_orient_eco.h index 9a1a5df67c..d8e593a0ea 100644 --- a/src/USER-MISC/fix_orient_eco.h +++ b/src/USER-MISC/fix_orient_eco.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_pafi.cpp b/src/USER-MISC/fix_pafi.cpp index ba19d0c1ee..eea8a2c1d3 100644 --- a/src/USER-MISC/fix_pafi.cpp +++ b/src/USER-MISC/fix_pafi.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_pafi.h b/src/USER-MISC/fix_pafi.h index b6f95a0374..32942bc1e1 100644 --- a/src/USER-MISC/fix_pafi.h +++ b/src/USER-MISC/fix_pafi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_pimd.cpp b/src/USER-MISC/fix_pimd.cpp index a73470bea9..ce1d41302f 100644 --- a/src/USER-MISC/fix_pimd.cpp +++ b/src/USER-MISC/fix_pimd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_pimd.h b/src/USER-MISC/fix_pimd.h index d2c1d91749..2c13663f23 100644 --- a/src/USER-MISC/fix_pimd.h +++ b/src/USER-MISC/fix_pimd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp index e6f97cb75a..5c49878998 100644 --- a/src/USER-MISC/fix_rhok.cpp +++ b/src/USER-MISC/fix_rhok.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/USER-MISC/fix_rhok.h b/src/USER-MISC/fix_rhok.h index 6398951651..1a69c7a24e 100644 --- a/src/USER-MISC/fix_rhok.h +++ b/src/USER-MISC/fix_rhok.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/USER-MISC/fix_smd.cpp b/src/USER-MISC/fix_smd.cpp index 30a9c23fbf..047f40c2a3 100644 --- a/src/USER-MISC/fix_smd.cpp +++ b/src/USER-MISC/fix_smd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_smd.h b/src/USER-MISC/fix_smd.h index 54ad5bc11e..d26ecd7600 100644 --- a/src/USER-MISC/fix_smd.h +++ b/src/USER-MISC/fix_smd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp index 05d49508da..fb502febaf 100644 --- a/src/USER-MISC/fix_srp.cpp +++ b/src/USER-MISC/fix_srp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_srp.h b/src/USER-MISC/fix_srp.h index 8b1a615128..2167a27340 100644 --- a/src/USER-MISC/fix_srp.h +++ b/src/USER-MISC/fix_srp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ti_spring.cpp b/src/USER-MISC/fix_ti_spring.cpp index c789ec3cf0..c6a3ed47ea 100644 --- a/src/USER-MISC/fix_ti_spring.cpp +++ b/src/USER-MISC/fix_ti_spring.cpp @@ -1,7 +1,7 @@ // clang-format off /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ti_spring.h b/src/USER-MISC/fix_ti_spring.h index e6441d643a..0900a71dee 100644 --- a/src/USER-MISC/fix_ti_spring.h +++ b/src/USER-MISC/fix_ti_spring.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp index 77ab15f41e..211b2eadb2 100644 --- a/src/USER-MISC/fix_ttm_mod.cpp +++ b/src/USER-MISC/fix_ttm_mod.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ttm_mod.h b/src/USER-MISC/fix_ttm_mod.h index 8c12eadb7b..c14f6ee4e0 100644 --- a/src/USER-MISC/fix_ttm_mod.h +++ b/src/USER-MISC/fix_ttm_mod.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_ees.cpp b/src/USER-MISC/fix_wall_ees.cpp index f7e949aff5..c224e59d12 100644 --- a/src/USER-MISC/fix_wall_ees.cpp +++ b/src/USER-MISC/fix_wall_ees.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_ees.h b/src/USER-MISC/fix_wall_ees.h index e37b6d7261..5bfb821c43 100644 --- a/src/USER-MISC/fix_wall_ees.h +++ b/src/USER-MISC/fix_wall_ees.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_reflect_stochastic.cpp b/src/USER-MISC/fix_wall_reflect_stochastic.cpp index 12cc9718f0..5f3ebfa959 100644 --- a/src/USER-MISC/fix_wall_reflect_stochastic.cpp +++ b/src/USER-MISC/fix_wall_reflect_stochastic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_reflect_stochastic.h b/src/USER-MISC/fix_wall_reflect_stochastic.h index 87ff234c19..b895a569f0 100644 --- a/src/USER-MISC/fix_wall_reflect_stochastic.h +++ b/src/USER-MISC/fix_wall_reflect_stochastic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_region_ees.cpp b/src/USER-MISC/fix_wall_region_ees.cpp index b56833e2a8..81a67e8e58 100644 --- a/src/USER-MISC/fix_wall_region_ees.cpp +++ b/src/USER-MISC/fix_wall_region_ees.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_region_ees.h b/src/USER-MISC/fix_wall_region_ees.h index c728a6808c..b34e8238a8 100644 --- a/src/USER-MISC/fix_wall_region_ees.h +++ b/src/USER-MISC/fix_wall_region_ees.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_cossq.cpp b/src/USER-MISC/improper_cossq.cpp index c2f4906cf8..2952a15d8b 100644 --- a/src/USER-MISC/improper_cossq.cpp +++ b/src/USER-MISC/improper_cossq.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_cossq.h b/src/USER-MISC/improper_cossq.h index 081945b04f..fd22e438ce 100644 --- a/src/USER-MISC/improper_cossq.h +++ b/src/USER-MISC/improper_cossq.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_distance.cpp b/src/USER-MISC/improper_distance.cpp index 06d8138f82..189440e318 100644 --- a/src/USER-MISC/improper_distance.cpp +++ b/src/USER-MISC/improper_distance.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_distance.h b/src/USER-MISC/improper_distance.h index c8ee2a7c8d..fbf8060c9f 100644 --- a/src/USER-MISC/improper_distance.h +++ b/src/USER-MISC/improper_distance.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp index 36265519ef..eeb1cbb7dc 100644 --- a/src/USER-MISC/improper_fourier.cpp +++ b/src/USER-MISC/improper_fourier.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_fourier.h b/src/USER-MISC/improper_fourier.h index ca0417b694..25d03e623b 100644 --- a/src/USER-MISC/improper_fourier.h +++ b/src/USER-MISC/improper_fourier.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_ring.cpp b/src/USER-MISC/improper_ring.cpp index f29cafbb29..36de27804b 100644 --- a/src/USER-MISC/improper_ring.cpp +++ b/src/USER-MISC/improper_ring.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_ring.h b/src/USER-MISC/improper_ring.h index 45b8d6086d..f428a7bfd6 100644 --- a/src/USER-MISC/improper_ring.h +++ b/src/USER-MISC/improper_ring.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index 1e6f169048..46d782e899 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h index 32594c9110..2a1e700d29 100644 --- a/src/USER-MISC/pair_agni.h +++ b/src/USER-MISC/pair_agni.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_buck_mdf.cpp b/src/USER-MISC/pair_buck_mdf.cpp index 3693cf47b4..cea3399ef1 100644 --- a/src/USER-MISC/pair_buck_mdf.cpp +++ b/src/USER-MISC/pair_buck_mdf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_buck_mdf.h b/src/USER-MISC/pair_buck_mdf.h index ae92f89e20..0718fbaf71 100644 --- a/src/USER-MISC/pair_buck_mdf.h +++ b/src/USER-MISC/pair_buck_mdf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index bcf88d81f7..77bb7dc326 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h index ef36f38494..e1c87525ed 100644 --- a/src/USER-MISC/pair_cosine_squared.h +++ b/src/USER-MISC/pair_cosine_squared.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_diel.cpp b/src/USER-MISC/pair_coul_diel.cpp index 77f2539101..4f45858725 100644 --- a/src/USER-MISC/pair_coul_diel.cpp +++ b/src/USER-MISC/pair_coul_diel.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_diel.h b/src/USER-MISC/pair_coul_diel.h index 78f3003912..f15b300fb8 100644 --- a/src/USER-MISC/pair_coul_diel.h +++ b/src/USER-MISC/pair_coul_diel.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_shield.cpp b/src/USER-MISC/pair_coul_shield.cpp index 0acfa39b7a..2cda85ead6 100644 --- a/src/USER-MISC/pair_coul_shield.cpp +++ b/src/USER-MISC/pair_coul_shield.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_shield.h b/src/USER-MISC/pair_coul_shield.h index 54747c8e00..4413732577 100644 --- a/src/USER-MISC/pair_coul_shield.h +++ b/src/USER-MISC/pair_coul_shield.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_slater_cut.cpp b/src/USER-MISC/pair_coul_slater_cut.cpp index 6c6d27300a..eca5d5dd63 100644 --- a/src/USER-MISC/pair_coul_slater_cut.cpp +++ b/src/USER-MISC/pair_coul_slater_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_slater_cut.h b/src/USER-MISC/pair_coul_slater_cut.h index 0f59e50730..4fc43f97e0 100644 --- a/src/USER-MISC/pair_coul_slater_cut.h +++ b/src/USER-MISC/pair_coul_slater_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_slater_long.cpp b/src/USER-MISC/pair_coul_slater_long.cpp index bddc247afe..605305a7ef 100644 --- a/src/USER-MISC/pair_coul_slater_long.cpp +++ b/src/USER-MISC/pair_coul_slater_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_slater_long.h b/src/USER-MISC/pair_coul_slater_long.h index e37e3eb18d..eaa99a9729 100644 --- a/src/USER-MISC/pair_coul_slater_long.h +++ b/src/USER-MISC/pair_coul_slater_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_dpd_ext.cpp b/src/USER-MISC/pair_dpd_ext.cpp index 94f9b76a7f..82e0cde0d6 100644 --- a/src/USER-MISC/pair_dpd_ext.cpp +++ b/src/USER-MISC/pair_dpd_ext.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_dpd_ext.h b/src/USER-MISC/pair_dpd_ext.h index 3b43a0d217..01436470b0 100644 --- a/src/USER-MISC/pair_dpd_ext.h +++ b/src/USER-MISC/pair_dpd_ext.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_dpd_ext_tstat.cpp b/src/USER-MISC/pair_dpd_ext_tstat.cpp index 748ae2893d..df012065d6 100644 --- a/src/USER-MISC/pair_dpd_ext_tstat.cpp +++ b/src/USER-MISC/pair_dpd_ext_tstat.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_dpd_ext_tstat.h b/src/USER-MISC/pair_dpd_ext_tstat.h index 51d7b6a044..09f5c9a801 100644 --- a/src/USER-MISC/pair_dpd_ext_tstat.h +++ b/src/USER-MISC/pair_dpd_ext_tstat.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index c3911a893f..97f5ca439e 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index bb1864ee8f..bd719e0b57 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp index 5f85291995..e6d5935d86 100644 --- a/src/USER-MISC/pair_e3b.cpp +++ b/src/USER-MISC/pair_e3b.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_e3b.h b/src/USER-MISC/pair_e3b.h index e436276fdb..f6cf916918 100644 --- a/src/USER-MISC/pair_e3b.h +++ b/src/USER-MISC/pair_e3b.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index e8c4cd2628..3f80609853 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_edip.h b/src/USER-MISC/pair_edip.h index 1f79983792..8ee3a74dd8 100644 --- a/src/USER-MISC/pair_edip.h +++ b/src/USER-MISC/pair_edip.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp index fa6007cde4..73cc1ef1f9 100644 --- a/src/USER-MISC/pair_edip_multi.cpp +++ b/src/USER-MISC/pair_edip_multi.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_edip_multi.h b/src/USER-MISC/pair_edip_multi.h index 789a5fb3c3..44921ebdba 100644 --- a/src/USER-MISC/pair_edip_multi.h +++ b/src/USER-MISC/pair_edip_multi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp index 95c826351b..554aafe8ee 100644 --- a/src/USER-MISC/pair_extep.cpp +++ b/src/USER-MISC/pair_extep.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_extep.h b/src/USER-MISC/pair_extep.h index b2f49a7b2b..6b1c925226 100644 --- a/src/USER-MISC/pair_extep.h +++ b/src/USER-MISC/pair_extep.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_gauss_cut.cpp b/src/USER-MISC/pair_gauss_cut.cpp index 2929e96778..99d3675f7b 100644 --- a/src/USER-MISC/pair_gauss_cut.cpp +++ b/src/USER-MISC/pair_gauss_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_gauss_cut.h b/src/USER-MISC/pair_gauss_cut.h index 04eaed9a5a..b0a05c179d 100644 --- a/src/USER-MISC/pair_gauss_cut.h +++ b/src/USER-MISC/pair_gauss_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index eb003cdbe1..8317567f69 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h index c86260eb64..952d6edb9b 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.h +++ b/src/USER-MISC/pair_ilp_graphene_hbn.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index 4fa8d89cf8..c5a2781762 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h index 64a5c06843..a87e8374ad 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp index 06f2ea593d..d5a60bd2c9 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.h b/src/USER-MISC/pair_kolmogorov_crespi_z.h index 0915b56c42..9db07b59f7 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.h +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp index c9a25b9e01..57e9535a1c 100644 --- a/src/USER-MISC/pair_lebedeva_z.cpp +++ b/src/USER-MISC/pair_lebedeva_z.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lebedeva_z.h b/src/USER-MISC/pair_lebedeva_z.h index 1ac0ce62ad..afe2ac1b81 100644 --- a/src/USER-MISC/pair_lebedeva_z.h +++ b/src/USER-MISC/pair_lebedeva_z.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp index e721a4952a..87f89c6780 100644 --- a/src/USER-MISC/pair_lennard_mdf.cpp +++ b/src/USER-MISC/pair_lennard_mdf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lennard_mdf.h b/src/USER-MISC/pair_lennard_mdf.h index 4c9e23acf1..96e7ccb5f7 100644 --- a/src/USER-MISC/pair_lennard_mdf.h +++ b/src/USER-MISC/pair_lennard_mdf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp index 9c26a206b7..d1051ecb11 100644 --- a/src/USER-MISC/pair_list.cpp +++ b/src/USER-MISC/pair_list.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_list.h b/src/USER-MISC/pair_list.h index e3bf59cce7..60fd3a7a24 100644 --- a/src/USER-MISC/pair_list.h +++ b/src/USER-MISC/pair_list.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_expand_coul_long.cpp b/src/USER-MISC/pair_lj_expand_coul_long.cpp index 9290bd4838..685871db3b 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.cpp +++ b/src/USER-MISC/pair_lj_expand_coul_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_expand_coul_long.h b/src/USER-MISC/pair_lj_expand_coul_long.h index 52d4c1adfd..6d5dddb69e 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.h +++ b/src/USER-MISC/pair_lj_expand_coul_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_mdf.cpp b/src/USER-MISC/pair_lj_mdf.cpp index b0edd2521c..eb435e3c65 100644 --- a/src/USER-MISC/pair_lj_mdf.cpp +++ b/src/USER-MISC/pair_lj_mdf.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_mdf.h b/src/USER-MISC/pair_lj_mdf.h index e04c44672e..777e935624 100644 --- a/src/USER-MISC/pair_lj_mdf.h +++ b/src/USER-MISC/pair_lj_mdf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp index 2814aef7d0..be18f50822 100644 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.h b/src/USER-MISC/pair_lj_sf_dipole_sf.h index 2ce4eca4f7..93d416ec60 100644 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.h +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp index c03987daf0..f5944ac826 100644 --- a/src/USER-MISC/pair_local_density.cpp +++ b/src/USER-MISC/pair_local_density.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_local_density.h b/src/USER-MISC/pair_local_density.h index 2998949ce9..ab968bdc4a 100644 --- a/src/USER-MISC/pair_local_density.h +++ b/src/USER-MISC/pair_local_density.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp index a4b24e4155..a63b61c7b2 100644 --- a/src/USER-MISC/pair_meam_spline.cpp +++ b/src/USER-MISC/pair_meam_spline.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_meam_spline.h b/src/USER-MISC/pair_meam_spline.h index 3f9fdd990e..c20077f2eb 100644 --- a/src/USER-MISC/pair_meam_spline.h +++ b/src/USER-MISC/pair_meam_spline.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp index f6d778464f..74437b70f6 100644 --- a/src/USER-MISC/pair_meam_sw_spline.cpp +++ b/src/USER-MISC/pair_meam_sw_spline.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_meam_sw_spline.h b/src/USER-MISC/pair_meam_sw_spline.h index 08ac4372b8..6f065f53f4 100644 --- a/src/USER-MISC/pair_meam_sw_spline.h +++ b/src/USER-MISC/pair_meam_sw_spline.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_momb.cpp b/src/USER-MISC/pair_momb.cpp index ecf6faff3c..2adb206308 100644 --- a/src/USER-MISC/pair_momb.cpp +++ b/src/USER-MISC/pair_momb.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_momb.h b/src/USER-MISC/pair_momb.h index 7dd1e02276..1116320ef0 100644 --- a/src/USER-MISC/pair_momb.h +++ b/src/USER-MISC/pair_momb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_morse_smooth_linear.cpp b/src/USER-MISC/pair_morse_smooth_linear.cpp index 86dc205f40..59949a7aed 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.cpp +++ b/src/USER-MISC/pair_morse_smooth_linear.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_morse_smooth_linear.h b/src/USER-MISC/pair_morse_smooth_linear.h index ea33a520cf..18f2767b5f 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.h +++ b/src/USER-MISC/pair_morse_smooth_linear.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp index 548748b233..c09d3726c2 100644 --- a/src/USER-MISC/pair_srp.cpp +++ b/src/USER-MISC/pair_srp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_srp.h b/src/USER-MISC/pair_srp.h index 7dccebdcf0..4c56edaaf3 100644 --- a/src/USER-MISC/pair_srp.h +++ b/src/USER-MISC/pair_srp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index 1471135d7a..016213e505 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_tersoff_table.h b/src/USER-MISC/pair_tersoff_table.h index 9fb0ec713a..662fd532b7 100644 --- a/src/USER-MISC/pair_tersoff_table.h +++ b/src/USER-MISC/pair_tersoff_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_wf_cut.cpp b/src/USER-MISC/pair_wf_cut.cpp index b939ddc7da..cf2813ab5a 100644 --- a/src/USER-MISC/pair_wf_cut.cpp +++ b/src/USER-MISC/pair_wf_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_wf_cut.h b/src/USER-MISC/pair_wf_cut.h index c480e1b9bc..132703ce29 100644 --- a/src/USER-MISC/pair_wf_cut.h +++ b/src/USER-MISC/pair_wf_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp index 14d7d4eee2..d50d0c6b4d 100644 --- a/src/USER-MISC/temper_grem.cpp +++ b/src/USER-MISC/temper_grem.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/temper_grem.h b/src/USER-MISC/temper_grem.h index 6e49480e03..cdcf6a26aa 100644 --- a/src/USER-MISC/temper_grem.h +++ b/src/USER-MISC/temper_grem.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index 676bdad7fb..700aa582db 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/temper_npt.h b/src/USER-MISC/temper_npt.h index e00d9de7d1..47eec7053b 100644 --- a/src/USER-MISC/temper_npt.h +++ b/src/USER-MISC/temper_npt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/angle_class2_p6.cpp b/src/USER-MOFFF/angle_class2_p6.cpp index 94864eca7b..ae5a6b0852 100644 --- a/src/USER-MOFFF/angle_class2_p6.cpp +++ b/src/USER-MOFFF/angle_class2_p6.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/angle_class2_p6.h b/src/USER-MOFFF/angle_class2_p6.h index 6e51905f87..fcefa99eb2 100644 --- a/src/USER-MOFFF/angle_class2_p6.h +++ b/src/USER-MOFFF/angle_class2_p6.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp index 37ee87f190..711db0373a 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.cpp +++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/angle_cosine_buck6d.h b/src/USER-MOFFF/angle_cosine_buck6d.h index 7b09cfaf5a..44d47ea39d 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.h +++ b/src/USER-MOFFF/angle_cosine_buck6d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/improper_inversion_harmonic.cpp b/src/USER-MOFFF/improper_inversion_harmonic.cpp index e9ead454e0..12494c805a 100644 --- a/src/USER-MOFFF/improper_inversion_harmonic.cpp +++ b/src/USER-MOFFF/improper_inversion_harmonic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/improper_inversion_harmonic.h b/src/USER-MOFFF/improper_inversion_harmonic.h index 86b5b9a59c..5ab8e78a3c 100644 --- a/src/USER-MOFFF/improper_inversion_harmonic.h +++ b/src/USER-MOFFF/improper_inversion_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp index c9f3d014fa..b480a04b04 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h index 251158a480..bce07e89f1 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp index bf0356d419..79849fad2a 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h index 93fb232af0..f25328d82e 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/dump_molfile.cpp b/src/USER-MOLFILE/dump_molfile.cpp index 9abfb38992..c1c4120405 100644 --- a/src/USER-MOLFILE/dump_molfile.cpp +++ b/src/USER-MOLFILE/dump_molfile.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/dump_molfile.h b/src/USER-MOLFILE/dump_molfile.h index ad09e96286..968ed783ca 100644 --- a/src/USER-MOLFILE/dump_molfile.h +++ b/src/USER-MOLFILE/dump_molfile.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/molfile_interface.cpp b/src/USER-MOLFILE/molfile_interface.cpp index 8f4b4dffbb..1cdc698a97 100644 --- a/src/USER-MOLFILE/molfile_interface.cpp +++ b/src/USER-MOLFILE/molfile_interface.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/molfile_interface.h b/src/USER-MOLFILE/molfile_interface.h index 18a43ebcdd..4be74d5cbe 100644 --- a/src/USER-MOLFILE/molfile_interface.h +++ b/src/USER-MOLFILE/molfile_interface.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/reader_molfile.cpp b/src/USER-MOLFILE/reader_molfile.cpp index 02d6e5440e..e04b615018 100644 --- a/src/USER-MOLFILE/reader_molfile.cpp +++ b/src/USER-MOLFILE/reader_molfile.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/reader_molfile.h b/src/USER-MOLFILE/reader_molfile.h index 7d04955bc8..1f7fead9c0 100644 --- a/src/USER-MOLFILE/reader_molfile.h +++ b/src/USER-MOLFILE/reader_molfile.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-NETCDF/README b/src/USER-NETCDF/README index fc2af83529..714cbc67d0 100644 --- a/src/USER-NETCDF/README +++ b/src/USER-NETCDF/README @@ -9,7 +9,7 @@ on your system. See lib/netcdf/README for additional details. PACKAGE DESCRIPTION ------------------- -This is a LAMMPS (https://lammps.sandia.gov/) dump style for output into a NetCDF +This is a LAMMPS (https://www.lammps.org/) dump style for output into a NetCDF database. The database format follows the AMBER NetCDF trajectory convention (http://ambermd.org/netcdf/nctraj.xhtml), but includes extensions to this convention. These extension are: diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp index 263aa39753..e13bea910f 100644 --- a/src/USER-NETCDF/dump_netcdf.cpp +++ b/src/USER-NETCDF/dump_netcdf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-NETCDF/dump_netcdf.h b/src/USER-NETCDF/dump_netcdf.h index 310c88d5fa..dd9c50873e 100644 --- a/src/USER-NETCDF/dump_netcdf.h +++ b/src/USER-NETCDF/dump_netcdf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.cpp b/src/USER-NETCDF/dump_netcdf_mpiio.cpp index 08cbed3b6c..bf5b1a26ca 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.cpp +++ b/src/USER-NETCDF/dump_netcdf_mpiio.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.h b/src/USER-NETCDF/dump_netcdf_mpiio.h index eb1e12648f..56c07fc3d3 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.h +++ b/src/USER-NETCDF/dump_netcdf_mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_charmm_omp.cpp b/src/USER-OMP/angle_charmm_omp.cpp index 2d4493c6b0..1c84828c63 100644 --- a/src/USER-OMP/angle_charmm_omp.cpp +++ b/src/USER-OMP/angle_charmm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_charmm_omp.h b/src/USER-OMP/angle_charmm_omp.h index e92e49fd2e..80e3777071 100644 --- a/src/USER-OMP/angle_charmm_omp.h +++ b/src/USER-OMP/angle_charmm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_class2_omp.cpp b/src/USER-OMP/angle_class2_omp.cpp index bc006b3541..02ad63cd56 100644 --- a/src/USER-OMP/angle_class2_omp.cpp +++ b/src/USER-OMP/angle_class2_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_class2_omp.h b/src/USER-OMP/angle_class2_omp.h index aa93a646ae..03ab80ce23 100644 --- a/src/USER-OMP/angle_class2_omp.h +++ b/src/USER-OMP/angle_class2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_delta_omp.cpp b/src/USER-OMP/angle_cosine_delta_omp.cpp index a28165d706..e60d0748df 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.cpp +++ b/src/USER-OMP/angle_cosine_delta_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_delta_omp.h b/src/USER-OMP/angle_cosine_delta_omp.h index 86bca4596e..5cd17c5c17 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.h +++ b/src/USER-OMP/angle_cosine_delta_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_omp.cpp b/src/USER-OMP/angle_cosine_omp.cpp index 93af190273..d0c27dfab0 100644 --- a/src/USER-OMP/angle_cosine_omp.cpp +++ b/src/USER-OMP/angle_cosine_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_omp.h b/src/USER-OMP/angle_cosine_omp.h index 9550b6f362..a02f5340ff 100644 --- a/src/USER-OMP/angle_cosine_omp.h +++ b/src/USER-OMP/angle_cosine_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_periodic_omp.cpp b/src/USER-OMP/angle_cosine_periodic_omp.cpp index 6b6a220a26..58db02d6f7 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.cpp +++ b/src/USER-OMP/angle_cosine_periodic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_periodic_omp.h b/src/USER-OMP/angle_cosine_periodic_omp.h index 6bd6cb2f58..30507be888 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.h +++ b/src/USER-OMP/angle_cosine_periodic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp index 5111c82f3d..f2abf1f1b0 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.h b/src/USER-OMP/angle_cosine_shift_exp_omp.h index 1c8ed89461..e8003e6168 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.h +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_shift_omp.cpp b/src/USER-OMP/angle_cosine_shift_omp.cpp index 222f6152af..4d6e1ab81a 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_shift_omp.h b/src/USER-OMP/angle_cosine_shift_omp.h index 1a26a3bb45..2502534c28 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.h +++ b/src/USER-OMP/angle_cosine_shift_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_squared_omp.cpp b/src/USER-OMP/angle_cosine_squared_omp.cpp index ba58e0b6d0..65b73216c7 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.cpp +++ b/src/USER-OMP/angle_cosine_squared_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_squared_omp.h b/src/USER-OMP/angle_cosine_squared_omp.h index 7ed30831f5..028fe66be3 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.h +++ b/src/USER-OMP/angle_cosine_squared_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_dipole_omp.cpp b/src/USER-OMP/angle_dipole_omp.cpp index 3d23285697..4ff307f77f 100644 --- a/src/USER-OMP/angle_dipole_omp.cpp +++ b/src/USER-OMP/angle_dipole_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_dipole_omp.h b/src/USER-OMP/angle_dipole_omp.h index 93b89064ca..fd3376d80f 100644 --- a/src/USER-OMP/angle_dipole_omp.h +++ b/src/USER-OMP/angle_dipole_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_fourier_omp.cpp b/src/USER-OMP/angle_fourier_omp.cpp index cb83a39c56..d7a05f6850 100644 --- a/src/USER-OMP/angle_fourier_omp.cpp +++ b/src/USER-OMP/angle_fourier_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_fourier_omp.h b/src/USER-OMP/angle_fourier_omp.h index 2a8bca91f1..94ea79aaa0 100644 --- a/src/USER-OMP/angle_fourier_omp.h +++ b/src/USER-OMP/angle_fourier_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_fourier_simple_omp.cpp b/src/USER-OMP/angle_fourier_simple_omp.cpp index 42201c7603..b6318f306b 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.cpp +++ b/src/USER-OMP/angle_fourier_simple_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_fourier_simple_omp.h b/src/USER-OMP/angle_fourier_simple_omp.h index 5f39178604..43893732d3 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.h +++ b/src/USER-OMP/angle_fourier_simple_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_harmonic_omp.cpp b/src/USER-OMP/angle_harmonic_omp.cpp index f4529f96e9..2d1a34570d 100644 --- a/src/USER-OMP/angle_harmonic_omp.cpp +++ b/src/USER-OMP/angle_harmonic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_harmonic_omp.h b/src/USER-OMP/angle_harmonic_omp.h index cc3811e0df..4e292deed9 100644 --- a/src/USER-OMP/angle_harmonic_omp.h +++ b/src/USER-OMP/angle_harmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_quartic_omp.cpp b/src/USER-OMP/angle_quartic_omp.cpp index 0949323ac6..3770319323 100644 --- a/src/USER-OMP/angle_quartic_omp.cpp +++ b/src/USER-OMP/angle_quartic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_quartic_omp.h b/src/USER-OMP/angle_quartic_omp.h index 9ca2a2bfa3..a2bb6666ea 100644 --- a/src/USER-OMP/angle_quartic_omp.h +++ b/src/USER-OMP/angle_quartic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_sdk_omp.cpp b/src/USER-OMP/angle_sdk_omp.cpp index cb4b4ad532..8fcfb3df08 100644 --- a/src/USER-OMP/angle_sdk_omp.cpp +++ b/src/USER-OMP/angle_sdk_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_sdk_omp.h b/src/USER-OMP/angle_sdk_omp.h index 99e30a8108..1c32222488 100644 --- a/src/USER-OMP/angle_sdk_omp.h +++ b/src/USER-OMP/angle_sdk_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_table_omp.cpp b/src/USER-OMP/angle_table_omp.cpp index 8148d8ef8f..892f9295a5 100644 --- a/src/USER-OMP/angle_table_omp.cpp +++ b/src/USER-OMP/angle_table_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_table_omp.h b/src/USER-OMP/angle_table_omp.h index 2c5b9df1cd..1e8a55c56a 100644 --- a/src/USER-OMP/angle_table_omp.h +++ b/src/USER-OMP/angle_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_class2_omp.cpp b/src/USER-OMP/bond_class2_omp.cpp index 18528306ed..170e97d13d 100644 --- a/src/USER-OMP/bond_class2_omp.cpp +++ b/src/USER-OMP/bond_class2_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_class2_omp.h b/src/USER-OMP/bond_class2_omp.h index cf39d113bb..0a868c6ef4 100644 --- a/src/USER-OMP/bond_class2_omp.h +++ b/src/USER-OMP/bond_class2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_fene_expand_omp.cpp b/src/USER-OMP/bond_fene_expand_omp.cpp index 708d2be422..56ea5b52a0 100644 --- a/src/USER-OMP/bond_fene_expand_omp.cpp +++ b/src/USER-OMP/bond_fene_expand_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_fene_expand_omp.h b/src/USER-OMP/bond_fene_expand_omp.h index fe7a5edf2a..e44444dd06 100644 --- a/src/USER-OMP/bond_fene_expand_omp.h +++ b/src/USER-OMP/bond_fene_expand_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_fene_omp.cpp b/src/USER-OMP/bond_fene_omp.cpp index b81f36a00c..57afe43a18 100644 --- a/src/USER-OMP/bond_fene_omp.cpp +++ b/src/USER-OMP/bond_fene_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_fene_omp.h b/src/USER-OMP/bond_fene_omp.h index 9714831ccc..65ef8e993d 100644 --- a/src/USER-OMP/bond_fene_omp.h +++ b/src/USER-OMP/bond_fene_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index 7946d2c5cb..bba8f15230 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_gromos_omp.h b/src/USER-OMP/bond_gromos_omp.h index 99d26fde3f..8077dad2ba 100644 --- a/src/USER-OMP/bond_gromos_omp.h +++ b/src/USER-OMP/bond_gromos_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_omp.cpp b/src/USER-OMP/bond_harmonic_omp.cpp index 217ee20e15..5ad816bf1b 100644 --- a/src/USER-OMP/bond_harmonic_omp.cpp +++ b/src/USER-OMP/bond_harmonic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_omp.h b/src/USER-OMP/bond_harmonic_omp.h index 9b18c18c5a..eab41e6515 100644 --- a/src/USER-OMP/bond_harmonic_omp.h +++ b/src/USER-OMP/bond_harmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp index b06e8d2201..3d462a8305 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.h b/src/USER-OMP/bond_harmonic_shift_cut_omp.h index 4a461167ba..3f467b943d 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.h +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_shift_omp.cpp b/src/USER-OMP/bond_harmonic_shift_omp.cpp index 176d33cf4b..567287bcc7 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_shift_omp.h b/src/USER-OMP/bond_harmonic_shift_omp.h index f3272cb73d..b7004b7d14 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.h +++ b/src/USER-OMP/bond_harmonic_shift_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_morse_omp.cpp b/src/USER-OMP/bond_morse_omp.cpp index 96d4dd6643..3e9c5a9b5b 100644 --- a/src/USER-OMP/bond_morse_omp.cpp +++ b/src/USER-OMP/bond_morse_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_morse_omp.h b/src/USER-OMP/bond_morse_omp.h index a4eeeba78b..2184488e0f 100644 --- a/src/USER-OMP/bond_morse_omp.h +++ b/src/USER-OMP/bond_morse_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_nonlinear_omp.cpp b/src/USER-OMP/bond_nonlinear_omp.cpp index 12499588c8..4a011a1f8a 100644 --- a/src/USER-OMP/bond_nonlinear_omp.cpp +++ b/src/USER-OMP/bond_nonlinear_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_nonlinear_omp.h b/src/USER-OMP/bond_nonlinear_omp.h index e44abaf40f..bdf496093f 100644 --- a/src/USER-OMP/bond_nonlinear_omp.h +++ b/src/USER-OMP/bond_nonlinear_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp index e520456de3..00e8357644 100644 --- a/src/USER-OMP/bond_quartic_omp.cpp +++ b/src/USER-OMP/bond_quartic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_quartic_omp.h b/src/USER-OMP/bond_quartic_omp.h index 6b97639c3d..169da27562 100644 --- a/src/USER-OMP/bond_quartic_omp.h +++ b/src/USER-OMP/bond_quartic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_table_omp.cpp b/src/USER-OMP/bond_table_omp.cpp index 71106c6a0d..faadca456a 100644 --- a/src/USER-OMP/bond_table_omp.cpp +++ b/src/USER-OMP/bond_table_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_table_omp.h b/src/USER-OMP/bond_table_omp.h index a0972d08cb..d6147709e3 100644 --- a/src/USER-OMP/bond_table_omp.h +++ b/src/USER-OMP/bond_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/USER-OMP/dihedral_charmm_omp.cpp index af5e1c27bd..4835669158 100644 --- a/src/USER-OMP/dihedral_charmm_omp.cpp +++ b/src/USER-OMP/dihedral_charmm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_charmm_omp.h b/src/USER-OMP/dihedral_charmm_omp.h index f2779d3d6b..b326cf9329 100644 --- a/src/USER-OMP/dihedral_charmm_omp.h +++ b/src/USER-OMP/dihedral_charmm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp index 19e0180615..2f922b0bdf 100644 --- a/src/USER-OMP/dihedral_class2_omp.cpp +++ b/src/USER-OMP/dihedral_class2_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_class2_omp.h b/src/USER-OMP/dihedral_class2_omp.h index 78a5183a90..f80dbafdec 100644 --- a/src/USER-OMP/dihedral_class2_omp.h +++ b/src/USER-OMP/dihedral_class2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp index d6a77556d6..b4dbc4538a 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h b/src/USER-OMP/dihedral_cosine_shift_exp_omp.h index 690f83e577..862a2d6428 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.h +++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_fourier_omp.cpp b/src/USER-OMP/dihedral_fourier_omp.cpp index 2584b02494..e735f01953 100644 --- a/src/USER-OMP/dihedral_fourier_omp.cpp +++ b/src/USER-OMP/dihedral_fourier_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_fourier_omp.h b/src/USER-OMP/dihedral_fourier_omp.h index 68e1f95eed..d493f4a2b9 100644 --- a/src/USER-OMP/dihedral_fourier_omp.h +++ b/src/USER-OMP/dihedral_fourier_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_harmonic_omp.cpp b/src/USER-OMP/dihedral_harmonic_omp.cpp index aa044ae6ec..c780bf0b30 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.cpp +++ b/src/USER-OMP/dihedral_harmonic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_harmonic_omp.h b/src/USER-OMP/dihedral_harmonic_omp.h index 166b23a023..5a29dbc647 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.h +++ b/src/USER-OMP/dihedral_harmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/USER-OMP/dihedral_helix_omp.cpp index c52ac3e257..a2f2778935 100644 --- a/src/USER-OMP/dihedral_helix_omp.cpp +++ b/src/USER-OMP/dihedral_helix_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_helix_omp.h b/src/USER-OMP/dihedral_helix_omp.h index 794388a989..1361519be2 100644 --- a/src/USER-OMP/dihedral_helix_omp.h +++ b/src/USER-OMP/dihedral_helix_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp index b331982f16..19519ea644 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp +++ b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.h b/src/USER-OMP/dihedral_multi_harmonic_omp.h index 586c444930..977915e2b2 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.h +++ b/src/USER-OMP/dihedral_multi_harmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/USER-OMP/dihedral_nharmonic_omp.cpp index 4ffde53efc..66f7ab5fe9 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.cpp +++ b/src/USER-OMP/dihedral_nharmonic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_nharmonic_omp.h b/src/USER-OMP/dihedral_nharmonic_omp.h index 74f3d1d436..f7bff45358 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.h +++ b/src/USER-OMP/dihedral_nharmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_opls_omp.cpp b/src/USER-OMP/dihedral_opls_omp.cpp index 7eb0e92564..e24d658350 100644 --- a/src/USER-OMP/dihedral_opls_omp.cpp +++ b/src/USER-OMP/dihedral_opls_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_opls_omp.h b/src/USER-OMP/dihedral_opls_omp.h index 87f57cb573..cec4229e09 100644 --- a/src/USER-OMP/dihedral_opls_omp.h +++ b/src/USER-OMP/dihedral_opls_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_quadratic_omp.cpp b/src/USER-OMP/dihedral_quadratic_omp.cpp index 448a518c28..30ab8ff413 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.cpp +++ b/src/USER-OMP/dihedral_quadratic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_quadratic_omp.h b/src/USER-OMP/dihedral_quadratic_omp.h index 0bdcfc14e5..9f31bc88ed 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.h +++ b/src/USER-OMP/dihedral_quadratic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_table_omp.cpp b/src/USER-OMP/dihedral_table_omp.cpp index e5170813a1..6e5ba8ec73 100644 --- a/src/USER-OMP/dihedral_table_omp.cpp +++ b/src/USER-OMP/dihedral_table_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_table_omp.h b/src/USER-OMP/dihedral_table_omp.h index 80a82226f9..b1a121e7be 100644 --- a/src/USER-OMP/dihedral_table_omp.h +++ b/src/USER-OMP/dihedral_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/domain_omp.cpp b/src/USER-OMP/domain_omp.cpp index 354795b9db..94a0b094a7 100644 --- a/src/USER-OMP/domain_omp.cpp +++ b/src/USER-OMP/domain_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp index a3c86253bb..5f47b03096 100644 --- a/src/USER-OMP/ewald_omp.cpp +++ b/src/USER-OMP/ewald_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/ewald_omp.h b/src/USER-OMP/ewald_omp.h index e5f97fdbff..6547b0fbf6 100644 --- a/src/USER-OMP/ewald_omp.h +++ b/src/USER-OMP/ewald_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/USER-OMP/fix_gravity_omp.cpp index 46eacc2e40..c9f9104547 100644 --- a/src/USER-OMP/fix_gravity_omp.cpp +++ b/src/USER-OMP/fix_gravity_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_gravity_omp.h b/src/USER-OMP/fix_gravity_omp.h index b9417ac24a..da7187202a 100644 --- a/src/USER-OMP/fix_gravity_omp.h +++ b/src/USER-OMP/fix_gravity_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp index a3c8dd36fe..50599b2669 100644 --- a/src/USER-OMP/fix_neigh_history_omp.cpp +++ b/src/USER-OMP/fix_neigh_history_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_neigh_history_omp.h b/src/USER-OMP/fix_neigh_history_omp.h index 6f6cf911c1..d373cff7c9 100644 --- a/src/USER-OMP/fix_neigh_history_omp.h +++ b/src/USER-OMP/fix_neigh_history_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_asphere_omp.cpp b/src/USER-OMP/fix_nh_asphere_omp.cpp index ae60473f2f..9325038790 100644 --- a/src/USER-OMP/fix_nh_asphere_omp.cpp +++ b/src/USER-OMP/fix_nh_asphere_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_asphere_omp.h b/src/USER-OMP/fix_nh_asphere_omp.h index b0a8ffeaec..d6332c2b03 100644 --- a/src/USER-OMP/fix_nh_asphere_omp.h +++ b/src/USER-OMP/fix_nh_asphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_omp.cpp b/src/USER-OMP/fix_nh_omp.cpp index d54fb35105..c2601c1b22 100644 --- a/src/USER-OMP/fix_nh_omp.cpp +++ b/src/USER-OMP/fix_nh_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_omp.h b/src/USER-OMP/fix_nh_omp.h index 867cdf37e1..2c16b18987 100644 --- a/src/USER-OMP/fix_nh_omp.h +++ b/src/USER-OMP/fix_nh_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_sphere_omp.cpp b/src/USER-OMP/fix_nh_sphere_omp.cpp index a3dc88df37..2c00a8ffb7 100644 --- a/src/USER-OMP/fix_nh_sphere_omp.cpp +++ b/src/USER-OMP/fix_nh_sphere_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_sphere_omp.h b/src/USER-OMP/fix_nh_sphere_omp.h index 685ba6e201..bbbae69bfa 100644 --- a/src/USER-OMP/fix_nh_sphere_omp.h +++ b/src/USER-OMP/fix_nh_sphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_asphere_omp.cpp b/src/USER-OMP/fix_nph_asphere_omp.cpp index 7c346efa1e..c7a28e84f4 100644 --- a/src/USER-OMP/fix_nph_asphere_omp.cpp +++ b/src/USER-OMP/fix_nph_asphere_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_asphere_omp.h b/src/USER-OMP/fix_nph_asphere_omp.h index 2203687a81..7cf5e817db 100644 --- a/src/USER-OMP/fix_nph_asphere_omp.h +++ b/src/USER-OMP/fix_nph_asphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_omp.cpp b/src/USER-OMP/fix_nph_omp.cpp index e559a83dfa..861d8f32ef 100644 --- a/src/USER-OMP/fix_nph_omp.cpp +++ b/src/USER-OMP/fix_nph_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_omp.h b/src/USER-OMP/fix_nph_omp.h index 17fd772305..3ad206c688 100644 --- a/src/USER-OMP/fix_nph_omp.h +++ b/src/USER-OMP/fix_nph_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_sphere_omp.cpp b/src/USER-OMP/fix_nph_sphere_omp.cpp index b99ceea61b..8f8aa32b09 100644 --- a/src/USER-OMP/fix_nph_sphere_omp.cpp +++ b/src/USER-OMP/fix_nph_sphere_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_sphere_omp.h b/src/USER-OMP/fix_nph_sphere_omp.h index 0877518d36..fec448374f 100644 --- a/src/USER-OMP/fix_nph_sphere_omp.h +++ b/src/USER-OMP/fix_nph_sphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_asphere_omp.cpp b/src/USER-OMP/fix_npt_asphere_omp.cpp index bc6d4e4a57..23b4111988 100644 --- a/src/USER-OMP/fix_npt_asphere_omp.cpp +++ b/src/USER-OMP/fix_npt_asphere_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_asphere_omp.h b/src/USER-OMP/fix_npt_asphere_omp.h index 117604de8b..17827c941a 100644 --- a/src/USER-OMP/fix_npt_asphere_omp.h +++ b/src/USER-OMP/fix_npt_asphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_omp.cpp b/src/USER-OMP/fix_npt_omp.cpp index c0f508daf4..4d618f8d6f 100644 --- a/src/USER-OMP/fix_npt_omp.cpp +++ b/src/USER-OMP/fix_npt_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_omp.h b/src/USER-OMP/fix_npt_omp.h index ca8f63c727..e6abd4a71c 100644 --- a/src/USER-OMP/fix_npt_omp.h +++ b/src/USER-OMP/fix_npt_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_sphere_omp.cpp b/src/USER-OMP/fix_npt_sphere_omp.cpp index 590405e924..b82747013c 100644 --- a/src/USER-OMP/fix_npt_sphere_omp.cpp +++ b/src/USER-OMP/fix_npt_sphere_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_sphere_omp.h b/src/USER-OMP/fix_npt_sphere_omp.h index e012b2d292..bdd7438418 100644 --- a/src/USER-OMP/fix_npt_sphere_omp.h +++ b/src/USER-OMP/fix_npt_sphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nve_omp.cpp b/src/USER-OMP/fix_nve_omp.cpp index 9190282623..1380d4ea18 100644 --- a/src/USER-OMP/fix_nve_omp.cpp +++ b/src/USER-OMP/fix_nve_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nve_omp.h b/src/USER-OMP/fix_nve_omp.h index d71afcedc0..8ad347a00e 100644 --- a/src/USER-OMP/fix_nve_omp.h +++ b/src/USER-OMP/fix_nve_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nve_sphere_omp.cpp b/src/USER-OMP/fix_nve_sphere_omp.cpp index 11a0b00ec2..ca7367bce0 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.cpp +++ b/src/USER-OMP/fix_nve_sphere_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nve_sphere_omp.h b/src/USER-OMP/fix_nve_sphere_omp.h index 2c7886cee8..60b3bd4e49 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.h +++ b/src/USER-OMP/fix_nve_sphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_asphere_omp.cpp b/src/USER-OMP/fix_nvt_asphere_omp.cpp index 088f217c0a..5ab29323bb 100644 --- a/src/USER-OMP/fix_nvt_asphere_omp.cpp +++ b/src/USER-OMP/fix_nvt_asphere_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_asphere_omp.h b/src/USER-OMP/fix_nvt_asphere_omp.h index 867ed7ae81..1e1e5c3198 100644 --- a/src/USER-OMP/fix_nvt_asphere_omp.h +++ b/src/USER-OMP/fix_nvt_asphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_omp.cpp b/src/USER-OMP/fix_nvt_omp.cpp index e5903591e6..fdcea48e15 100644 --- a/src/USER-OMP/fix_nvt_omp.cpp +++ b/src/USER-OMP/fix_nvt_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_omp.h b/src/USER-OMP/fix_nvt_omp.h index 50e34d58f6..94f05d0bcd 100644 --- a/src/USER-OMP/fix_nvt_omp.h +++ b/src/USER-OMP/fix_nvt_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp index 8c007a68b2..3a36b0eff5 100644 --- a/src/USER-OMP/fix_nvt_sllod_omp.cpp +++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_sphere_omp.cpp b/src/USER-OMP/fix_nvt_sphere_omp.cpp index f17b1ff98a..a3130c6ec4 100644 --- a/src/USER-OMP/fix_nvt_sphere_omp.cpp +++ b/src/USER-OMP/fix_nvt_sphere_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_sphere_omp.h b/src/USER-OMP/fix_nvt_sphere_omp.h index f72084d934..08f93740eb 100644 --- a/src/USER-OMP/fix_nvt_sphere_omp.h +++ b/src/USER-OMP/fix_nvt_sphere_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp index 7142063c94..eb19c3a2d2 100644 --- a/src/USER-OMP/fix_omp.cpp +++ b/src/USER-OMP/fix_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_omp.h b/src/USER-OMP/fix_omp.h index 1261415c15..3f62cb7876 100644 --- a/src/USER-OMP/fix_omp.h +++ b/src/USER-OMP/fix_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_peri_neigh_omp.cpp b/src/USER-OMP/fix_peri_neigh_omp.cpp index a5c0f1f115..e24a8ec838 100644 --- a/src/USER-OMP/fix_peri_neigh_omp.cpp +++ b/src/USER-OMP/fix_peri_neigh_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_peri_neigh_omp.h b/src/USER-OMP/fix_peri_neigh_omp.h index badb546e19..c7d4a6be57 100644 --- a/src/USER-OMP/fix_peri_neigh_omp.h +++ b/src/USER-OMP/fix_peri_neigh_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp index 189ef9a92c..7dd1bfbb69 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.cpp +++ b/src/USER-OMP/fix_qeq_comb_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_qeq_comb_omp.h b/src/USER-OMP/fix_qeq_comb_omp.h index d27f0ea506..e7de0d4fa5 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.h +++ b/src/USER-OMP/fix_qeq_comb_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp index 0326da8a37..91c61cc946 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.cpp +++ b/src/USER-OMP/fix_qeq_reax_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_qeq_reax_omp.h b/src/USER-OMP/fix_qeq_reax_omp.h index 1cc8dc9811..62855a6f78 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.h +++ b/src/USER-OMP/fix_qeq_reax_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp index f43903af11..d95585e0ac 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.cpp +++ b/src/USER-OMP/fix_rigid_nh_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nh_omp.h b/src/USER-OMP/fix_rigid_nh_omp.h index 54e3c47d09..d923257e2f 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.h +++ b/src/USER-OMP/fix_rigid_nh_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nph_omp.cpp b/src/USER-OMP/fix_rigid_nph_omp.cpp index 2c724025f9..7bbf0fad81 100644 --- a/src/USER-OMP/fix_rigid_nph_omp.cpp +++ b/src/USER-OMP/fix_rigid_nph_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nph_omp.h b/src/USER-OMP/fix_rigid_nph_omp.h index 3311a4fe3a..e0ac1a2156 100644 --- a/src/USER-OMP/fix_rigid_nph_omp.h +++ b/src/USER-OMP/fix_rigid_nph_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_npt_omp.cpp b/src/USER-OMP/fix_rigid_npt_omp.cpp index cc821a137c..c661d68482 100644 --- a/src/USER-OMP/fix_rigid_npt_omp.cpp +++ b/src/USER-OMP/fix_rigid_npt_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_npt_omp.h b/src/USER-OMP/fix_rigid_npt_omp.h index cc49583b77..9e6487fac7 100644 --- a/src/USER-OMP/fix_rigid_npt_omp.h +++ b/src/USER-OMP/fix_rigid_npt_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nve_omp.cpp b/src/USER-OMP/fix_rigid_nve_omp.cpp index 9bc136f5de..2073a3c924 100644 --- a/src/USER-OMP/fix_rigid_nve_omp.cpp +++ b/src/USER-OMP/fix_rigid_nve_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nve_omp.h b/src/USER-OMP/fix_rigid_nve_omp.h index a781fbe0e0..e3276b9974 100644 --- a/src/USER-OMP/fix_rigid_nve_omp.h +++ b/src/USER-OMP/fix_rigid_nve_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nvt_omp.cpp b/src/USER-OMP/fix_rigid_nvt_omp.cpp index 8c8d0a762a..141b6e57d3 100644 --- a/src/USER-OMP/fix_rigid_nvt_omp.cpp +++ b/src/USER-OMP/fix_rigid_nvt_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nvt_omp.h b/src/USER-OMP/fix_rigid_nvt_omp.h index 67a79eb7e0..06e71b7de5 100644 --- a/src/USER-OMP/fix_rigid_nvt_omp.h +++ b/src/USER-OMP/fix_rigid_nvt_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp index b8d6e0a210..97a2b50827 100644 --- a/src/USER-OMP/fix_rigid_omp.cpp +++ b/src/USER-OMP/fix_rigid_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_omp.h b/src/USER-OMP/fix_rigid_omp.h index 664b25d8f5..8b7354642c 100644 --- a/src/USER-OMP/fix_rigid_omp.h +++ b/src/USER-OMP/fix_rigid_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp index 12117c8de8..222ae054b3 100644 --- a/src/USER-OMP/fix_rigid_small_omp.cpp +++ b/src/USER-OMP/fix_rigid_small_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_small_omp.h b/src/USER-OMP/fix_rigid_small_omp.h index 44bad2cf35..fcbb78534d 100644 --- a/src/USER-OMP/fix_rigid_small_omp.h +++ b/src/USER-OMP/fix_rigid_small_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_class2_omp.cpp b/src/USER-OMP/improper_class2_omp.cpp index f5614d2f87..ae3bad0f19 100644 --- a/src/USER-OMP/improper_class2_omp.cpp +++ b/src/USER-OMP/improper_class2_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_class2_omp.h b/src/USER-OMP/improper_class2_omp.h index b00bf943bd..4930e5795d 100644 --- a/src/USER-OMP/improper_class2_omp.h +++ b/src/USER-OMP/improper_class2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/USER-OMP/improper_cossq_omp.cpp index 22149f24d0..0a41ec45e2 100644 --- a/src/USER-OMP/improper_cossq_omp.cpp +++ b/src/USER-OMP/improper_cossq_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_cossq_omp.h b/src/USER-OMP/improper_cossq_omp.h index 5c7a3605ae..98069222b3 100644 --- a/src/USER-OMP/improper_cossq_omp.h +++ b/src/USER-OMP/improper_cossq_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_cvff_omp.cpp b/src/USER-OMP/improper_cvff_omp.cpp index 62032f8426..cb71bb802b 100644 --- a/src/USER-OMP/improper_cvff_omp.cpp +++ b/src/USER-OMP/improper_cvff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_cvff_omp.h b/src/USER-OMP/improper_cvff_omp.h index bce6802959..b994ec0547 100644 --- a/src/USER-OMP/improper_cvff_omp.h +++ b/src/USER-OMP/improper_cvff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/USER-OMP/improper_fourier_omp.cpp index 9fdab02d9e..3f5e270633 100644 --- a/src/USER-OMP/improper_fourier_omp.cpp +++ b/src/USER-OMP/improper_fourier_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_fourier_omp.h b/src/USER-OMP/improper_fourier_omp.h index 284b0d44b1..734b17e101 100644 --- a/src/USER-OMP/improper_fourier_omp.h +++ b/src/USER-OMP/improper_fourier_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_harmonic_omp.cpp b/src/USER-OMP/improper_harmonic_omp.cpp index cc02c9bbc8..5b96aad793 100644 --- a/src/USER-OMP/improper_harmonic_omp.cpp +++ b/src/USER-OMP/improper_harmonic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_harmonic_omp.h b/src/USER-OMP/improper_harmonic_omp.h index f5f7345376..78eb32e505 100644 --- a/src/USER-OMP/improper_harmonic_omp.h +++ b/src/USER-OMP/improper_harmonic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_ring_omp.cpp b/src/USER-OMP/improper_ring_omp.cpp index 7fc212e42b..1be36ac71c 100644 --- a/src/USER-OMP/improper_ring_omp.cpp +++ b/src/USER-OMP/improper_ring_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_ring_omp.h b/src/USER-OMP/improper_ring_omp.h index aa6fd78cda..9199830be7 100644 --- a/src/USER-OMP/improper_ring_omp.h +++ b/src/USER-OMP/improper_ring_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp index 11fe4f26c1..cfd9778be0 100644 --- a/src/USER-OMP/improper_umbrella_omp.cpp +++ b/src/USER-OMP/improper_umbrella_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_umbrella_omp.h b/src/USER-OMP/improper_umbrella_omp.h index abece64e7d..17dd81ca80 100644 --- a/src/USER-OMP/improper_umbrella_omp.h +++ b/src/USER-OMP/improper_umbrella_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp index c87514123e..6e67b3e1be 100644 --- a/src/USER-OMP/msm_cg_omp.cpp +++ b/src/USER-OMP/msm_cg_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/msm_cg_omp.h b/src/USER-OMP/msm_cg_omp.h index 17682e3806..ae38dc8027 100644 --- a/src/USER-OMP/msm_cg_omp.h +++ b/src/USER-OMP/msm_cg_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/msm_omp.cpp b/src/USER-OMP/msm_omp.cpp index 840c924258..f4b298cc10 100644 --- a/src/USER-OMP/msm_omp.cpp +++ b/src/USER-OMP/msm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/msm_omp.h b/src/USER-OMP/msm_omp.h index 983258625b..3beaab4bcd 100644 --- a/src/USER-OMP/msm_omp.h +++ b/src/USER-OMP/msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp index 1cc90f3724..b821ee85f7 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp +++ b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.h b/src/USER-OMP/npair_full_bin_atomonly_omp.h index a5b51f5e9c..2cdc5d086d 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.h +++ b/src/USER-OMP/npair_full_bin_atomonly_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.cpp b/src/USER-OMP/npair_full_bin_ghost_omp.cpp index 4ab8959e00..f014170546 100644 --- a/src/USER-OMP/npair_full_bin_ghost_omp.cpp +++ b/src/USER-OMP/npair_full_bin_ghost_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.h b/src/USER-OMP/npair_full_bin_ghost_omp.h index fa0a56f0c4..0483cf7575 100644 --- a/src/USER-OMP/npair_full_bin_ghost_omp.h +++ b/src/USER-OMP/npair_full_bin_ghost_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_omp.cpp b/src/USER-OMP/npair_full_bin_omp.cpp index 97b95299a3..106f430776 100644 --- a/src/USER-OMP/npair_full_bin_omp.cpp +++ b/src/USER-OMP/npair_full_bin_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_omp.h b/src/USER-OMP/npair_full_bin_omp.h index 631449a6f5..f701556950 100644 --- a/src/USER-OMP/npair_full_bin_omp.h +++ b/src/USER-OMP/npair_full_bin_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_multi_old_omp.cpp b/src/USER-OMP/npair_full_multi_old_omp.cpp index 459d1f38a8..6480c55d59 100644 --- a/src/USER-OMP/npair_full_multi_old_omp.cpp +++ b/src/USER-OMP/npair_full_multi_old_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_multi_old_omp.h b/src/USER-OMP/npair_full_multi_old_omp.h index 964e2d98bb..0b28db12d6 100644 --- a/src/USER-OMP/npair_full_multi_old_omp.h +++ b/src/USER-OMP/npair_full_multi_old_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_multi_omp.cpp b/src/USER-OMP/npair_full_multi_omp.cpp index 95fd0fa12b..e66d736c7f 100644 --- a/src/USER-OMP/npair_full_multi_omp.cpp +++ b/src/USER-OMP/npair_full_multi_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_multi_omp.h b/src/USER-OMP/npair_full_multi_omp.h index 954742fb03..8ee3cadbc8 100644 --- a/src/USER-OMP/npair_full_multi_omp.h +++ b/src/USER-OMP/npair_full_multi_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp index ef13e3edba..ba268bf193 100644 --- a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp +++ b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.h b/src/USER-OMP/npair_full_nsq_ghost_omp.h index 991bd64d13..b34d1fb74d 100644 --- a/src/USER-OMP/npair_full_nsq_ghost_omp.h +++ b/src/USER-OMP/npair_full_nsq_ghost_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_nsq_omp.cpp b/src/USER-OMP/npair_full_nsq_omp.cpp index 81cdcb1c07..1c44629ba5 100644 --- a/src/USER-OMP/npair_full_nsq_omp.cpp +++ b/src/USER-OMP/npair_full_nsq_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_nsq_omp.h b/src/USER-OMP/npair_full_nsq_omp.h index 70794f8cf1..e16f830e97 100644 --- a/src/USER-OMP/npair_full_nsq_omp.h +++ b/src/USER-OMP/npair_full_nsq_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp index 0504a7a075..bd8999560c 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp +++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h index b55a8a7d69..9ebf5c6f65 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h +++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp index ccddcba03d..ff90dd26ed 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h index 33b88d6363..2c94ff83f3 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h +++ b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp index b6ff6018ca..796d5bf24e 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.h b/src/USER-OMP/npair_half_bin_newtoff_omp.h index 1b2574d44e..849766e803 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_bin_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newton_omp.cpp b/src/USER-OMP/npair_half_bin_newton_omp.cpp index bba0bb8916..d2e6ef9743 100644 --- a/src/USER-OMP/npair_half_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newton_omp.h b/src/USER-OMP/npair_half_bin_newton_omp.h index ae0e64ccc7..ddbb46b57e 100644 --- a/src/USER-OMP/npair_half_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_bin_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp index 431e87118b..9e44fd6f87 100644 --- a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_bin_newton_tri_omp.h index fb4b8f9d5f..0506b1a561 100644 --- a/src/USER-OMP/npair_half_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_bin_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp index bc32163951..852f87d5b5 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.h b/src/USER-OMP/npair_half_multi_newtoff_omp.h index 45dca6d346..1be3c8d0e7 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.h +++ b/src/USER-OMP/npair_half_multi_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newton_omp.cpp b/src/USER-OMP/npair_half_multi_newton_omp.cpp index bbf534fdbd..d78df77bec 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newton_omp.h b/src/USER-OMP/npair_half_multi_newton_omp.h index 023d18bc35..a665f788dc 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.h +++ b/src/USER-OMP/npair_half_multi_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp index 13789e87ba..a453851c4c 100644 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.h b/src/USER-OMP/npair_half_multi_newton_tri_omp.h index 78f19727b5..a4cb2245b0 100644 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_multi_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp b/src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp index 9525223750..79120c905c 100644 --- a/src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_multi_old_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_old_newtoff_omp.h b/src/USER-OMP/npair_half_multi_old_newtoff_omp.h index 865f409c41..1ad1f2c91c 100644 --- a/src/USER-OMP/npair_half_multi_old_newtoff_omp.h +++ b/src/USER-OMP/npair_half_multi_old_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_old_newton_omp.cpp b/src/USER-OMP/npair_half_multi_old_newton_omp.cpp index bdb7a9b4f8..8588796a15 100644 --- a/src/USER-OMP/npair_half_multi_old_newton_omp.cpp +++ b/src/USER-OMP/npair_half_multi_old_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_old_newton_omp.h b/src/USER-OMP/npair_half_multi_old_newton_omp.h index 0848b945ac..66e67ec818 100644 --- a/src/USER-OMP/npair_half_multi_old_newton_omp.h +++ b/src/USER-OMP/npair_half_multi_old_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp index baaf1411d2..78430df20e 100644 --- a/src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h index 17eaedd8a3..2147a88ee6 100644 --- a/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_multi_old_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp index e15f1ba47b..7776f62cda 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h index d6053fedd7..84e066b618 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h +++ b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp index 8cc14c9830..12883967d5 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_nsq_newtoff_omp.h index a82a4603d8..68ed500e9f 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_nsq_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_nsq_newton_omp.cpp index b7a2215c53..92c62d4a09 100644 --- a/src/USER-OMP/npair_half_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newton_omp.h b/src/USER-OMP/npair_half_nsq_newton_omp.h index fd1dbc2c3c..94575915d2 100644 --- a/src/USER-OMP/npair_half_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_nsq_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp index e81578c697..ced2fac83d 100644 --- a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h index 2169523c94..1d2a7f31e5 100644 --- a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp index 8c427dce78..372f0e0715 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.h b/src/USER-OMP/npair_half_respa_bin_newton_omp.h index 683fb01cf7..f6e30722f0 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp index 53529ab26c..59305ec667 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h index 50fa507dea..f1a4d16b21 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp index f5cd5e0a27..8f99a66b6b 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h index d3d77dc8a3..7c9a3cc8d2 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp index ca4f75992c..a2b055355a 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.h b/src/USER-OMP/npair_half_respa_nsq_newton_omp.h index 8973e54324..7adda81885 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_respa_nsq_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp index 6f0ca0872e..445c2ff286 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.h b/src/USER-OMP/npair_half_size_bin_newtoff_omp.h index be286d94b3..728a435ffe 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp index 482ecdc0bc..be110f07e0 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.h b/src/USER-OMP/npair_half_size_bin_newton_omp.h index 8ce2051bd2..0902f0f417 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp index d638bfee15..bc3bda1181 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h index e0e49274a3..4b1ca9e71b 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp index 74420d48e4..c774d4a0a8 100644 --- a/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h b/src/USER-OMP/npair_half_size_multi_newtoff_omp.h index 224b4ade07..5865a977ed 100644 --- a/src/USER-OMP/npair_half_size_multi_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp b/src/USER-OMP/npair_half_size_multi_newton_omp.cpp index 2d3522ba2f..f9e4c95030 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_newton_omp.h b/src/USER-OMP/npair_half_size_multi_newton_omp.h index 52561019d2..3f9e76adbf 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp index b6830d2b15..b9a914078f 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h index ab48831cbf..fa0b2ead6c 100644 --- a/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_size_multi_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp index e4e6e72e14..eadcde2154 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h index 7e122f27a7..fa61e86b92 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp b/src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp index b31c9df420..eb154dce3a 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_old_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_old_newton_omp.h b/src/USER-OMP/npair_half_size_multi_old_newton_omp.h index de0ff6d71d..c406e3524e 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newton_omp.h +++ b/src/USER-OMP/npair_half_size_multi_old_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp index a02e1eca51..e67c1463f7 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h b/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h index e8d29b23f0..37156c7a43 100644 --- a/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h +++ b/src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp index 4ae1487880..f182492efe 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h index 8ddaf740d0..2d3c21aa73 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp index 5d975cd3cf..fdea8f4468 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.h b/src/USER-OMP/npair_half_size_nsq_newton_omp.h index 9949db34a4..bb7eb3e071 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.h +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/USER-OMP/npair_halffull_newtoff_omp.cpp index e7f4cfa700..9abbbae48f 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.cpp +++ b/src/USER-OMP/npair_halffull_newtoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.h b/src/USER-OMP/npair_halffull_newtoff_omp.h index 7c7b745734..8cd7b64004 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.h +++ b/src/USER-OMP/npair_halffull_newtoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/USER-OMP/npair_halffull_newton_omp.cpp index 3eea1449fc..66b4e4b3b6 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.cpp +++ b/src/USER-OMP/npair_halffull_newton_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_halffull_newton_omp.h b/src/USER-OMP/npair_halffull_newton_omp.h index 12b80f3f83..78ca839a43 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.h +++ b/src/USER-OMP/npair_halffull_newton_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_omp.h b/src/USER-OMP/npair_omp.h index f045c2bbc3..b9ac9b2cc6 100644 --- a/src/USER-OMP/npair_omp.h +++ b/src/USER-OMP/npair_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_skip_omp.h b/src/USER-OMP/npair_skip_omp.h index ce4a103943..fcc930dc2c 100644 --- a/src/USER-OMP/npair_skip_omp.h +++ b/src/USER-OMP/npair_skip_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_adp_omp.cpp b/src/USER-OMP/pair_adp_omp.cpp index 99997b4096..2289743251 100644 --- a/src/USER-OMP/pair_adp_omp.cpp +++ b/src/USER-OMP/pair_adp_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_adp_omp.h b/src/USER-OMP/pair_adp_omp.h index 4efcbb1140..d60d004dc1 100644 --- a/src/USER-OMP/pair_adp_omp.h +++ b/src/USER-OMP/pair_adp_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_agni_omp.cpp b/src/USER-OMP/pair_agni_omp.cpp index e07f5c6a5a..814845108f 100644 --- a/src/USER-OMP/pair_agni_omp.cpp +++ b/src/USER-OMP/pair_agni_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_agni_omp.h b/src/USER-OMP/pair_agni_omp.h index 58d3b35a7e..832db111d3 100644 --- a/src/USER-OMP/pair_agni_omp.h +++ b/src/USER-OMP/pair_agni_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_airebo_morse_omp.cpp b/src/USER-OMP/pair_airebo_morse_omp.cpp index e20b2c9691..965f895add 100644 --- a/src/USER-OMP/pair_airebo_morse_omp.cpp +++ b/src/USER-OMP/pair_airebo_morse_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_airebo_morse_omp.h b/src/USER-OMP/pair_airebo_morse_omp.h index 9cd51fc13f..aea460098f 100644 --- a/src/USER-OMP/pair_airebo_morse_omp.h +++ b/src/USER-OMP/pair_airebo_morse_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_airebo_omp.cpp b/src/USER-OMP/pair_airebo_omp.cpp index 2d0457492b..2e3b35b799 100644 --- a/src/USER-OMP/pair_airebo_omp.cpp +++ b/src/USER-OMP/pair_airebo_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_airebo_omp.h b/src/USER-OMP/pair_airebo_omp.h index fa9ca2045d..9c5b29545f 100644 --- a/src/USER-OMP/pair_airebo_omp.h +++ b/src/USER-OMP/pair_airebo_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_beck_omp.cpp b/src/USER-OMP/pair_beck_omp.cpp index d4e07e937e..5f9a9efa8a 100644 --- a/src/USER-OMP/pair_beck_omp.cpp +++ b/src/USER-OMP/pair_beck_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_beck_omp.h b/src/USER-OMP/pair_beck_omp.h index 5c8ba7c0ed..b21ea4dda8 100644 --- a/src/USER-OMP/pair_beck_omp.h +++ b/src/USER-OMP/pair_beck_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_born_coul_long_omp.cpp b/src/USER-OMP/pair_born_coul_long_omp.cpp index 0f1ff97414..99851bb943 100644 --- a/src/USER-OMP/pair_born_coul_long_omp.cpp +++ b/src/USER-OMP/pair_born_coul_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_born_coul_long_omp.h b/src/USER-OMP/pair_born_coul_long_omp.h index ea21f67d27..78923925b0 100644 --- a/src/USER-OMP/pair_born_coul_long_omp.h +++ b/src/USER-OMP/pair_born_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_born_coul_msm_omp.cpp b/src/USER-OMP/pair_born_coul_msm_omp.cpp index 78b3c86680..0fe1456ec7 100644 --- a/src/USER-OMP/pair_born_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_born_coul_msm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_born_coul_msm_omp.h b/src/USER-OMP/pair_born_coul_msm_omp.h index 856e2ee6d9..71845a574d 100644 --- a/src/USER-OMP/pair_born_coul_msm_omp.h +++ b/src/USER-OMP/pair_born_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.cpp b/src/USER-OMP/pair_born_coul_wolf_omp.cpp index a1ed2530db..32d7830faf 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_born_coul_wolf_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.h b/src/USER-OMP/pair_born_coul_wolf_omp.h index 3996a88d2e..9037fa7554 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.h +++ b/src/USER-OMP/pair_born_coul_wolf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_born_omp.cpp b/src/USER-OMP/pair_born_omp.cpp index 911163827a..ea6d64fc33 100644 --- a/src/USER-OMP/pair_born_omp.cpp +++ b/src/USER-OMP/pair_born_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_born_omp.h b/src/USER-OMP/pair_born_omp.h index dd5f1eda20..198e3148aa 100644 --- a/src/USER-OMP/pair_born_omp.h +++ b/src/USER-OMP/pair_born_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_brownian_omp.cpp b/src/USER-OMP/pair_brownian_omp.cpp index 9b8bb45017..b34b854d74 100644 --- a/src/USER-OMP/pair_brownian_omp.cpp +++ b/src/USER-OMP/pair_brownian_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_brownian_omp.h b/src/USER-OMP/pair_brownian_omp.h index 62d85207b2..42ca4babc6 100644 --- a/src/USER-OMP/pair_brownian_omp.h +++ b/src/USER-OMP/pair_brownian_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_brownian_poly_omp.cpp b/src/USER-OMP/pair_brownian_poly_omp.cpp index e09963acc7..1ccd753fbe 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.cpp +++ b/src/USER-OMP/pair_brownian_poly_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_brownian_poly_omp.h b/src/USER-OMP/pair_brownian_poly_omp.h index af2900da63..1fe54e809d 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.h +++ b/src/USER-OMP/pair_brownian_poly_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_coul_cut_omp.cpp b/src/USER-OMP/pair_buck_coul_cut_omp.cpp index 48cbfe40af..0df45126bf 100644 --- a/src/USER-OMP/pair_buck_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_buck_coul_cut_omp.h b/src/USER-OMP/pair_buck_coul_cut_omp.h index 8f4bb18874..163950cad7 100644 --- a/src/USER-OMP/pair_buck_coul_cut_omp.h +++ b/src/USER-OMP/pair_buck_coul_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_coul_long_omp.cpp b/src/USER-OMP/pair_buck_coul_long_omp.cpp index 7206ed2315..396b4edd3c 100644 --- a/src/USER-OMP/pair_buck_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_buck_coul_long_omp.h b/src/USER-OMP/pair_buck_coul_long_omp.h index f345e62351..7f55db80c1 100644 --- a/src/USER-OMP/pair_buck_coul_long_omp.h +++ b/src/USER-OMP/pair_buck_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.cpp b/src/USER-OMP/pair_buck_coul_msm_omp.cpp index f04e70defb..6442f45eac 100644 --- a/src/USER-OMP/pair_buck_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_msm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.h b/src/USER-OMP/pair_buck_coul_msm_omp.h index 52b2c429d9..8377bb2077 100644 --- a/src/USER-OMP/pair_buck_coul_msm_omp.h +++ b/src/USER-OMP/pair_buck_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp index 38279771b3..4fd746b9a4 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.h b/src/USER-OMP/pair_buck_long_coul_long_omp.h index 9d97d8a67f..76502fd05c 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.h +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_omp.cpp b/src/USER-OMP/pair_buck_omp.cpp index c1d63f0b95..88314f912a 100644 --- a/src/USER-OMP/pair_buck_omp.cpp +++ b/src/USER-OMP/pair_buck_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_buck_omp.h b/src/USER-OMP/pair_buck_omp.h index 984a8424aa..f57cab14bc 100644 --- a/src/USER-OMP/pair_buck_omp.h +++ b/src/USER-OMP/pair_buck_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_colloid_omp.cpp b/src/USER-OMP/pair_colloid_omp.cpp index ebf2caae7e..ecd560bb8e 100644 --- a/src/USER-OMP/pair_colloid_omp.cpp +++ b/src/USER-OMP/pair_colloid_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_colloid_omp.h b/src/USER-OMP/pair_colloid_omp.h index 68ab98b595..bcebbd4437 100644 --- a/src/USER-OMP/pair_colloid_omp.h +++ b/src/USER-OMP/pair_colloid_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_comb_omp.cpp b/src/USER-OMP/pair_comb_omp.cpp index 25edddbdd4..7c0c14f7e5 100644 --- a/src/USER-OMP/pair_comb_omp.cpp +++ b/src/USER-OMP/pair_comb_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_comb_omp.h b/src/USER-OMP/pair_comb_omp.h index e161c672c9..69adc2fe3e 100644 --- a/src/USER-OMP/pair_comb_omp.h +++ b/src/USER-OMP/pair_comb_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_coul_cut_global_omp.cpp b/src/USER-OMP/pair_coul_cut_global_omp.cpp index e43c175f54..7305f9c025 100644 --- a/src/USER-OMP/pair_coul_cut_global_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_global_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_cut_global_omp.h b/src/USER-OMP/pair_coul_cut_global_omp.h index 70f4835725..118b769e0b 100644 --- a/src/USER-OMP/pair_coul_cut_global_omp.h +++ b/src/USER-OMP/pair_coul_cut_global_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_cut_omp.cpp b/src/USER-OMP/pair_coul_cut_omp.cpp index 5b1e263566..c1d672e637 100644 --- a/src/USER-OMP/pair_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_cut_omp.h b/src/USER-OMP/pair_coul_cut_omp.h index 533227a469..1cfad1f91a 100644 --- a/src/USER-OMP/pair_coul_cut_omp.h +++ b/src/USER-OMP/pair_coul_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.cpp b/src/USER-OMP/pair_coul_cut_soft_omp.cpp index 0354d8a990..d5669b200a 100644 --- a/src/USER-OMP/pair_coul_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_soft_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.h b/src/USER-OMP/pair_coul_cut_soft_omp.h index 5149ef7787..54bcc58efd 100644 --- a/src/USER-OMP/pair_coul_cut_soft_omp.h +++ b/src/USER-OMP/pair_coul_cut_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_debye_omp.cpp b/src/USER-OMP/pair_coul_debye_omp.cpp index 903053e867..757b7ec66e 100644 --- a/src/USER-OMP/pair_coul_debye_omp.cpp +++ b/src/USER-OMP/pair_coul_debye_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_debye_omp.h b/src/USER-OMP/pair_coul_debye_omp.h index fffc64fb02..f993c6bafd 100644 --- a/src/USER-OMP/pair_coul_debye_omp.h +++ b/src/USER-OMP/pair_coul_debye_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_diel_omp.cpp b/src/USER-OMP/pair_coul_diel_omp.cpp index 06d15581b6..be2f771e67 100644 --- a/src/USER-OMP/pair_coul_diel_omp.cpp +++ b/src/USER-OMP/pair_coul_diel_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_diel_omp.h b/src/USER-OMP/pair_coul_diel_omp.h index 8204e5646d..5a86469056 100644 --- a/src/USER-OMP/pair_coul_diel_omp.h +++ b/src/USER-OMP/pair_coul_diel_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_dsf_omp.cpp b/src/USER-OMP/pair_coul_dsf_omp.cpp index 26c8b80a32..6df673ee80 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_coul_dsf_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_dsf_omp.h b/src/USER-OMP/pair_coul_dsf_omp.h index 776a86a743..1ad36b5c39 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.h +++ b/src/USER-OMP/pair_coul_dsf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_long_omp.cpp b/src/USER-OMP/pair_coul_long_omp.cpp index f6b4c40877..9c15243f87 100644 --- a/src/USER-OMP/pair_coul_long_omp.cpp +++ b/src/USER-OMP/pair_coul_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_long_omp.h b/src/USER-OMP/pair_coul_long_omp.h index 719aef6548..80cfa8e601 100644 --- a/src/USER-OMP/pair_coul_long_omp.h +++ b/src/USER-OMP/pair_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_long_soft_omp.cpp b/src/USER-OMP/pair_coul_long_soft_omp.cpp index 180555332d..0c31d8020e 100644 --- a/src/USER-OMP/pair_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_coul_long_soft_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_long_soft_omp.h b/src/USER-OMP/pair_coul_long_soft_omp.h index c37c277416..e4cb6cdadb 100644 --- a/src/USER-OMP/pair_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_coul_long_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_msm_omp.cpp b/src/USER-OMP/pair_coul_msm_omp.cpp index 50b67a9935..5165797fd6 100644 --- a/src/USER-OMP/pair_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_coul_msm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_msm_omp.h b/src/USER-OMP/pair_coul_msm_omp.h index a540651015..4780567b4a 100644 --- a/src/USER-OMP/pair_coul_msm_omp.h +++ b/src/USER-OMP/pair_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_coul_wolf_omp.cpp b/src/USER-OMP/pair_coul_wolf_omp.cpp index a78ca94d5b..99d320353d 100644 --- a/src/USER-OMP/pair_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_coul_wolf_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_wolf_omp.h b/src/USER-OMP/pair_coul_wolf_omp.h index 99659707af..09bec2e39c 100644 --- a/src/USER-OMP/pair_coul_wolf_omp.h +++ b/src/USER-OMP/pair_coul_wolf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_dpd_omp.cpp b/src/USER-OMP/pair_dpd_omp.cpp index 5e11e3d817..db03581762 100644 --- a/src/USER-OMP/pair_dpd_omp.cpp +++ b/src/USER-OMP/pair_dpd_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_dpd_omp.h b/src/USER-OMP/pair_dpd_omp.h index fa4747875b..73f80eff03 100644 --- a/src/USER-OMP/pair_dpd_omp.h +++ b/src/USER-OMP/pair_dpd_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_dpd_tstat_omp.cpp b/src/USER-OMP/pair_dpd_tstat_omp.cpp index 46998420ea..8a329321a8 100644 --- a/src/USER-OMP/pair_dpd_tstat_omp.cpp +++ b/src/USER-OMP/pair_dpd_tstat_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_dpd_tstat_omp.h b/src/USER-OMP/pair_dpd_tstat_omp.h index f4a9aa67cc..79c928075a 100644 --- a/src/USER-OMP/pair_dpd_tstat_omp.h +++ b/src/USER-OMP/pair_dpd_tstat_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/USER-OMP/pair_eam_alloy_omp.cpp index 6d92d05afa..814533c9f8 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.cpp +++ b/src/USER-OMP/pair_eam_alloy_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_eam_alloy_omp.h b/src/USER-OMP/pair_eam_alloy_omp.h index cede16d0a2..d51b9698fc 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.h +++ b/src/USER-OMP/pair_eam_alloy_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_eam_fs_omp.cpp b/src/USER-OMP/pair_eam_fs_omp.cpp index 5b595681d2..395b79701a 100644 --- a/src/USER-OMP/pair_eam_fs_omp.cpp +++ b/src/USER-OMP/pair_eam_fs_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_eam_fs_omp.h b/src/USER-OMP/pair_eam_fs_omp.h index 515a097f4a..6455cbbd17 100644 --- a/src/USER-OMP/pair_eam_fs_omp.h +++ b/src/USER-OMP/pair_eam_fs_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_eam_omp.cpp b/src/USER-OMP/pair_eam_omp.cpp index cc3dc59ab5..6b4a3f79b2 100644 --- a/src/USER-OMP/pair_eam_omp.cpp +++ b/src/USER-OMP/pair_eam_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_eam_omp.h b/src/USER-OMP/pair_eam_omp.h index 470f44bfd6..14531f0105 100644 --- a/src/USER-OMP/pair_eam_omp.h +++ b/src/USER-OMP/pair_eam_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_edip_omp.cpp b/src/USER-OMP/pair_edip_omp.cpp index d380c2b731..a23764f959 100644 --- a/src/USER-OMP/pair_edip_omp.cpp +++ b/src/USER-OMP/pair_edip_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_edip_omp.h b/src/USER-OMP/pair_edip_omp.h index c4ff9a7407..a3b99ec46e 100644 --- a/src/USER-OMP/pair_edip_omp.h +++ b/src/USER-OMP/pair_edip_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_eim_omp.cpp b/src/USER-OMP/pair_eim_omp.cpp index f79c431998..1d6261e889 100644 --- a/src/USER-OMP/pair_eim_omp.cpp +++ b/src/USER-OMP/pair_eim_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_eim_omp.h b/src/USER-OMP/pair_eim_omp.h index 2d65259300..8242c2d141 100644 --- a/src/USER-OMP/pair_eim_omp.h +++ b/src/USER-OMP/pair_eim_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gauss_cut_omp.cpp b/src/USER-OMP/pair_gauss_cut_omp.cpp index 557eb910a1..a36cb7c981 100644 --- a/src/USER-OMP/pair_gauss_cut_omp.cpp +++ b/src/USER-OMP/pair_gauss_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gauss_cut_omp.h b/src/USER-OMP/pair_gauss_cut_omp.h index ae42821614..d59daf3c3b 100644 --- a/src/USER-OMP/pair_gauss_cut_omp.h +++ b/src/USER-OMP/pair_gauss_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gauss_omp.cpp b/src/USER-OMP/pair_gauss_omp.cpp index 626cea66f3..eb8630d12c 100644 --- a/src/USER-OMP/pair_gauss_omp.cpp +++ b/src/USER-OMP/pair_gauss_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gauss_omp.h b/src/USER-OMP/pair_gauss_omp.h index 51fc7c760a..ec5ca92f70 100644 --- a/src/USER-OMP/pair_gauss_omp.h +++ b/src/USER-OMP/pair_gauss_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gayberne_omp.cpp b/src/USER-OMP/pair_gayberne_omp.cpp index ee5355de52..2476243305 100644 --- a/src/USER-OMP/pair_gayberne_omp.cpp +++ b/src/USER-OMP/pair_gayberne_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gayberne_omp.h b/src/USER-OMP/pair_gayberne_omp.h index eb4ecd95cb..89d5f22023 100644 --- a/src/USER-OMP/pair_gayberne_omp.h +++ b/src/USER-OMP/pair_gayberne_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.cpp b/src/USER-OMP/pair_gran_hertz_history_omp.cpp index 940f61a7dc..34999c5c1d 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hertz_history_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.h b/src/USER-OMP/pair_gran_hertz_history_omp.h index c5f2a79b3e..029d37c6f8 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.h +++ b/src/USER-OMP/pair_gran_hertz_history_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.cpp b/src/USER-OMP/pair_gran_hooke_history_omp.cpp index d6a047d3e6..1ff68b3093 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_history_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.h b/src/USER-OMP/pair_gran_hooke_history_omp.h index e98c898db7..3f0dd1d503 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.h +++ b/src/USER-OMP/pair_gran_hooke_history_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_gran_hooke_omp.cpp b/src/USER-OMP/pair_gran_hooke_omp.cpp index 89918a3d4b..067b64ff55 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gran_hooke_omp.h b/src/USER-OMP/pair_gran_hooke_omp.h index 8fb8e98fa5..158b128558 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.h +++ b/src/USER-OMP/pair_gran_hooke_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp index f73cf837a2..6d2fc10a3a 100644 --- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp +++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h b/src/USER-OMP/pair_hbond_dreiding_lj_omp.h index c3ac0393ea..b3a97c59db 100644 --- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.h +++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp index 2b691ee4f2..badefcd985 100644 --- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp +++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h b/src/USER-OMP/pair_hbond_dreiding_morse_omp.h index b604da7d65..44b0671087 100644 --- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.h +++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj96_cut_omp.cpp b/src/USER-OMP/pair_lj96_cut_omp.cpp index 94661c0ad7..177edcd00f 100644 --- a/src/USER-OMP/pair_lj96_cut_omp.cpp +++ b/src/USER-OMP/pair_lj96_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj96_cut_omp.h b/src/USER-OMP/pair_lj96_cut_omp.h index 719f4b78e5..de2460c99f 100644 --- a/src/USER-OMP/pair_lj96_cut_omp.h +++ b/src/USER-OMP/pair_lj96_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp index 8efa4533e4..8f7152b97d 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h index ea2e179914..e3b8d40d18 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp index 01f3253d6c..0ccb471760 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h index 7665242a53..83d1e8bdc1 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp index d55eefcbbb..5fabdf7b1a 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h b/src/USER-OMP/pair_lj_charmm_coul_long_omp.h index cd84ba6c90..c507c5e29e 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp index b846b176dd..7f65e405f2 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h index 49972cd5dd..757ddb689d 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp index 733a738097..ee46f92e31 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h index c637d55049..08f109e53e 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp index 7b9529d83d..1fc2abf8ba 100644 --- a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h b/src/USER-OMP/pair_lj_class2_coul_cut_omp.h index d8e5c0216e..dbd9b77799 100644 --- a/src/USER-OMP/pair_lj_class2_coul_cut_omp.h +++ b/src/USER-OMP/pair_lj_class2_coul_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp index 59f2034eba..01115c6cb2 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.h b/src/USER-OMP/pair_lj_class2_coul_long_omp.h index 1147e2a774..2db5dc9642 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_class2_omp.cpp b/src/USER-OMP/pair_lj_class2_omp.cpp index 1352f9aa0f..758cd8fae0 100644 --- a/src/USER-OMP/pair_lj_class2_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_class2_omp.h b/src/USER-OMP/pair_lj_class2_omp.h index 93c0b241cb..38e072a7f3 100644 --- a/src/USER-OMP/pair_lj_class2_omp.h +++ b/src/USER-OMP/pair_lj_class2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cubic_omp.cpp b/src/USER-OMP/pair_lj_cubic_omp.cpp index 135018bb73..e6e72096c9 100644 --- a/src/USER-OMP/pair_lj_cubic_omp.cpp +++ b/src/USER-OMP/pair_lj_cubic_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cubic_omp.h b/src/USER-OMP/pair_lj_cubic_omp.h index 7962310c9e..a4e74d95b9 100644 --- a/src/USER-OMP/pair_lj_cubic_omp.h +++ b/src/USER-OMP/pair_lj_cubic_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp index fb963bc116..e86bd88936 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h b/src/USER-OMP/pair_lj_cut_coul_cut_omp.h index dcf2131b14..36a35b112e 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp index d9adc49e96..b44d56d6f3 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h index b5f348340e..bc25b7e18a 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp index 3bdbce6cc1..9996149e58 100644 --- a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h b/src/USER-OMP/pair_lj_cut_coul_debye_omp.h index ee88242a38..8e565bdcdf 100644 --- a/src/USER-OMP/pair_lj_cut_coul_debye_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_debye_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp index 4429d2e163..59cd3e7467 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h index 609b93a8f3..06ec6348e8 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp index 712c16bcd3..c66ccb40cc 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_omp.h index d9fb58fc33..d18ca10f8e 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp index 354448fbc4..5911f38072 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h index a906b51025..8ee2d3ced0 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp index 3e9048a1e8..ccc92489b4 100644 --- a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h index ac955159d5..900a975991 100644 --- a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp index 221504967e..5c00a88702 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h index d299e88086..b108769aee 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp index 4ffdaa5b7e..3da8e9f59c 100644 --- a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h index 03aeaf2133..584810d1c2 100644 --- a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_omp.cpp index cfff107ca0..e62c422e15 100644 --- a/src/USER-OMP/pair_lj_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_omp.h b/src/USER-OMP/pair_lj_cut_omp.h index be4a2a01bf..1e93a589c4 100644 --- a/src/USER-OMP/pair_lj_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_soft_omp.cpp index 7ca3085be2..ac39009ebe 100644 --- a/src/USER-OMP/pair_lj_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_soft_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.h b/src/USER-OMP/pair_lj_cut_soft_omp.h index 58ebb8d391..8139cfb6fd 100644 --- a/src/USER-OMP/pair_lj_cut_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp index 189e1da566..e81dfbe242 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.h b/src/USER-OMP/pair_lj_cut_thole_long_omp.h index ac33c4b230..9e0e56a35f 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp index b972da3f8e..3c02a5898f 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h index 3eed7aba9a..a0700930ab 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp index 18a4c0a7a2..06858a7b52 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h index 0bd925f185..49598158dc 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp index ead0b969b5..8ba108e3a4 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h index 2b65d522f0..9ca41a122b 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_expand_omp.cpp b/src/USER-OMP/pair_lj_expand_omp.cpp index eea9df27ac..e22c773f97 100644 --- a/src/USER-OMP/pair_lj_expand_omp.cpp +++ b/src/USER-OMP/pair_lj_expand_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_expand_omp.h b/src/USER-OMP/pair_lj_expand_omp.h index e7a3428145..3be4b6113d 100644 --- a/src/USER-OMP/pair_lj_expand_omp.h +++ b/src/USER-OMP/pair_lj_expand_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp index 891e11b58f..ad75760f2b 100644 --- a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp +++ b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h index 2d336c59fe..60c2d755b0 100644 --- a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h +++ b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_gromacs_omp.cpp b/src/USER-OMP/pair_lj_gromacs_omp.cpp index bcf22b262c..fd1001e30b 100644 --- a/src/USER-OMP/pair_lj_gromacs_omp.cpp +++ b/src/USER-OMP/pair_lj_gromacs_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_gromacs_omp.h b/src/USER-OMP/pair_lj_gromacs_omp.h index 4db931b93e..ae69bae5f5 100644 --- a/src/USER-OMP/pair_lj_gromacs_omp.h +++ b/src/USER-OMP/pair_lj_gromacs_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp index f244b77d67..a2758c545c 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.h b/src/USER-OMP/pair_lj_long_coul_long_omp.h index e2499b2774..7ada6e7686 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp index cfa37e7108..d6068c6e7a 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h b/src/USER-OMP/pair_lj_long_tip4p_long_omp.h index 513d96deac..0399b356a4 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.h +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_relres_omp.cpp b/src/USER-OMP/pair_lj_relres_omp.cpp index 6c02b2de0b..250710cfa1 100644 --- a/src/USER-OMP/pair_lj_relres_omp.cpp +++ b/src/USER-OMP/pair_lj_relres_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_relres_omp.h b/src/USER-OMP/pair_lj_relres_omp.h index 9727fe518a..bab35650ca 100644 --- a/src/USER-OMP/pair_lj_relres_omp.h +++ b/src/USER-OMP/pair_lj_relres_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp b/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp index 797cacfcd8..747aa88fa6 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h b/src/USER-OMP/pair_lj_sdk_coul_long_omp.h index 0ada1d3903..7fc55ffde4 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_long_omp.h +++ b/src/USER-OMP/pair_lj_sdk_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp index 724ad6abe1..b9e62b7bdf 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h index ac8d6950d7..d9f800b3a4 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h +++ b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_sdk_omp.cpp b/src/USER-OMP/pair_lj_sdk_omp.cpp index e20f298e65..05a7bac568 100644 --- a/src/USER-OMP/pair_lj_sdk_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_sdk_omp.h b/src/USER-OMP/pair_lj_sdk_omp.h index e756f6088e..ebd262f333 100644 --- a/src/USER-OMP/pair_lj_sdk_omp.h +++ b/src/USER-OMP/pair_lj_sdk_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp index 462c74b61b..70ce7e5a23 100644 --- a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp +++ b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h index 5e7435870c..fd57a466b0 100644 --- a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h +++ b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp b/src/USER-OMP/pair_lj_smooth_linear_omp.cpp index 5b79e215d5..21589a7480 100644 --- a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp +++ b/src/USER-OMP/pair_lj_smooth_linear_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.h b/src/USER-OMP/pair_lj_smooth_linear_omp.h index b6eba3d3ce..e39362f6f7 100644 --- a/src/USER-OMP/pair_lj_smooth_linear_omp.h +++ b/src/USER-OMP/pair_lj_smooth_linear_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_smooth_omp.cpp b/src/USER-OMP/pair_lj_smooth_omp.cpp index 16230c3139..6831459c7c 100644 --- a/src/USER-OMP/pair_lj_smooth_omp.cpp +++ b/src/USER-OMP/pair_lj_smooth_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_smooth_omp.h b/src/USER-OMP/pair_lj_smooth_omp.h index 2d065b3808..b2497aa7a5 100644 --- a/src/USER-OMP/pair_lj_smooth_omp.h +++ b/src/USER-OMP/pair_lj_smooth_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lubricate_omp.cpp b/src/USER-OMP/pair_lubricate_omp.cpp index a12e51b2d9..0233ea5a06 100644 --- a/src/USER-OMP/pair_lubricate_omp.cpp +++ b/src/USER-OMP/pair_lubricate_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lubricate_omp.h b/src/USER-OMP/pair_lubricate_omp.h index 36242f2d47..27dbe73dd8 100644 --- a/src/USER-OMP/pair_lubricate_omp.h +++ b/src/USER-OMP/pair_lubricate_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lubricate_poly_omp.cpp b/src/USER-OMP/pair_lubricate_poly_omp.cpp index e8c6e4e72f..d3ad6b926c 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.cpp +++ b/src/USER-OMP/pair_lubricate_poly_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lubricate_poly_omp.h b/src/USER-OMP/pair_lubricate_poly_omp.h index 2adcea4e8a..7fdfed6c62 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.h +++ b/src/USER-OMP/pair_lubricate_poly_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_meam_spline_omp.cpp b/src/USER-OMP/pair_meam_spline_omp.cpp index 488f769692..dff95c1d97 100644 --- a/src/USER-OMP/pair_meam_spline_omp.cpp +++ b/src/USER-OMP/pair_meam_spline_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_meam_spline_omp.h b/src/USER-OMP/pair_meam_spline_omp.h index be5a80a594..7086705320 100644 --- a/src/USER-OMP/pair_meam_spline_omp.h +++ b/src/USER-OMP/pair_meam_spline_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_morse_omp.cpp b/src/USER-OMP/pair_morse_omp.cpp index c399f340e0..7078ffee30 100644 --- a/src/USER-OMP/pair_morse_omp.cpp +++ b/src/USER-OMP/pair_morse_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_morse_omp.h b/src/USER-OMP/pair_morse_omp.h index 46bd231a51..e390ef1cd2 100644 --- a/src/USER-OMP/pair_morse_omp.h +++ b/src/USER-OMP/pair_morse_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp index 1f94c3b7f7..85088dc30f 100644 --- a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.h b/src/USER-OMP/pair_morse_smooth_linear_omp.h index 9a9b49c022..ed1ad5c88c 100644 --- a/src/USER-OMP/pair_morse_smooth_linear_omp.h +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp index 9eb5bc1af6..b888dbdb82 100644 --- a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h b/src/USER-OMP/pair_nm_cut_coul_cut_omp.h index 5fc1852dcd..3d3aefb8f1 100644 --- a/src/USER-OMP/pair_nm_cut_coul_cut_omp.h +++ b/src/USER-OMP/pair_nm_cut_coul_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp index 9a92b8a803..bacf06a06a 100644 --- a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.h b/src/USER-OMP/pair_nm_cut_coul_long_omp.h index 7627000787..1519af2547 100644 --- a/src/USER-OMP/pair_nm_cut_coul_long_omp.h +++ b/src/USER-OMP/pair_nm_cut_coul_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_nm_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_omp.cpp index 2357e97c7b..6c4765023a 100644 --- a/src/USER-OMP/pair_nm_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_nm_cut_omp.h b/src/USER-OMP/pair_nm_cut_omp.h index 04facb8bfe..15f90dff33 100644 --- a/src/USER-OMP/pair_nm_cut_omp.h +++ b/src/USER-OMP/pair_nm_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_peri_lps_omp.cpp b/src/USER-OMP/pair_peri_lps_omp.cpp index a16cd8abd7..b88794e274 100644 --- a/src/USER-OMP/pair_peri_lps_omp.cpp +++ b/src/USER-OMP/pair_peri_lps_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_peri_lps_omp.h b/src/USER-OMP/pair_peri_lps_omp.h index 72dee63a6e..4bb71bbe5f 100644 --- a/src/USER-OMP/pair_peri_lps_omp.h +++ b/src/USER-OMP/pair_peri_lps_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_peri_pmb_omp.cpp b/src/USER-OMP/pair_peri_pmb_omp.cpp index 69f95759af..73abf1c7e9 100644 --- a/src/USER-OMP/pair_peri_pmb_omp.cpp +++ b/src/USER-OMP/pair_peri_pmb_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_peri_pmb_omp.h b/src/USER-OMP/pair_peri_pmb_omp.h index 7e1d8fa7cf..e2017f841e 100644 --- a/src/USER-OMP/pair_peri_pmb_omp.h +++ b/src/USER-OMP/pair_peri_pmb_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index 1f611b4229..8535b87dbe 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_reaxc_omp.h b/src/USER-OMP/pair_reaxc_omp.h index eacfd0e33e..895dc646af 100644 --- a/src/USER-OMP/pair_reaxc_omp.h +++ b/src/USER-OMP/pair_reaxc_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_rebo_omp.cpp b/src/USER-OMP/pair_rebo_omp.cpp index fd7b4e7ea7..b3f964f0f1 100644 --- a/src/USER-OMP/pair_rebo_omp.cpp +++ b/src/USER-OMP/pair_rebo_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_rebo_omp.h b/src/USER-OMP/pair_rebo_omp.h index 869675cde4..5629a37318 100644 --- a/src/USER-OMP/pair_rebo_omp.h +++ b/src/USER-OMP/pair_rebo_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_resquared_omp.cpp b/src/USER-OMP/pair_resquared_omp.cpp index afacd02663..af75e8b161 100644 --- a/src/USER-OMP/pair_resquared_omp.cpp +++ b/src/USER-OMP/pair_resquared_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_resquared_omp.h b/src/USER-OMP/pair_resquared_omp.h index b025364d4b..58718104ff 100644 --- a/src/USER-OMP/pair_resquared_omp.h +++ b/src/USER-OMP/pair_resquared_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_soft_omp.cpp b/src/USER-OMP/pair_soft_omp.cpp index 3b90b7794e..b524d8a371 100644 --- a/src/USER-OMP/pair_soft_omp.cpp +++ b/src/USER-OMP/pair_soft_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_soft_omp.h b/src/USER-OMP/pair_soft_omp.h index 9275bff73e..6435f5b4ca 100644 --- a/src/USER-OMP/pair_soft_omp.h +++ b/src/USER-OMP/pair_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_sw_omp.cpp b/src/USER-OMP/pair_sw_omp.cpp index cf9fa14e6b..22cf2b4dba 100644 --- a/src/USER-OMP/pair_sw_omp.cpp +++ b/src/USER-OMP/pair_sw_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_sw_omp.h b/src/USER-OMP/pair_sw_omp.h index dfb3918e9e..263e25e99a 100644 --- a/src/USER-OMP/pair_sw_omp.h +++ b/src/USER-OMP/pair_sw_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_table_omp.cpp b/src/USER-OMP/pair_table_omp.cpp index 72281308e2..72d5ecd4de 100644 --- a/src/USER-OMP/pair_table_omp.cpp +++ b/src/USER-OMP/pair_table_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_table_omp.h b/src/USER-OMP/pair_table_omp.h index cafa763e13..f3a02ce55e 100644 --- a/src/USER-OMP/pair_table_omp.h +++ b/src/USER-OMP/pair_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp index 2466d1eb39..0d66e83b00 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.h b/src/USER-OMP/pair_tersoff_mod_c_omp.h index aacab1fc74..787089efc4 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.h +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_tersoff_mod_omp.cpp b/src/USER-OMP/pair_tersoff_mod_omp.cpp index 510fb128e5..b3e3b89283 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tersoff_mod_omp.h b/src/USER-OMP/pair_tersoff_mod_omp.h index 268d9e2bfa..e7dd8b6178 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.h +++ b/src/USER-OMP/pair_tersoff_mod_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_tersoff_omp.cpp b/src/USER-OMP/pair_tersoff_omp.cpp index a69d17ceff..6bf48792eb 100644 --- a/src/USER-OMP/pair_tersoff_omp.cpp +++ b/src/USER-OMP/pair_tersoff_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tersoff_omp.h b/src/USER-OMP/pair_tersoff_omp.h index d06664d92e..e044615138 100644 --- a/src/USER-OMP/pair_tersoff_omp.h +++ b/src/USER-OMP/pair_tersoff_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_tersoff_table_omp.cpp b/src/USER-OMP/pair_tersoff_table_omp.cpp index fc98c3f51b..a91f361f79 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.cpp +++ b/src/USER-OMP/pair_tersoff_table_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tersoff_table_omp.h b/src/USER-OMP/pair_tersoff_table_omp.h index 9dd6ea930d..ce5260f77f 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.h +++ b/src/USER-OMP/pair_tersoff_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index 85418de713..9541695611 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.h b/src/USER-OMP/pair_tersoff_zbl_omp.h index 99e5aa75b4..60426ea77c 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.h +++ b/src/USER-OMP/pair_tersoff_zbl_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov See the README file in the top-level LAMMPS directory. diff --git a/src/USER-OMP/pair_tip4p_cut_omp.cpp b/src/USER-OMP/pair_tip4p_cut_omp.cpp index 39625d435b..fb3e907761 100644 --- a/src/USER-OMP/pair_tip4p_cut_omp.cpp +++ b/src/USER-OMP/pair_tip4p_cut_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tip4p_cut_omp.h b/src/USER-OMP/pair_tip4p_cut_omp.h index bba48c4918..c9b1b367fe 100644 --- a/src/USER-OMP/pair_tip4p_cut_omp.h +++ b/src/USER-OMP/pair_tip4p_cut_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_tip4p_long_omp.cpp b/src/USER-OMP/pair_tip4p_long_omp.cpp index 47dba318d6..2f08746db5 100644 --- a/src/USER-OMP/pair_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_tip4p_long_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tip4p_long_omp.h b/src/USER-OMP/pair_tip4p_long_omp.h index 8a85204657..f19c2c6528 100644 --- a/src/USER-OMP/pair_tip4p_long_omp.h +++ b/src/USER-OMP/pair_tip4p_long_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp b/src/USER-OMP/pair_tip4p_long_soft_omp.cpp index 99b1a3d9f5..3bbb0717ab 100644 --- a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp +++ b/src/USER-OMP/pair_tip4p_long_soft_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.h b/src/USER-OMP/pair_tip4p_long_soft_omp.h index 349fdf5382..21b29310e5 100644 --- a/src/USER-OMP/pair_tip4p_long_soft_omp.h +++ b/src/USER-OMP/pair_tip4p_long_soft_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_ufm_omp.cpp b/src/USER-OMP/pair_ufm_omp.cpp index 20dce11ae9..2140de5546 100644 --- a/src/USER-OMP/pair_ufm_omp.cpp +++ b/src/USER-OMP/pair_ufm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_ufm_omp.h b/src/USER-OMP/pair_ufm_omp.h index 3a12f02861..2c25393bba 100644 --- a/src/USER-OMP/pair_ufm_omp.h +++ b/src/USER-OMP/pair_ufm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_vashishta_omp.cpp b/src/USER-OMP/pair_vashishta_omp.cpp index 4ea2f0d977..3e5a13ae06 100644 --- a/src/USER-OMP/pair_vashishta_omp.cpp +++ b/src/USER-OMP/pair_vashishta_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_vashishta_omp.h b/src/USER-OMP/pair_vashishta_omp.h index c89a01ebf1..f5b9fd1fb2 100644 --- a/src/USER-OMP/pair_vashishta_omp.h +++ b/src/USER-OMP/pair_vashishta_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_vashishta_table_omp.cpp b/src/USER-OMP/pair_vashishta_table_omp.cpp index dd6f9e8fbb..c40259af88 100644 --- a/src/USER-OMP/pair_vashishta_table_omp.cpp +++ b/src/USER-OMP/pair_vashishta_table_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_vashishta_table_omp.h b/src/USER-OMP/pair_vashishta_table_omp.h index 9c05307b45..5f2a147361 100644 --- a/src/USER-OMP/pair_vashishta_table_omp.h +++ b/src/USER-OMP/pair_vashishta_table_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.cpp b/src/USER-OMP/pair_yukawa_colloid_omp.cpp index bae857d24f..a6fea6f0d4 100644 --- a/src/USER-OMP/pair_yukawa_colloid_omp.cpp +++ b/src/USER-OMP/pair_yukawa_colloid_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.h b/src/USER-OMP/pair_yukawa_colloid_omp.h index 7dcdf929b0..a1b0a840b3 100644 --- a/src/USER-OMP/pair_yukawa_colloid_omp.h +++ b/src/USER-OMP/pair_yukawa_colloid_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_yukawa_omp.cpp b/src/USER-OMP/pair_yukawa_omp.cpp index 5dc0466d56..ac7b2302ad 100644 --- a/src/USER-OMP/pair_yukawa_omp.cpp +++ b/src/USER-OMP/pair_yukawa_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_yukawa_omp.h b/src/USER-OMP/pair_yukawa_omp.h index 19ba10fe28..3d956d74c2 100644 --- a/src/USER-OMP/pair_yukawa_omp.h +++ b/src/USER-OMP/pair_yukawa_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_zbl_omp.cpp b/src/USER-OMP/pair_zbl_omp.cpp index 02a2fc766c..1ce0200b99 100644 --- a/src/USER-OMP/pair_zbl_omp.cpp +++ b/src/USER-OMP/pair_zbl_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_zbl_omp.h b/src/USER-OMP/pair_zbl_omp.h index b304060ed2..65965b759a 100644 --- a/src/USER-OMP/pair_zbl_omp.h +++ b/src/USER-OMP/pair_zbl_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_cg_omp.cpp b/src/USER-OMP/pppm_cg_omp.cpp index 7d74184d25..1a245b1323 100644 --- a/src/USER-OMP/pppm_cg_omp.cpp +++ b/src/USER-OMP/pppm_cg_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_cg_omp.h b/src/USER-OMP/pppm_cg_omp.h index 36f9e93035..ca21b2ccc5 100644 --- a/src/USER-OMP/pppm_cg_omp.h +++ b/src/USER-OMP/pppm_cg_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_disp_omp.cpp b/src/USER-OMP/pppm_disp_omp.cpp index 969e107cb6..3c9767e85d 100644 --- a/src/USER-OMP/pppm_disp_omp.cpp +++ b/src/USER-OMP/pppm_disp_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_disp_omp.h b/src/USER-OMP/pppm_disp_omp.h index 5679af1cef..384b359523 100644 --- a/src/USER-OMP/pppm_disp_omp.h +++ b/src/USER-OMP/pppm_disp_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/USER-OMP/pppm_disp_tip4p_omp.cpp index 97049eb493..083577f16f 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_disp_tip4p_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.h b/src/USER-OMP/pppm_disp_tip4p_omp.h index 20a7ceadf7..c85bbe9437 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.h +++ b/src/USER-OMP/pppm_disp_tip4p_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_omp.cpp b/src/USER-OMP/pppm_omp.cpp index cf6e720954..e82a6b0b13 100644 --- a/src/USER-OMP/pppm_omp.cpp +++ b/src/USER-OMP/pppm_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_omp.h b/src/USER-OMP/pppm_omp.h index 8336101963..3c17ede721 100644 --- a/src/USER-OMP/pppm_omp.h +++ b/src/USER-OMP/pppm_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp index 9ff594ec13..9d8832681e 100644 --- a/src/USER-OMP/pppm_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_tip4p_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_tip4p_omp.h b/src/USER-OMP/pppm_tip4p_omp.h index 8265c380a7..ba445b0353 100644 --- a/src/USER-OMP/pppm_tip4p_omp.h +++ b/src/USER-OMP/pppm_tip4p_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp index 174146e678..cc4d3925b1 100644 --- a/src/USER-OMP/respa_omp.cpp +++ b/src/USER-OMP/respa_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/respa_omp.h b/src/USER-OMP/respa_omp.h index e7d6cd2e5a..9d20ec23cb 100644 --- a/src/USER-OMP/respa_omp.h +++ b/src/USER-OMP/respa_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/thr_data.cpp b/src/USER-OMP/thr_data.cpp index c493997efc..5ff0263eea 100644 --- a/src/USER-OMP/thr_data.cpp +++ b/src/USER-OMP/thr_data.cpp @@ -1,7 +1,7 @@ // clang-format off /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/thr_data.h b/src/USER-OMP/thr_data.h index 7f48da63ab..f054738b56 100644 --- a/src/USER-OMP/thr_data.h +++ b/src/USER-OMP/thr_data.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp index 07c5b9237d..4685e116be 100644 --- a/src/USER-OMP/thr_omp.cpp +++ b/src/USER-OMP/thr_omp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/thr_omp.h b/src/USER-OMP/thr_omp.h index cd6c71e5d0..77835122e0 100644 --- a/src/USER-OMP/thr_omp.h +++ b/src/USER-OMP/thr_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PACE/pair_pace.cpp b/src/USER-PACE/pair_pace.cpp index 8498b3f5de..952fd07a1a 100644 --- a/src/USER-PACE/pair_pace.cpp +++ b/src/USER-PACE/pair_pace.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PACE/pair_pace.h b/src/USER-PACE/pair_pace.h index 43c681911e..c5cfa05b7e 100644 --- a/src/USER-PACE/pair_pace.h +++ b/src/USER-PACE/pair_pace.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp index e9b5dc197a..810111998e 100644 --- a/src/USER-PHONON/dynamical_matrix.cpp +++ b/src/USER-PHONON/dynamical_matrix.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PHONON/fix_phonon.cpp b/src/USER-PHONON/fix_phonon.cpp index 48be84f4e0..bb4ada4cb8 100644 --- a/src/USER-PHONON/fix_phonon.cpp +++ b/src/USER-PHONON/fix_phonon.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp index 72ab09afef..e9add72267 100644 --- a/src/USER-PHONON/third_order.cpp +++ b/src/USER-PHONON/third_order.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 950a220a18..c34afe6d3f 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h index e88d619c68..0d9e226d38 100644 --- a/src/USER-PLUMED/fix_plumed.h +++ b/src/USER-PLUMED/fix_plumed.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PTM/README b/src/USER-PTM/README index f6165a7881..b4102e5585 100644 --- a/src/USER-PTM/README +++ b/src/USER-PTM/README @@ -6,7 +6,7 @@ The method is currently (Fall 2018) included in OVITO, LAMMPS, and ASAP. OVITO PTM documentation: http://www.ovito.org/manual/particles.modifiers.polyhedral_template_matching.html -LAMMPS PTM documentation: https://lammps.sandia.gov/doc/compute_ptm_atom.html +LAMMPS PTM documentation: https://docs.lammps.org/compute_ptm_atom.html ASAP PTM documentation: http://wiki.fysik.dtu.dk/asap/Local%20crystalline%20order diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp index e56aab5da9..301e3d577d 100644 --- a/src/USER-PTM/compute_ptm_atom.cpp +++ b/src/USER-PTM/compute_ptm_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PTM/compute_ptm_atom.h b/src/USER-PTM/compute_ptm_atom.h index 4fd1e1bb88..3df1c2518e 100644 --- a/src/USER-PTM/compute_ptm_atom.h +++ b/src/USER-PTM/compute_ptm_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QMMM/fix_qmmm.cpp b/src/USER-QMMM/fix_qmmm.cpp index 320da36059..1f24728eca 100644 --- a/src/USER-QMMM/fix_qmmm.cpp +++ b/src/USER-QMMM/fix_qmmm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QMMM/fix_qmmm.h b/src/USER-QMMM/fix_qmmm.h index b0e8e15a7f..830e52d772 100644 --- a/src/USER-QMMM/fix_qmmm.h +++ b/src/USER-QMMM/fix_qmmm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp index 2ea66dffea..88588f6c01 100644 --- a/src/USER-QTB/fix_qbmsst.cpp +++ b/src/USER-QTB/fix_qbmsst.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QTB/fix_qbmsst.h b/src/USER-QTB/fix_qbmsst.h index e0f6b3be40..819bbd63a3 100644 --- a/src/USER-QTB/fix_qbmsst.h +++ b/src/USER-QTB/fix_qbmsst.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp index afcf052b7e..ab82759e79 100644 --- a/src/USER-QTB/fix_qtb.cpp +++ b/src/USER-QTB/fix_qtb.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QTB/fix_qtb.h b/src/USER-QTB/fix_qtb.h index ddf1bd8c7d..1f52e9f4b0 100644 --- a/src/USER-QTB/fix_qtb.h +++ b/src/USER-QTB/fix_qtb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp index c434349d64..20f1b5a2fd 100644 --- a/src/USER-QUIP/pair_quip.cpp +++ b/src/USER-QUIP/pair_quip.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QUIP/pair_quip.h b/src/USER-QUIP/pair_quip.h index 3363bbf463..3040dc0ffd 100644 --- a/src/USER-QUIP/pair_quip.h +++ b/src/USER-QUIP/pair_quip.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 4992e24201..46d7efdf8d 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -https://lammps.sandia.gov/, Sandia National Laboratories +https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h index f367eadfb3..abb2b5b123 100644 --- a/src/USER-REACTION/fix_bond_react.h +++ b/src/USER-REACTION/fix_bond_react.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REACTION/superpose3d.h b/src/USER-REACTION/superpose3d.h index cf1da549ca..d3836691d1 100644 --- a/src/USER-REACTION/superpose3d.h +++ b/src/USER-REACTION/superpose3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/compute_spec_atom.cpp b/src/USER-REAXC/compute_spec_atom.cpp index 827d6e569a..1381f2cf96 100644 --- a/src/USER-REAXC/compute_spec_atom.cpp +++ b/src/USER-REAXC/compute_spec_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Labo0ratories + https://www.lammps.org/, Sandia National Labo0ratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/compute_spec_atom.h b/src/USER-REAXC/compute_spec_atom.h index 32ac9245f6..ce4ce5b1cc 100644 --- a/src/USER-REAXC/compute_spec_atom.h +++ b/src/USER-REAXC/compute_spec_atom.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Labo0ratories + https://www.lammps.org/, Sandia National Labo0ratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index cf6001ccfa..9663d2ea49 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_qeq_reax.h b/src/USER-REAXC/fix_qeq_reax.h index b8130b37c3..f87c7c6294 100644 --- a/src/USER-REAXC/fix_qeq_reax.h +++ b/src/USER-REAXC/fix_qeq_reax.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc.cpp b/src/USER-REAXC/fix_reaxc.cpp index 1010e32ac5..2b39ef5a0e 100644 --- a/src/USER-REAXC/fix_reaxc.cpp +++ b/src/USER-REAXC/fix_reaxc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc.h b/src/USER-REAXC/fix_reaxc.h index bb11f6adb5..6347f30c23 100644 --- a/src/USER-REAXC/fix_reaxc.h +++ b/src/USER-REAXC/fix_reaxc.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc_bonds.cpp b/src/USER-REAXC/fix_reaxc_bonds.cpp index 91c0f0a25b..5fb095578c 100644 --- a/src/USER-REAXC/fix_reaxc_bonds.cpp +++ b/src/USER-REAXC/fix_reaxc_bonds.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc_bonds.h b/src/USER-REAXC/fix_reaxc_bonds.h index 199f3b5b70..fbca39fa95 100644 --- a/src/USER-REAXC/fix_reaxc_bonds.h +++ b/src/USER-REAXC/fix_reaxc_bonds.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc_species.cpp b/src/USER-REAXC/fix_reaxc_species.cpp index 3d38021cf5..be464f9a97 100644 --- a/src/USER-REAXC/fix_reaxc_species.cpp +++ b/src/USER-REAXC/fix_reaxc_species.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc_species.h b/src/USER-REAXC/fix_reaxc_species.h index 1829ef30b6..225e0bcf24 100644 --- a/src/USER-REAXC/fix_reaxc_species.h +++ b/src/USER-REAXC/fix_reaxc_species.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 3936a271f5..100606e9e3 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/pair_reaxc.h b/src/USER-REAXC/pair_reaxc.h index a3d18afab5..c8293ef417 100644 --- a/src/USER-REAXC/pair_reaxc.h +++ b/src/USER-REAXC/pair_reaxc.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp index 9ba631fe68..51bf4fb45e 100644 --- a/src/USER-SCAFACOS/scafacos.cpp +++ b/src/USER-SCAFACOS/scafacos.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SCAFACOS/scafacos.h b/src/USER-SCAFACOS/scafacos.h index a8c0586d29..b42c4df437 100644 --- a/src/USER-SCAFACOS/scafacos.h +++ b/src/USER-SCAFACOS/scafacos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/fix_meso_move.cpp b/src/USER-SDPD/fix_meso_move.cpp index b74f982567..220019ea98 100644 --- a/src/USER-SDPD/fix_meso_move.cpp +++ b/src/USER-SDPD/fix_meso_move.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/fix_meso_move.h b/src/USER-SDPD/fix_meso_move.h index a2e346202b..5a649128e5 100644 --- a/src/USER-SDPD/fix_meso_move.h +++ b/src/USER-SDPD/fix_meso_move.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/fix_rigid_meso.cpp b/src/USER-SDPD/fix_rigid_meso.cpp index aa68990163..7f5a069f38 100644 --- a/src/USER-SDPD/fix_rigid_meso.cpp +++ b/src/USER-SDPD/fix_rigid_meso.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/fix_rigid_meso.h b/src/USER-SDPD/fix_rigid_meso.h index 4a241f1af7..02f6ca74da 100644 --- a/src/USER-SDPD/fix_rigid_meso.h +++ b/src/USER-SDPD/fix_rigid_meso.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp index 4837ba7ded..1e797938f9 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h index 7eec9bbbe2..bafd270e96 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp index cd5d197dab..2cae7517ec 100644 --- a/src/USER-SMD/atom_vec_smd.cpp +++ b/src/USER-SMD/atom_vec_smd.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/atom_vec_smd.h b/src/USER-SMD/atom_vec_smd.h index 90f182f45c..8ad6448bba 100644 --- a/src/USER-SMD/atom_vec_smd.h +++ b/src/USER-SMD/atom_vec_smd.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_contact_radius.cpp b/src/USER-SMD/compute_smd_contact_radius.cpp index f2e14fa38e..82186c96b4 100644 --- a/src/USER-SMD/compute_smd_contact_radius.cpp +++ b/src/USER-SMD/compute_smd_contact_radius.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_contact_radius.h b/src/USER-SMD/compute_smd_contact_radius.h index 0bcbfc54db..503ae386a7 100644 --- a/src/USER-SMD/compute_smd_contact_radius.h +++ b/src/USER-SMD/compute_smd_contact_radius.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_damage.cpp b/src/USER-SMD/compute_smd_damage.cpp index 5d14ff1e9c..23a74123bf 100644 --- a/src/USER-SMD/compute_smd_damage.cpp +++ b/src/USER-SMD/compute_smd_damage.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_damage.h b/src/USER-SMD/compute_smd_damage.h index a9ecafa824..21956c9819 100644 --- a/src/USER-SMD/compute_smd_damage.h +++ b/src/USER-SMD/compute_smd_damage.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_hourglass_error.cpp b/src/USER-SMD/compute_smd_hourglass_error.cpp index 9dfddf8bce..53289c6d12 100644 --- a/src/USER-SMD/compute_smd_hourglass_error.cpp +++ b/src/USER-SMD/compute_smd_hourglass_error.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_hourglass_error.h b/src/USER-SMD/compute_smd_hourglass_error.h index 5e24089de6..b7e513f182 100644 --- a/src/USER-SMD/compute_smd_hourglass_error.h +++ b/src/USER-SMD/compute_smd_hourglass_error.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_internal_energy.cpp b/src/USER-SMD/compute_smd_internal_energy.cpp index 44045ac972..aa59d7cc00 100644 --- a/src/USER-SMD/compute_smd_internal_energy.cpp +++ b/src/USER-SMD/compute_smd_internal_energy.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_internal_energy.h b/src/USER-SMD/compute_smd_internal_energy.h index 05ed11a5bb..3277bf028c 100644 --- a/src/USER-SMD/compute_smd_internal_energy.h +++ b/src/USER-SMD/compute_smd_internal_energy.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_plastic_strain.cpp b/src/USER-SMD/compute_smd_plastic_strain.cpp index a5cedcd4df..5d98650226 100644 --- a/src/USER-SMD/compute_smd_plastic_strain.cpp +++ b/src/USER-SMD/compute_smd_plastic_strain.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_plastic_strain.h b/src/USER-SMD/compute_smd_plastic_strain.h index 61454b7e65..92409afbf8 100644 --- a/src/USER-SMD/compute_smd_plastic_strain.h +++ b/src/USER-SMD/compute_smd_plastic_strain.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_plastic_strain_rate.cpp b/src/USER-SMD/compute_smd_plastic_strain_rate.cpp index 01ce6cd002..da9f4846cc 100644 --- a/src/USER-SMD/compute_smd_plastic_strain_rate.cpp +++ b/src/USER-SMD/compute_smd_plastic_strain_rate.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_plastic_strain_rate.h b/src/USER-SMD/compute_smd_plastic_strain_rate.h index 145b4da39b..745b9ed3cc 100644 --- a/src/USER-SMD/compute_smd_plastic_strain_rate.h +++ b/src/USER-SMD/compute_smd_plastic_strain_rate.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_rho.cpp b/src/USER-SMD/compute_smd_rho.cpp index 1d0b1983a6..cffe71ade3 100644 --- a/src/USER-SMD/compute_smd_rho.cpp +++ b/src/USER-SMD/compute_smd_rho.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_rho.h b/src/USER-SMD/compute_smd_rho.h index b18d874a39..85335bbce8 100644 --- a/src/USER-SMD/compute_smd_rho.h +++ b/src/USER-SMD/compute_smd_rho.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_defgrad.cpp b/src/USER-SMD/compute_smd_tlsph_defgrad.cpp index 8811f50d7b..0611dab47b 100644 --- a/src/USER-SMD/compute_smd_tlsph_defgrad.cpp +++ b/src/USER-SMD/compute_smd_tlsph_defgrad.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_defgrad.h b/src/USER-SMD/compute_smd_tlsph_defgrad.h index 81c60e1897..ece997771b 100644 --- a/src/USER-SMD/compute_smd_tlsph_defgrad.h +++ b/src/USER-SMD/compute_smd_tlsph_defgrad.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_dt.cpp b/src/USER-SMD/compute_smd_tlsph_dt.cpp index 916dd54529..8000de9c59 100644 --- a/src/USER-SMD/compute_smd_tlsph_dt.cpp +++ b/src/USER-SMD/compute_smd_tlsph_dt.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_dt.h b/src/USER-SMD/compute_smd_tlsph_dt.h index 50e3290e57..1fedd6d36d 100644 --- a/src/USER-SMD/compute_smd_tlsph_dt.h +++ b/src/USER-SMD/compute_smd_tlsph_dt.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp b/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp index 280b68c53b..f7d95410ae 100644 --- a/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp +++ b/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_num_neighs.h b/src/USER-SMD/compute_smd_tlsph_num_neighs.h index d8514f3573..ad6311d60d 100644 --- a/src/USER-SMD/compute_smd_tlsph_num_neighs.h +++ b/src/USER-SMD/compute_smd_tlsph_num_neighs.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_shape.cpp b/src/USER-SMD/compute_smd_tlsph_shape.cpp index 6815255ac7..b2d38b2af2 100644 --- a/src/USER-SMD/compute_smd_tlsph_shape.cpp +++ b/src/USER-SMD/compute_smd_tlsph_shape.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_shape.h b/src/USER-SMD/compute_smd_tlsph_shape.h index 2c69003a18..c1b9b69bfb 100644 --- a/src/USER-SMD/compute_smd_tlsph_shape.h +++ b/src/USER-SMD/compute_smd_tlsph_shape.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_strain.cpp b/src/USER-SMD/compute_smd_tlsph_strain.cpp index 692c205efe..19ce976509 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain.cpp +++ b/src/USER-SMD/compute_smd_tlsph_strain.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_strain.h b/src/USER-SMD/compute_smd_tlsph_strain.h index 8ff99f31c6..f94385b7fe 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain.h +++ b/src/USER-SMD/compute_smd_tlsph_strain.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp b/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp index ddb51fd91e..adb0bbcf6d 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp +++ b/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_strain_rate.h b/src/USER-SMD/compute_smd_tlsph_strain_rate.h index a39b4dfb43..35d2a80519 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain_rate.h +++ b/src/USER-SMD/compute_smd_tlsph_strain_rate.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_stress.cpp b/src/USER-SMD/compute_smd_tlsph_stress.cpp index 3a561be597..75a06a45e9 100644 --- a/src/USER-SMD/compute_smd_tlsph_stress.cpp +++ b/src/USER-SMD/compute_smd_tlsph_stress.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_stress.h b/src/USER-SMD/compute_smd_tlsph_stress.h index 92304dc875..7bb0250620 100644 --- a/src/USER-SMD/compute_smd_tlsph_stress.h +++ b/src/USER-SMD/compute_smd_tlsph_stress.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_triangle_vertices.cpp b/src/USER-SMD/compute_smd_triangle_vertices.cpp index d2ddc2b0c3..c4b832faa3 100644 --- a/src/USER-SMD/compute_smd_triangle_vertices.cpp +++ b/src/USER-SMD/compute_smd_triangle_vertices.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_triangle_vertices.h b/src/USER-SMD/compute_smd_triangle_vertices.h index 2a5c92cffe..fe369580aa 100644 --- a/src/USER-SMD/compute_smd_triangle_vertices.h +++ b/src/USER-SMD/compute_smd_triangle_vertices.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_effm.cpp b/src/USER-SMD/compute_smd_ulsph_effm.cpp index ea32cc30f8..edf9355f20 100644 --- a/src/USER-SMD/compute_smd_ulsph_effm.cpp +++ b/src/USER-SMD/compute_smd_ulsph_effm.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_effm.h b/src/USER-SMD/compute_smd_ulsph_effm.h index fef821a919..8839f1dcbc 100644 --- a/src/USER-SMD/compute_smd_ulsph_effm.h +++ b/src/USER-SMD/compute_smd_ulsph_effm.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp b/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp index f0bab265bb..5b900fc15d 100644 --- a/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp +++ b/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_num_neighs.h b/src/USER-SMD/compute_smd_ulsph_num_neighs.h index c4591eba1d..75217d7685 100644 --- a/src/USER-SMD/compute_smd_ulsph_num_neighs.h +++ b/src/USER-SMD/compute_smd_ulsph_num_neighs.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_strain.cpp b/src/USER-SMD/compute_smd_ulsph_strain.cpp index 9a4f480083..3dbfc02391 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain.cpp +++ b/src/USER-SMD/compute_smd_ulsph_strain.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_strain.h b/src/USER-SMD/compute_smd_ulsph_strain.h index db516caf9d..6265a9ab5e 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain.h +++ b/src/USER-SMD/compute_smd_ulsph_strain.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp b/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp index f3c40444fc..d44a6bac70 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp +++ b/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_strain_rate.h b/src/USER-SMD/compute_smd_ulsph_strain_rate.h index 257853e5d1..8ccd5695c1 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain_rate.h +++ b/src/USER-SMD/compute_smd_ulsph_strain_rate.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_stress.cpp b/src/USER-SMD/compute_smd_ulsph_stress.cpp index 9c283a136c..eadfbfc1b0 100644 --- a/src/USER-SMD/compute_smd_ulsph_stress.cpp +++ b/src/USER-SMD/compute_smd_ulsph_stress.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_stress.h b/src/USER-SMD/compute_smd_ulsph_stress.h index 17a23c0af7..bcb6098b64 100644 --- a/src/USER-SMD/compute_smd_ulsph_stress.h +++ b/src/USER-SMD/compute_smd_ulsph_stress.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_vol.cpp b/src/USER-SMD/compute_smd_vol.cpp index 00662ce7cc..873699a591 100644 --- a/src/USER-SMD/compute_smd_vol.cpp +++ b/src/USER-SMD/compute_smd_vol.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_vol.h b/src/USER-SMD/compute_smd_vol.h index 08d6db7c18..ab9143d41c 100644 --- a/src/USER-SMD/compute_smd_vol.h +++ b/src/USER-SMD/compute_smd_vol.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_adjust_dt.cpp b/src/USER-SMD/fix_smd_adjust_dt.cpp index 1a06e0537f..dc5dbd08a9 100644 --- a/src/USER-SMD/fix_smd_adjust_dt.cpp +++ b/src/USER-SMD/fix_smd_adjust_dt.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_adjust_dt.h b/src/USER-SMD/fix_smd_adjust_dt.h index 3c1e8c9b3b..5f6b350be3 100644 --- a/src/USER-SMD/fix_smd_adjust_dt.h +++ b/src/USER-SMD/fix_smd_adjust_dt.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_integrate_tlsph.cpp b/src/USER-SMD/fix_smd_integrate_tlsph.cpp index 4b561dd445..a8257dfebe 100644 --- a/src/USER-SMD/fix_smd_integrate_tlsph.cpp +++ b/src/USER-SMD/fix_smd_integrate_tlsph.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_integrate_tlsph.h b/src/USER-SMD/fix_smd_integrate_tlsph.h index 4342ec3658..c5f86092a4 100644 --- a/src/USER-SMD/fix_smd_integrate_tlsph.h +++ b/src/USER-SMD/fix_smd_integrate_tlsph.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_integrate_ulsph.cpp b/src/USER-SMD/fix_smd_integrate_ulsph.cpp index 8cc5ac1ea5..2c9b71c400 100644 --- a/src/USER-SMD/fix_smd_integrate_ulsph.cpp +++ b/src/USER-SMD/fix_smd_integrate_ulsph.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_integrate_ulsph.h b/src/USER-SMD/fix_smd_integrate_ulsph.h index c3d9af8263..36afceeaaa 100644 --- a/src/USER-SMD/fix_smd_integrate_ulsph.h +++ b/src/USER-SMD/fix_smd_integrate_ulsph.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_move_triangulated_surface.cpp b/src/USER-SMD/fix_smd_move_triangulated_surface.cpp index d20e65bc1a..15ba0ef828 100644 --- a/src/USER-SMD/fix_smd_move_triangulated_surface.cpp +++ b/src/USER-SMD/fix_smd_move_triangulated_surface.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_move_triangulated_surface.h b/src/USER-SMD/fix_smd_move_triangulated_surface.h index 9d850a178a..8fce159121 100644 --- a/src/USER-SMD/fix_smd_move_triangulated_surface.h +++ b/src/USER-SMD/fix_smd_move_triangulated_surface.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_setvel.cpp b/src/USER-SMD/fix_smd_setvel.cpp index 14df8fe3e5..c0c0fccd46 100644 --- a/src/USER-SMD/fix_smd_setvel.cpp +++ b/src/USER-SMD/fix_smd_setvel.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_setvel.h b/src/USER-SMD/fix_smd_setvel.h index 277fd6a390..8791d58c3f 100644 --- a/src/USER-SMD/fix_smd_setvel.h +++ b/src/USER-SMD/fix_smd_setvel.h @@ -11,7 +11,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp index 4e50adb76b..77d8bcc804 100644 --- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp +++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h index d369812c4f..a5a26797e0 100644 --- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.h +++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.h @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_wall_surface.cpp b/src/USER-SMD/fix_smd_wall_surface.cpp index 85877885b5..2e2366f085 100644 --- a/src/USER-SMD/fix_smd_wall_surface.cpp +++ b/src/USER-SMD/fix_smd_wall_surface.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_wall_surface.h b/src/USER-SMD/fix_smd_wall_surface.h index b0c6883a8f..74d7784eee 100644 --- a/src/USER-SMD/fix_smd_wall_surface.h +++ b/src/USER-SMD/fix_smd_wall_surface.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_hertz.cpp b/src/USER-SMD/pair_smd_hertz.cpp index 68a6f92ec6..24e6802a14 100644 --- a/src/USER-SMD/pair_smd_hertz.cpp +++ b/src/USER-SMD/pair_smd_hertz.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_hertz.h b/src/USER-SMD/pair_smd_hertz.h index b9ec92de78..0d3c5b880b 100644 --- a/src/USER-SMD/pair_smd_hertz.h +++ b/src/USER-SMD/pair_smd_hertz.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_tlsph.cpp b/src/USER-SMD/pair_smd_tlsph.cpp index 0893964e35..62e8e5e1c1 100644 --- a/src/USER-SMD/pair_smd_tlsph.cpp +++ b/src/USER-SMD/pair_smd_tlsph.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_tlsph.h b/src/USER-SMD/pair_smd_tlsph.h index a64c42ce78..b641ca71e5 100644 --- a/src/USER-SMD/pair_smd_tlsph.h +++ b/src/USER-SMD/pair_smd_tlsph.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_triangulated_surface.cpp b/src/USER-SMD/pair_smd_triangulated_surface.cpp index fc6529f28f..36a34b5f1c 100644 --- a/src/USER-SMD/pair_smd_triangulated_surface.cpp +++ b/src/USER-SMD/pair_smd_triangulated_surface.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_triangulated_surface.h b/src/USER-SMD/pair_smd_triangulated_surface.h index 71995d04c0..5e2c8e3fc4 100644 --- a/src/USER-SMD/pair_smd_triangulated_surface.h +++ b/src/USER-SMD/pair_smd_triangulated_surface.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_ulsph.cpp b/src/USER-SMD/pair_smd_ulsph.cpp index 2eab579391..38a80195e9 100644 --- a/src/USER-SMD/pair_smd_ulsph.cpp +++ b/src/USER-SMD/pair_smd_ulsph.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_ulsph.h b/src/USER-SMD/pair_smd_ulsph.h index 3af6bd68e0..b9ae311917 100644 --- a/src/USER-SMD/pair_smd_ulsph.h +++ b/src/USER-SMD/pair_smd_ulsph.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/smd_material_models.cpp b/src/USER-SMD/smd_material_models.cpp index 83429dd022..a49b5b034d 100644 --- a/src/USER-SMD/smd_material_models.cpp +++ b/src/USER-SMD/smd_material_models.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/smd_material_models.h b/src/USER-SMD/smd_material_models.h index 1f86605ac8..89dca2155a 100644 --- a/src/USER-SMD/smd_material_models.h +++ b/src/USER-SMD/smd_material_models.h @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp index dfbfd1f255..ff2da85789 100644 --- a/src/USER-SMTBQ/pair_smtbq.cpp +++ b/src/USER-SMTBQ/pair_smtbq.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMTBQ/pair_smtbq.h b/src/USER-SMTBQ/pair_smtbq.h index c72608d128..ec2de51fbc 100644 --- a/src/USER-SMTBQ/pair_smtbq.h +++ b/src/USER-SMTBQ/pair_smtbq.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/atom_vec_sph.cpp b/src/USER-SPH/atom_vec_sph.cpp index 9fc8a9443b..46f9d828e8 100644 --- a/src/USER-SPH/atom_vec_sph.cpp +++ b/src/USER-SPH/atom_vec_sph.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/atom_vec_sph.h b/src/USER-SPH/atom_vec_sph.h index 97f256abcb..2ff254da68 100644 --- a/src/USER-SPH/atom_vec_sph.h +++ b/src/USER-SPH/atom_vec_sph.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_e_atom.cpp b/src/USER-SPH/compute_sph_e_atom.cpp index 0f3185d674..24f81c7997 100644 --- a/src/USER-SPH/compute_sph_e_atom.cpp +++ b/src/USER-SPH/compute_sph_e_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_e_atom.h b/src/USER-SPH/compute_sph_e_atom.h index b0405e887c..fa6d995dcc 100644 --- a/src/USER-SPH/compute_sph_e_atom.h +++ b/src/USER-SPH/compute_sph_e_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_rho_atom.cpp b/src/USER-SPH/compute_sph_rho_atom.cpp index f7921b78a7..08d47326e1 100644 --- a/src/USER-SPH/compute_sph_rho_atom.cpp +++ b/src/USER-SPH/compute_sph_rho_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_rho_atom.h b/src/USER-SPH/compute_sph_rho_atom.h index fdfbbb26df..9c3a367b6c 100644 --- a/src/USER-SPH/compute_sph_rho_atom.h +++ b/src/USER-SPH/compute_sph_rho_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_t_atom.cpp b/src/USER-SPH/compute_sph_t_atom.cpp index c357fe1359..88e6e3443a 100644 --- a/src/USER-SPH/compute_sph_t_atom.cpp +++ b/src/USER-SPH/compute_sph_t_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_t_atom.h b/src/USER-SPH/compute_sph_t_atom.h index bab8de5cb4..937ab6da33 100644 --- a/src/USER-SPH/compute_sph_t_atom.h +++ b/src/USER-SPH/compute_sph_t_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/fix_sph.cpp b/src/USER-SPH/fix_sph.cpp index 9da4cc10ff..9711653951 100644 --- a/src/USER-SPH/fix_sph.cpp +++ b/src/USER-SPH/fix_sph.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/fix_sph.h b/src/USER-SPH/fix_sph.h index 127bfa85ad..5b3d25f666 100644 --- a/src/USER-SPH/fix_sph.h +++ b/src/USER-SPH/fix_sph.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/fix_sph_stationary.cpp b/src/USER-SPH/fix_sph_stationary.cpp index 04cad3dffb..bb3fc6547a 100644 --- a/src/USER-SPH/fix_sph_stationary.cpp +++ b/src/USER-SPH/fix_sph_stationary.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/fix_sph_stationary.h b/src/USER-SPH/fix_sph_stationary.h index 75d8dc5ece..8dde541b0a 100644 --- a/src/USER-SPH/fix_sph_stationary.h +++ b/src/USER-SPH/fix_sph_stationary.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_heatconduction.cpp b/src/USER-SPH/pair_sph_heatconduction.cpp index b83bc3bd37..7a7a5774bd 100644 --- a/src/USER-SPH/pair_sph_heatconduction.cpp +++ b/src/USER-SPH/pair_sph_heatconduction.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_heatconduction.h b/src/USER-SPH/pair_sph_heatconduction.h index 0e5662c7be..bf8a96773f 100644 --- a/src/USER-SPH/pair_sph_heatconduction.h +++ b/src/USER-SPH/pair_sph_heatconduction.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_idealgas.cpp b/src/USER-SPH/pair_sph_idealgas.cpp index a07451317f..41e0f011b7 100644 --- a/src/USER-SPH/pair_sph_idealgas.cpp +++ b/src/USER-SPH/pair_sph_idealgas.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_idealgas.h b/src/USER-SPH/pair_sph_idealgas.h index b6a003c9e0..ad185bcd25 100644 --- a/src/USER-SPH/pair_sph_idealgas.h +++ b/src/USER-SPH/pair_sph_idealgas.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_lj.cpp b/src/USER-SPH/pair_sph_lj.cpp index af67a6951f..4ace66809d 100644 --- a/src/USER-SPH/pair_sph_lj.cpp +++ b/src/USER-SPH/pair_sph_lj.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_lj.h b/src/USER-SPH/pair_sph_lj.h index f48645245c..a934993805 100644 --- a/src/USER-SPH/pair_sph_lj.h +++ b/src/USER-SPH/pair_sph_lj.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_rhosum.cpp b/src/USER-SPH/pair_sph_rhosum.cpp index 3b22e2c617..6d052eff01 100644 --- a/src/USER-SPH/pair_sph_rhosum.cpp +++ b/src/USER-SPH/pair_sph_rhosum.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_rhosum.h b/src/USER-SPH/pair_sph_rhosum.h index cad8706b00..9874e6e2eb 100644 --- a/src/USER-SPH/pair_sph_rhosum.h +++ b/src/USER-SPH/pair_sph_rhosum.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_taitwater.cpp b/src/USER-SPH/pair_sph_taitwater.cpp index ad92ec3950..eb05ab6f93 100644 --- a/src/USER-SPH/pair_sph_taitwater.cpp +++ b/src/USER-SPH/pair_sph_taitwater.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_taitwater.h b/src/USER-SPH/pair_sph_taitwater.h index 78e8b8ba8c..d162106691 100644 --- a/src/USER-SPH/pair_sph_taitwater.h +++ b/src/USER-SPH/pair_sph_taitwater.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_taitwater_morris.cpp b/src/USER-SPH/pair_sph_taitwater_morris.cpp index c43cc2af2b..0cbecc1dcb 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.cpp +++ b/src/USER-SPH/pair_sph_taitwater_morris.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_taitwater_morris.h b/src/USER-SPH/pair_sph_taitwater_morris.h index d789d6ae89..7c1d377319 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.h +++ b/src/USER-SPH/pair_sph_taitwater_morris.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_force_tally.cpp b/src/USER-TALLY/compute_force_tally.cpp index f3065ef695..bc9a79713b 100644 --- a/src/USER-TALLY/compute_force_tally.cpp +++ b/src/USER-TALLY/compute_force_tally.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_force_tally.h b/src/USER-TALLY/compute_force_tally.h index 49dfdc3ced..f35ea9ad0a 100644 --- a/src/USER-TALLY/compute_force_tally.h +++ b/src/USER-TALLY/compute_force_tally.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_heat_flux_tally.cpp b/src/USER-TALLY/compute_heat_flux_tally.cpp index e544e40d20..96456bf775 100644 --- a/src/USER-TALLY/compute_heat_flux_tally.cpp +++ b/src/USER-TALLY/compute_heat_flux_tally.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_heat_flux_tally.h b/src/USER-TALLY/compute_heat_flux_tally.h index 670c7d0ed8..234afa8c68 100644 --- a/src/USER-TALLY/compute_heat_flux_tally.h +++ b/src/USER-TALLY/compute_heat_flux_tally.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_pe_mol_tally.cpp b/src/USER-TALLY/compute_pe_mol_tally.cpp index c0bb7113fa..329c9ff429 100644 --- a/src/USER-TALLY/compute_pe_mol_tally.cpp +++ b/src/USER-TALLY/compute_pe_mol_tally.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_pe_mol_tally.h b/src/USER-TALLY/compute_pe_mol_tally.h index bee22acb0b..3f7457aad5 100644 --- a/src/USER-TALLY/compute_pe_mol_tally.h +++ b/src/USER-TALLY/compute_pe_mol_tally.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_pe_tally.cpp b/src/USER-TALLY/compute_pe_tally.cpp index 2ec73d8483..dae233f830 100644 --- a/src/USER-TALLY/compute_pe_tally.cpp +++ b/src/USER-TALLY/compute_pe_tally.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_pe_tally.h b/src/USER-TALLY/compute_pe_tally.h index ba9909b138..8f6f42a685 100644 --- a/src/USER-TALLY/compute_pe_tally.h +++ b/src/USER-TALLY/compute_pe_tally.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_stress_tally.cpp b/src/USER-TALLY/compute_stress_tally.cpp index 29d109536e..8ae42ddf02 100644 --- a/src/USER-TALLY/compute_stress_tally.cpp +++ b/src/USER-TALLY/compute_stress_tally.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_stress_tally.h b/src/USER-TALLY/compute_stress_tally.h index 5cd3320a12..709a8caa8f 100644 --- a/src/USER-TALLY/compute_stress_tally.h +++ b/src/USER-TALLY/compute_stress_tally.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/compute_pressure_uef.cpp b/src/USER-UEF/compute_pressure_uef.cpp index ca8d975141..5105a58ddf 100644 --- a/src/USER-UEF/compute_pressure_uef.cpp +++ b/src/USER-UEF/compute_pressure_uef.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/compute_pressure_uef.h b/src/USER-UEF/compute_pressure_uef.h index bfb664a451..cbbd241119 100644 --- a/src/USER-UEF/compute_pressure_uef.h +++ b/src/USER-UEF/compute_pressure_uef.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/compute_temp_uef.cpp b/src/USER-UEF/compute_temp_uef.cpp index da7968e3ca..23536330c0 100644 --- a/src/USER-UEF/compute_temp_uef.cpp +++ b/src/USER-UEF/compute_temp_uef.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/compute_temp_uef.h b/src/USER-UEF/compute_temp_uef.h index c41e6d0713..92e9293040 100644 --- a/src/USER-UEF/compute_temp_uef.h +++ b/src/USER-UEF/compute_temp_uef.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/dump_cfg_uef.cpp b/src/USER-UEF/dump_cfg_uef.cpp index 649315dbf5..aea0bad8cf 100644 --- a/src/USER-UEF/dump_cfg_uef.cpp +++ b/src/USER-UEF/dump_cfg_uef.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/dump_cfg_uef.h b/src/USER-UEF/dump_cfg_uef.h index f3fcdd55c2..56df6db033 100644 --- a/src/USER-UEF/dump_cfg_uef.h +++ b/src/USER-UEF/dump_cfg_uef.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/fix_nh_uef.cpp b/src/USER-UEF/fix_nh_uef.cpp index b2fe2833d9..9563644ede 100644 --- a/src/USER-UEF/fix_nh_uef.cpp +++ b/src/USER-UEF/fix_nh_uef.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/fix_npt_uef.cpp b/src/USER-UEF/fix_npt_uef.cpp index a5bf88ded4..cc7b14c015 100644 --- a/src/USER-UEF/fix_npt_uef.cpp +++ b/src/USER-UEF/fix_npt_uef.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/fix_npt_uef.h b/src/USER-UEF/fix_npt_uef.h index 59589c7bbe..a46b388412 100644 --- a/src/USER-UEF/fix_npt_uef.h +++ b/src/USER-UEF/fix_npt_uef.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/fix_nvt_uef.cpp b/src/USER-UEF/fix_nvt_uef.cpp index 88346384d4..fee8f711fa 100644 --- a/src/USER-UEF/fix_nvt_uef.cpp +++ b/src/USER-UEF/fix_nvt_uef.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/fix_nvt_uef.h b/src/USER-UEF/fix_nvt_uef.h index 9c653929ab..7192aa6412 100644 --- a/src/USER-UEF/fix_nvt_uef.h +++ b/src/USER-UEF/fix_nvt_uef.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/uef_utils.cpp b/src/USER-UEF/uef_utils.cpp index 11d9a26fe0..68829c9e78 100644 --- a/src/USER-UEF/uef_utils.cpp +++ b/src/USER-UEF/uef_utils.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/uef_utils.h b/src/USER-UEF/uef_utils.h index e22f9fda0d..073fbf6d0a 100644 --- a/src/USER-UEF/uef_utils.h +++ b/src/USER-UEF/uef_utils.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-VTK/dump_vtk.cpp b/src/USER-VTK/dump_vtk.cpp index 8af5da06dd..28fab54482 100644 --- a/src/USER-VTK/dump_vtk.cpp +++ b/src/USER-VTK/dump_vtk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-VTK/dump_vtk.h b/src/USER-VTK/dump_vtk.h index d4fd53b5c2..9f01469442 100644 --- a/src/USER-VTK/dump_vtk.h +++ b/src/USER-VTK/dump_vtk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp index 0e9bace7e3..7ba687ca34 100644 --- a/src/USER-YAFF/angle_cross.cpp +++ b/src/USER-YAFF/angle_cross.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/angle_cross.h b/src/USER-YAFF/angle_cross.h index 4fe8f5a1ad..a23aea3f38 100644 --- a/src/USER-YAFF/angle_cross.h +++ b/src/USER-YAFF/angle_cross.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp index 716261cbbe..9bfce2a841 100644 --- a/src/USER-YAFF/angle_mm3.cpp +++ b/src/USER-YAFF/angle_mm3.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/angle_mm3.h b/src/USER-YAFF/angle_mm3.h index 574e626649..c61823813e 100644 --- a/src/USER-YAFF/angle_mm3.h +++ b/src/USER-YAFF/angle_mm3.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp index 1bf029726f..7d6cb7cfff 100644 --- a/src/USER-YAFF/bond_mm3.cpp +++ b/src/USER-YAFF/bond_mm3.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/bond_mm3.h b/src/USER-YAFF/bond_mm3.h index 7e8f0589f1..aece32e359 100644 --- a/src/USER-YAFF/bond_mm3.h +++ b/src/USER-YAFF/bond_mm3.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/improper_distharm.cpp b/src/USER-YAFF/improper_distharm.cpp index 55234c8b25..3a176c1f23 100644 --- a/src/USER-YAFF/improper_distharm.cpp +++ b/src/USER-YAFF/improper_distharm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/improper_distharm.h b/src/USER-YAFF/improper_distharm.h index d72a1c2681..e30c63981c 100644 --- a/src/USER-YAFF/improper_distharm.h +++ b/src/USER-YAFF/improper_distharm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/improper_sqdistharm.cpp b/src/USER-YAFF/improper_sqdistharm.cpp index 43f5260305..f542ec5f6c 100644 --- a/src/USER-YAFF/improper_sqdistharm.cpp +++ b/src/USER-YAFF/improper_sqdistharm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/improper_sqdistharm.h b/src/USER-YAFF/improper_sqdistharm.h index f2fc04dfdc..57727929de 100644 --- a/src/USER-YAFF/improper_sqdistharm.h +++ b/src/USER-YAFF/improper_sqdistharm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp index 1775fcad0b..2b366560ca 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h index f8cfdea91f..10fd765f34 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp index 6541cbb39a..ec9e1d8c5a 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h index 3dd95be4ac..9dec102bee 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp index d30326b064..04277ed3c0 100644 --- a/src/VORONOI/compute_voronoi_atom.cpp +++ b/src/VORONOI/compute_voronoi_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h index 742e29f39e..de49636d76 100644 --- a/src/VORONOI/compute_voronoi_atom.h +++ b/src/VORONOI/compute_voronoi_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h index eedffb6689..5601e8b855 100644 --- a/src/accelerator_kokkos.h +++ b/src/accelerator_kokkos.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/accelerator_omp.h b/src/accelerator_omp.h index 52d46f29cf..3f3be3c975 100644 --- a/src/accelerator_omp.h +++ b/src/accelerator_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle.cpp b/src/angle.cpp index 9a223b98e0..d822418141 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle.h b/src/angle.h index d74b5f9a7d..3a6521003e 100644 --- a/src/angle.h +++ b/src/angle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp index 5d2419e4ea..9a4ca8c877 100644 --- a/src/angle_deprecated.cpp +++ b/src/angle_deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_deprecated.h b/src/angle_deprecated.h index df42c34d48..ba94e0ef10 100644 --- a/src/angle_deprecated.h +++ b/src/angle_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp index b089481e92..4fb382790e 100644 --- a/src/angle_hybrid.cpp +++ b/src/angle_hybrid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h index ca357bb505..f0286af6f5 100644 --- a/src/angle_hybrid.h +++ b/src/angle_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp index bd4bd32b68..153a2ad48d 100644 --- a/src/angle_zero.cpp +++ b/src/angle_zero.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_zero.h b/src/angle_zero.h index 2f58378efa..c41fc1a6ff 100644 --- a/src/angle_zero.h +++ b/src/angle_zero.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/arg_info.cpp b/src/arg_info.cpp index 682bb592ef..b83bb141fa 100644 --- a/src/arg_info.cpp +++ b/src/arg_info.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/arg_info.h b/src/arg_info.h index e629778b45..e9d976db8d 100644 --- a/src/arg_info.h +++ b/src/arg_info.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom.cpp b/src/atom.cpp index 1294efaf7f..219beee01c 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom.h b/src/atom.h index 6818b1a962..2fbd12b38e 100644 --- a/src/atom.h +++ b/src/atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_map.cpp b/src/atom_map.cpp index a24c7f8d98..95f09d2639 100644 --- a/src/atom_map.cpp +++ b/src/atom_map.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_map.h b/src/atom_map.h index 1b98c69c26..73f824b43b 100644 --- a/src/atom_map.h +++ b/src/atom_map.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_masks.h b/src/atom_masks.h index 9fb4e8bdf0..00ad0e6e0f 100644 --- a/src/atom_masks.h +++ b/src/atom_masks.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 002c4eac8e..dd13cf3ae0 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec.h b/src/atom_vec.h index 210ec720a7..a65fd17dcd 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 2cc6fc71ba..88584981f5 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index 00af1ce5ca..c4132f8201 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index 28efd7fda3..4670b88af8 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index 3b2195b366..3168c5d23a 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index dd2ab8f9b7..ca66048558 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index 8239ba6bb1..750c03e493 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index b49f461542..38c4893f61 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index d014980e4f..6a77d9886c 100644 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index c9393a8d8f..4327420cee 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index c9b52d2723..3c804a462c 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 5cb520f72a..bfc6c7e6d7 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index 34da38bc1b..176cfc0dd9 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index 19ca510cc4..5a69944501 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index ef93a39fbc..cf33bea364 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 4f07ca71cb..6a1cad5f5c 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index b29c9b94a8..36ec8d6948 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/balance.cpp b/src/balance.cpp index 448f4a50f5..03ee4a8195 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/balance.h b/src/balance.h index 930edba26c..0f2df8c5ee 100644 --- a/src/balance.h +++ b/src/balance.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/body.cpp b/src/body.cpp index bc52750050..51b2672040 100644 --- a/src/body.cpp +++ b/src/body.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/body.h b/src/body.h index b278d67199..27832d2eda 100644 --- a/src/body.h +++ b/src/body.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond.cpp b/src/bond.cpp index 70eb976819..cc13ad6b86 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond.h b/src/bond.h index f5d7d95901..b2b2008b9e 100644 --- a/src/bond.h +++ b/src/bond.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp index b8330b80b3..4f5ec58071 100644 --- a/src/bond_deprecated.cpp +++ b/src/bond_deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_deprecated.h b/src/bond_deprecated.h index 932c90349c..43f58da093 100644 --- a/src/bond_deprecated.h +++ b/src/bond_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index ab2ad95df3..920c251f55 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index ba5da1a57f..d5e059b317 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp index 55a6e2b1bb..3307831331 100644 --- a/src/bond_zero.cpp +++ b/src/bond_zero.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_zero.h b/src/bond_zero.h index ce28cfe97e..c8ed3a666e 100644 --- a/src/bond_zero.h +++ b/src/bond_zero.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/change_box.cpp b/src/change_box.cpp index 46b1700760..91d65bfcad 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/change_box.h b/src/change_box.h index 5b7e8e2988..cfa3a2f3e1 100644 --- a/src/change_box.h +++ b/src/change_box.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/citeme.cpp b/src/citeme.cpp index 369cc5037c..35ff062874 100644 --- a/src/citeme.cpp +++ b/src/citeme.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/citeme.h b/src/citeme.h index 6b259fd418..8f0e6c4bca 100644 --- a/src/citeme.h +++ b/src/citeme.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/comm.cpp b/src/comm.cpp index fe0e9ee468..2dddba11c2 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/comm.h b/src/comm.h index 1804ac173f..e7c07522a9 100644 --- a/src/comm.h +++ b/src/comm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index e4224361ae..ab1b27f1b2 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/comm_brick.h b/src/comm_brick.h index 069c6797c9..9ff177837d 100644 --- a/src/comm_brick.h +++ b/src/comm_brick.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index fec232cb34..e9175094f8 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/comm_tiled.h b/src/comm_tiled.h index 7337e87973..75109e097d 100644 --- a/src/comm_tiled.h +++ b/src/comm_tiled.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/command.h b/src/command.h index 35334fb46e..5e5f9d45bd 100644 --- a/src/command.h +++ b/src/command.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute.cpp b/src/compute.cpp index f00c7c1b43..76a953484b 100644 --- a/src/compute.cpp +++ b/src/compute.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute.h b/src/compute.h index c1d733e50b..05fded9b44 100644 --- a/src/compute.h +++ b/src/compute.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_adf.cpp b/src/compute_adf.cpp index 41ad13072a..0cfed0cd80 100644 --- a/src/compute_adf.cpp +++ b/src/compute_adf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_adf.h b/src/compute_adf.h index 64b78f4506..6f7f8f35a4 100644 --- a/src/compute_adf.h +++ b/src/compute_adf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp index dc147351f3..818d8657b8 100644 --- a/src/compute_aggregate_atom.cpp +++ b/src/compute_aggregate_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h index 151d8954ea..9bacf37ae1 100644 --- a/src/compute_aggregate_atom.h +++ b/src/compute_aggregate_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angle.cpp b/src/compute_angle.cpp index 8ae66264fd..a7980c3885 100644 --- a/src/compute_angle.cpp +++ b/src/compute_angle.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angle.h b/src/compute_angle.h index 9b0b4b1f67..efdbebee10 100644 --- a/src/compute_angle.h +++ b/src/compute_angle.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp index c0b3bb0e94..fa0b52f39c 100644 --- a/src/compute_angle_local.cpp +++ b/src/compute_angle_local.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angle_local.h b/src/compute_angle_local.h index 1c74f6a8b0..3aebfae0a8 100644 --- a/src/compute_angle_local.h +++ b/src/compute_angle_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp index a24138f2e1..787dc43fc6 100644 --- a/src/compute_angmom_chunk.cpp +++ b/src/compute_angmom_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angmom_chunk.h b/src/compute_angmom_chunk.h index ca83589526..384de5cc33 100644 --- a/src/compute_angmom_chunk.h +++ b/src/compute_angmom_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_bond.cpp b/src/compute_bond.cpp index ca1e8f767f..90d451c9f8 100644 --- a/src/compute_bond.cpp +++ b/src/compute_bond.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_bond.h b/src/compute_bond.h index c364bbf052..174fcb06f3 100644 --- a/src/compute_bond.h +++ b/src/compute_bond.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp index 9ba7077c4d..275924d0e5 100644 --- a/src/compute_bond_local.cpp +++ b/src/compute_bond_local.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_bond_local.h b/src/compute_bond_local.h index ec20c4bf98..5ecbaac2a0 100644 --- a/src/compute_bond_local.h +++ b/src/compute_bond_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp index 97ecf34918..5816bee17a 100644 --- a/src/compute_centro_atom.cpp +++ b/src/compute_centro_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_centro_atom.h b/src/compute_centro_atom.h index c1bbc3f821..c7e66cfad1 100644 --- a/src/compute_centro_atom.h +++ b/src/compute_centro_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index 97b52cbf12..c35b6a63e7 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_centroid_stress_atom.h b/src/compute_centroid_stress_atom.h index d70c8d80f2..d332788aa4 100644 --- a/src/compute_centroid_stress_atom.h +++ b/src/compute_centroid_stress_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index cc04e3c6ff..81eafcf8d6 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h index 2b91cfeca6..e2c3ebe96b 100644 --- a/src/compute_chunk_atom.h +++ b/src/compute_chunk_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp index 03ca58a3ee..7409a6de78 100644 --- a/src/compute_chunk_spread_atom.cpp +++ b/src/compute_chunk_spread_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_chunk_spread_atom.h b/src/compute_chunk_spread_atom.h index 316becd8e5..b7cc1d4739 100644 --- a/src/compute_chunk_spread_atom.h +++ b/src/compute_chunk_spread_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp index 6b86104bfc..476af0bfa2 100644 --- a/src/compute_cluster_atom.cpp +++ b/src/compute_cluster_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h index 4808b8aaf4..2f9bd8955c 100644 --- a/src/compute_cluster_atom.h +++ b/src/compute_cluster_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp index e314209ee3..e002e54983 100644 --- a/src/compute_cna_atom.cpp +++ b/src/compute_cna_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_cna_atom.h b/src/compute_cna_atom.h index f96c0efd12..4546a3f66e 100644 --- a/src/compute_cna_atom.h +++ b/src/compute_cna_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_com.cpp b/src/compute_com.cpp index c965d5cf6f..e40fb6d9b3 100644 --- a/src/compute_com.cpp +++ b/src/compute_com.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_com.h b/src/compute_com.h index 8a544a3d8a..73cd0739e9 100644 --- a/src/compute_com.h +++ b/src/compute_com.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp index 93590b307b..1fac12d9ba 100644 --- a/src/compute_com_chunk.cpp +++ b/src/compute_com_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h index ee3f68c909..c2aedaabed 100644 --- a/src/compute_com_chunk.h +++ b/src/compute_com_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_contact_atom.cpp b/src/compute_contact_atom.cpp index cf8b5908e2..46e1389423 100644 --- a/src/compute_contact_atom.cpp +++ b/src/compute_contact_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_contact_atom.h b/src/compute_contact_atom.h index 7fc38d9794..6be62e4b31 100644 --- a/src/compute_contact_atom.h +++ b/src/compute_contact_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp index 0bee756ba6..b61f158d0d 100644 --- a/src/compute_coord_atom.cpp +++ b/src/compute_coord_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h index 4eb5e1ad6b..9ac0a8c3b3 100644 --- a/src/compute_coord_atom.h +++ b/src/compute_coord_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_deprecated.cpp b/src/compute_deprecated.cpp index 5f855e38b2..4747afdf99 100644 --- a/src/compute_deprecated.cpp +++ b/src/compute_deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_deprecated.h b/src/compute_deprecated.h index 4a3e7bb033..74dd997f2a 100644 --- a/src/compute_deprecated.h +++ b/src/compute_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dihedral.cpp b/src/compute_dihedral.cpp index f7deee7858..a411ce1a8b 100644 --- a/src/compute_dihedral.cpp +++ b/src/compute_dihedral.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dihedral.h b/src/compute_dihedral.h index 9875cf6427..f5bf756d0e 100644 --- a/src/compute_dihedral.h +++ b/src/compute_dihedral.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp index dc6366b283..dbb02ff795 100644 --- a/src/compute_dihedral_local.cpp +++ b/src/compute_dihedral_local.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dihedral_local.h b/src/compute_dihedral_local.h index 4d695fdbba..a74d277776 100644 --- a/src/compute_dihedral_local.h +++ b/src/compute_dihedral_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp index 3b26d121a8..161f4a5c2b 100644 --- a/src/compute_dipole_chunk.cpp +++ b/src/compute_dipole_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dipole_chunk.h b/src/compute_dipole_chunk.h index 3bdab111a4..b44852d543 100644 --- a/src/compute_dipole_chunk.h +++ b/src/compute_dipole_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp index 38d7945775..68776c1936 100644 --- a/src/compute_displace_atom.cpp +++ b/src/compute_displace_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h index b4d318c873..79e0a67f7a 100644 --- a/src/compute_displace_atom.h +++ b/src/compute_displace_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_erotate_sphere.cpp b/src/compute_erotate_sphere.cpp index a0c1653a41..22b7c4b46d 100644 --- a/src/compute_erotate_sphere.cpp +++ b/src/compute_erotate_sphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_erotate_sphere.h b/src/compute_erotate_sphere.h index 28110e26d8..09f0604dbd 100644 --- a/src/compute_erotate_sphere.h +++ b/src/compute_erotate_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp index 6fce75570b..af4f902f83 100644 --- a/src/compute_erotate_sphere_atom.cpp +++ b/src/compute_erotate_sphere_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_erotate_sphere_atom.h b/src/compute_erotate_sphere_atom.h index 6f6c798390..b44576d523 100644 --- a/src/compute_erotate_sphere_atom.h +++ b/src/compute_erotate_sphere_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index a78748802f..b0a72080df 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h index e4d719f483..4cf7478d61 100644 --- a/src/compute_fragment_atom.h +++ b/src/compute_fragment_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp index e4cfea5fe0..d64ae5a641 100644 --- a/src/compute_global_atom.cpp +++ b/src/compute_global_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_global_atom.h b/src/compute_global_atom.h index 73661ca178..4f5d5ea00d 100644 --- a/src/compute_global_atom.h +++ b/src/compute_global_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp index db3db9cdea..161126b53a 100644 --- a/src/compute_group_group.cpp +++ b/src/compute_group_group.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_group_group.h b/src/compute_group_group.h index de2e08570b..1a34a19fe6 100644 --- a/src/compute_group_group.h +++ b/src/compute_group_group.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp index bb7932e10c..623f7b9c92 100644 --- a/src/compute_gyration.cpp +++ b/src/compute_gyration.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_gyration.h b/src/compute_gyration.h index a66e0dea5e..2eccb46409 100644 --- a/src/compute_gyration.h +++ b/src/compute_gyration.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp index a0611356af..fe6022cd47 100644 --- a/src/compute_gyration_chunk.cpp +++ b/src/compute_gyration_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h index b347f60a64..1ac6fec341 100644 --- a/src/compute_gyration_chunk.h +++ b/src/compute_gyration_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp index cf3fd869c5..d363d0ae5d 100644 --- a/src/compute_heat_flux.cpp +++ b/src/compute_heat_flux.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_heat_flux.h b/src/compute_heat_flux.h index 2972e7bf50..d8466106e3 100644 --- a/src/compute_heat_flux.h +++ b/src/compute_heat_flux.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_hexorder_atom.cpp b/src/compute_hexorder_atom.cpp index 14dfc4542b..4fd4dc34a0 100644 --- a/src/compute_hexorder_atom.cpp +++ b/src/compute_hexorder_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_hexorder_atom.h b/src/compute_hexorder_atom.h index 84f983a8f7..34653621ea 100644 --- a/src/compute_hexorder_atom.h +++ b/src/compute_hexorder_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_improper.cpp b/src/compute_improper.cpp index aacad88070..42bb247ac0 100644 --- a/src/compute_improper.cpp +++ b/src/compute_improper.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_improper.h b/src/compute_improper.h index 8bc57b92d4..4d7597bcd2 100644 --- a/src/compute_improper.h +++ b/src/compute_improper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_improper_local.cpp b/src/compute_improper_local.cpp index dcd22303e6..7a80ce982a 100644 --- a/src/compute_improper_local.cpp +++ b/src/compute_improper_local.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_improper_local.h b/src/compute_improper_local.h index 791cd40d18..7fe64d12c3 100644 --- a/src/compute_improper_local.h +++ b/src/compute_improper_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp index c6d9b487fb..e60192b3ab 100644 --- a/src/compute_inertia_chunk.cpp +++ b/src/compute_inertia_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h index 279e9b1898..8f8a1c522d 100644 --- a/src/compute_inertia_chunk.h +++ b/src/compute_inertia_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_ke.cpp b/src/compute_ke.cpp index 54403a27a5..ea011eccc1 100644 --- a/src/compute_ke.cpp +++ b/src/compute_ke.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_ke.h b/src/compute_ke.h index 559954f5bd..f9043e2a84 100644 --- a/src/compute_ke.h +++ b/src/compute_ke.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp index f3344a79ca..3f0a0f85ab 100644 --- a/src/compute_ke_atom.cpp +++ b/src/compute_ke_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_ke_atom.h b/src/compute_ke_atom.h index 4ee65aecce..e676dec920 100644 --- a/src/compute_ke_atom.h +++ b/src/compute_ke_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp index c04f2b1431..ce9e10304e 100644 --- a/src/compute_msd.cpp +++ b/src/compute_msd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_msd.h b/src/compute_msd.h index 2904d95ec9..9649559756 100644 --- a/src/compute_msd.h +++ b/src/compute_msd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp index 099f8f6735..74528da2f6 100644 --- a/src/compute_msd_chunk.cpp +++ b/src/compute_msd_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h index 221c65d753..3dbf994909 100644 --- a/src/compute_msd_chunk.h +++ b/src/compute_msd_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp index 8226263eaa..1422614ae1 100644 --- a/src/compute_omega_chunk.cpp +++ b/src/compute_omega_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_omega_chunk.h b/src/compute_omega_chunk.h index 580a0f52ad..f1fc87f0ed 100644 --- a/src/compute_omega_chunk.h +++ b/src/compute_omega_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index 3b93830bf5..b77e68062f 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index 336eaddbce..3394feb4ab 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp index 1cd227ae40..a5bf54d5ef 100644 --- a/src/compute_pair.cpp +++ b/src/compute_pair.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pair.h b/src/compute_pair.h index 63ac5a582a..c2de4b7bc4 100644 --- a/src/compute_pair.h +++ b/src/compute_pair.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp index 5a42b254fd..af0f20014c 100644 --- a/src/compute_pair_local.cpp +++ b/src/compute_pair_local.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pair_local.h b/src/compute_pair_local.h index 9070fe728e..8a3f5860fd 100644 --- a/src/compute_pair_local.h +++ b/src/compute_pair_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp index 710042bccb..e48b436c85 100644 --- a/src/compute_pe.cpp +++ b/src/compute_pe.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pe.h b/src/compute_pe.h index 8583efad74..7dbced863d 100644 --- a/src/compute_pe.h +++ b/src/compute_pe.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp index 5285473cc8..3df72726c8 100644 --- a/src/compute_pe_atom.cpp +++ b/src/compute_pe_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h index 718e1339fe..57015550ac 100644 --- a/src/compute_pe_atom.h +++ b/src/compute_pe_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index cb3670a481..435ef7a3e9 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pressure.h b/src/compute_pressure.h index c4039729bb..f0dcda7330 100644 --- a/src/compute_pressure.h +++ b/src/compute_pressure.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index 103cae8826..c9d0353e6c 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index 0981921a92..929bc6ede0 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp index 555af5e119..1fc430d13c 100644 --- a/src/compute_property_chunk.cpp +++ b/src/compute_property_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h index 36bac44df0..2f882f1930 100644 --- a/src/compute_property_chunk.h +++ b/src/compute_property_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp index 29cc3312d8..7fd6d876ed 100644 --- a/src/compute_property_local.cpp +++ b/src/compute_property_local.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_local.h b/src/compute_property_local.h index 5dbdea3eca..419c31eeb2 100644 --- a/src/compute_property_local.h +++ b/src/compute_property_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index 622ebfd865..59b456d40e 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_rdf.h b/src/compute_rdf.h index 77a8a23c92..4a0de6522f 100644 --- a/src/compute_rdf.h +++ b/src/compute_rdf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index 6732d1d7ab..a471b954ed 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce.h b/src/compute_reduce.h index ec1ad85bfb..24745a456a 100644 --- a/src/compute_reduce.h +++ b/src/compute_reduce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp index c84402f510..a2aac9c95c 100644 --- a/src/compute_reduce_chunk.cpp +++ b/src/compute_reduce_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce_chunk.h b/src/compute_reduce_chunk.h index 9b78068e14..350db72df7 100644 --- a/src/compute_reduce_chunk.h +++ b/src/compute_reduce_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp index bb1b78baf2..1aace48f41 100644 --- a/src/compute_reduce_region.cpp +++ b/src/compute_reduce_region.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce_region.h b/src/compute_reduce_region.h index 2f984684ec..08d7e9a55f 100644 --- a/src/compute_reduce_region.h +++ b/src/compute_reduce_region.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_slice.cpp b/src/compute_slice.cpp index 934834dea1..42eacc2523 100644 --- a/src/compute_slice.cpp +++ b/src/compute_slice.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_slice.h b/src/compute_slice.h index 1fcf2f7683..cd70516f11 100644 --- a/src/compute_slice.h +++ b/src/compute_slice.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp index 83dd945251..d71623bc54 100644 --- a/src/compute_stress_atom.cpp +++ b/src/compute_stress_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h index 09e8e8f972..4d126df0b4 100644 --- a/src/compute_stress_atom.h +++ b/src/compute_stress_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp index f6257b7160..b225cee2a1 100644 --- a/src/compute_temp.cpp +++ b/src/compute_temp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp.h b/src/compute_temp.h index 31b924d6c2..efc7ff2ab0 100644 --- a/src/compute_temp.h +++ b/src/compute_temp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index 9d165e54e8..60014c7e21 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h index 1a0a107fba..7a84cad902 100644 --- a/src/compute_temp_chunk.h +++ b/src/compute_temp_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp index 8ed20faa67..4ed4a669a5 100644 --- a/src/compute_temp_com.cpp +++ b/src/compute_temp_com.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_com.h b/src/compute_temp_com.h index 7e6e9dfa13..3887bcdbd2 100644 --- a/src/compute_temp_com.h +++ b/src/compute_temp_com.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp index d1668504d0..0c158e96e6 100644 --- a/src/compute_temp_deform.cpp +++ b/src/compute_temp_deform.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_deform.h b/src/compute_temp_deform.h index 5549f11bf2..572d09d041 100644 --- a/src/compute_temp_deform.h +++ b/src/compute_temp_deform.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp index 65f347f883..72297c8379 100644 --- a/src/compute_temp_partial.cpp +++ b/src/compute_temp_partial.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h index 201a3b8d5b..8021e8cc57 100644 --- a/src/compute_temp_partial.h +++ b/src/compute_temp_partial.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp index 5160e71c3a..ff6bc36a08 100644 --- a/src/compute_temp_profile.cpp +++ b/src/compute_temp_profile.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h index f2b0398ba5..9cad1f26ec 100644 --- a/src/compute_temp_profile.h +++ b/src/compute_temp_profile.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp index e0f58360f0..9630b70cf9 100644 --- a/src/compute_temp_ramp.cpp +++ b/src/compute_temp_ramp.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h index 1cf194d05e..55fc989c3c 100644 --- a/src/compute_temp_ramp.h +++ b/src/compute_temp_ramp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp index d197f10eed..34c0206eeb 100644 --- a/src/compute_temp_region.cpp +++ b/src/compute_temp_region.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_region.h b/src/compute_temp_region.h index d1cef3abb7..ba730f91ab 100644 --- a/src/compute_temp_region.h +++ b/src/compute_temp_region.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index 1e065e16e2..a1e3665cc9 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_sphere.h b/src/compute_temp_sphere.h index 81f3c8f625..0e0ae0bc59 100644 --- a/src/compute_temp_sphere.h +++ b/src/compute_temp_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp index 1397afdb9e..508956bb27 100644 --- a/src/compute_torque_chunk.cpp +++ b/src/compute_torque_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h index fbae1e990d..928af35236 100644 --- a/src/compute_torque_chunk.h +++ b/src/compute_torque_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp index 93c252c68c..ba88c6d2c1 100644 --- a/src/compute_vacf.cpp +++ b/src/compute_vacf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_vacf.h b/src/compute_vacf.h index 1956af1190..bb318a2b1a 100644 --- a/src/compute_vacf.h +++ b/src/compute_vacf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp index b1b584ffe0..8148ed3356 100644 --- a/src/compute_vcm_chunk.cpp +++ b/src/compute_vcm_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h index f58426f330..3f25a73585 100644 --- a/src/compute_vcm_chunk.h +++ b/src/compute_vcm_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index b794ab16ec..02efba7e93 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_atoms.h b/src/create_atoms.h index a3cf95b08e..1d62c801e8 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index fd099ec385..99cfdfa958 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_bonds.h b/src/create_bonds.h index 1e0d3f3a40..eae90bef7f 100644 --- a/src/create_bonds.h +++ b/src/create_bonds.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_box.cpp b/src/create_box.cpp index 34dfa8a653..34d840dfd3 100644 --- a/src/create_box.cpp +++ b/src/create_box.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_box.h b/src/create_box.h index 4738c82a02..c5a24f280a 100644 --- a/src/create_box.h +++ b/src/create_box.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index a6e3293ac2..a9c25200d1 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/delete_atoms.h b/src/delete_atoms.h index 5be7bdeeca..07d1b1352a 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index 526f5527dc..9947434da3 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/delete_bonds.h b/src/delete_bonds.h index 991a962343..6146104161 100644 --- a/src/delete_bonds.h +++ b/src/delete_bonds.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/deprecated.cpp b/src/deprecated.cpp index fa92f5569b..fb2fa887b1 100644 --- a/src/deprecated.cpp +++ b/src/deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/deprecated.h b/src/deprecated.h index a96f3cba1a..b06599edf4 100644 --- a/src/deprecated.h +++ b/src/deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral.cpp b/src/dihedral.cpp index 579baefe74..a0b6746a2c 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral.h b/src/dihedral.h index 1df30902aa..81daeef201 100644 --- a/src/dihedral.h +++ b/src/dihedral.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp index 9392419385..b1964d5210 100644 --- a/src/dihedral_deprecated.cpp +++ b/src/dihedral_deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_deprecated.h b/src/dihedral_deprecated.h index 0f09b83f18..a0a287931e 100644 --- a/src/dihedral_deprecated.h +++ b/src/dihedral_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp index bf56b97a3c..8088719491 100644 --- a/src/dihedral_hybrid.cpp +++ b/src/dihedral_hybrid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_hybrid.h b/src/dihedral_hybrid.h index 85bbb1bbfd..04a88e7651 100644 --- a/src/dihedral_hybrid.h +++ b/src/dihedral_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp index e86dfb48f6..b995e2f935 100644 --- a/src/dihedral_zero.cpp +++ b/src/dihedral_zero.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_zero.h b/src/dihedral_zero.h index 36a4bc1d52..7349f95130 100644 --- a/src/dihedral_zero.h +++ b/src/dihedral_zero.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp index d481ce8dc2..88298c1241 100644 --- a/src/displace_atoms.cpp +++ b/src/displace_atoms.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/displace_atoms.h b/src/displace_atoms.h index fec9f49714..e1a0947125 100644 --- a/src/displace_atoms.h +++ b/src/displace_atoms.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/domain.cpp b/src/domain.cpp index 1aec4b66a5..5f780d523c 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/domain.h b/src/domain.h index 455418ad9d..2a812218f1 100644 --- a/src/domain.h +++ b/src/domain.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump.cpp b/src/dump.cpp index 9478101355..1f54724925 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump.h b/src/dump.h index 7c4fb218bf..05e09a929a 100644 --- a/src/dump.h +++ b/src/dump.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp index e7df606892..79aaa1ffcd 100644 --- a/src/dump_atom.cpp +++ b/src/dump_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_atom.h b/src/dump_atom.h index 20b042b23d..b960bf3665 100644 --- a/src/dump_atom.h +++ b/src/dump_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp index 74f5ebaf40..28f5a35a4b 100644 --- a/src/dump_cfg.cpp +++ b/src/dump_cfg.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_cfg.h b/src/dump_cfg.h index 30ea2259ee..49699a2789 100644 --- a/src/dump_cfg.h +++ b/src/dump_cfg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index c7cc6c9c9f..5f2acfda57 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_custom.h b/src/dump_custom.h index d981a18bc2..1bf1dc46b6 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_dcd.cpp b/src/dump_dcd.cpp index fde291f34d..268c273064 100644 --- a/src/dump_dcd.cpp +++ b/src/dump_dcd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_dcd.h b/src/dump_dcd.h index 80e08c2394..b445742104 100644 --- a/src/dump_dcd.h +++ b/src/dump_dcd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_deprecated.cpp b/src/dump_deprecated.cpp index 938de19e1d..fdd9d06dbc 100644 --- a/src/dump_deprecated.cpp +++ b/src/dump_deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_deprecated.h b/src/dump_deprecated.h index 2fdb297312..811fde2edb 100644 --- a/src/dump_deprecated.h +++ b/src/dump_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_image.cpp b/src/dump_image.cpp index b43e97c81f..f6ca49851d 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_image.h b/src/dump_image.h index a65815db90..e3bf1a9183 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 83cbf58662..437d5c353c 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_local.h b/src/dump_local.h index 80dde7e300..1bbdbb1db7 100644 --- a/src/dump_local.h +++ b/src/dump_local.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_movie.cpp b/src/dump_movie.cpp index 85484a5c51..fb834b5fb0 100644 --- a/src/dump_movie.cpp +++ b/src/dump_movie.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_movie.h b/src/dump_movie.h index ed2531360a..1c41cb09b5 100644 --- a/src/dump_movie.h +++ b/src/dump_movie.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp index 971fff1628..ebbd432f5d 100644 --- a/src/dump_xyz.cpp +++ b/src/dump_xyz.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_xyz.h b/src/dump_xyz.h index 88f20e7f81..b517a1db13 100644 --- a/src/dump_xyz.h +++ b/src/dump_xyz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/error.cpp b/src/error.cpp index 3682f2f78f..491c72bdbb 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/error.h b/src/error.h index 42bbc29fcd..b92a8f1e7a 100644 --- a/src/error.h +++ b/src/error.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/exceptions.h b/src/exceptions.h index 3610a6fcbf..d05e14eeb7 100644 --- a/src/exceptions.h +++ b/src/exceptions.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/file_writer.h b/src/file_writer.h index 8efbd66c8e..473975d7fe 100644 --- a/src/file_writer.h +++ b/src/file_writer.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/finish.cpp b/src/finish.cpp index 88334a4953..210b48dcb7 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/finish.h b/src/finish.h index 3dce1f70b3..8eeb4c213d 100644 --- a/src/finish.h +++ b/src/finish.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix.cpp b/src/fix.cpp index 43bc50d7c3..8f5b60535c 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix.h b/src/fix.h index 2aa2c35a98..251c286ec0 100644 --- a/src/fix.h +++ b/src/fix.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 30fae06e4a..670c0dc4be 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_adapt.h b/src/fix_adapt.h index 56ba91363c..db3dcf269c 100644 --- a/src/fix_adapt.h +++ b/src/fix_adapt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp index e9eeafceb4..1aff86fb58 100644 --- a/src/fix_addforce.cpp +++ b/src/fix_addforce.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_addforce.h b/src/fix_addforce.h index 9f08c2381e..507bb26acb 100644 --- a/src/fix_addforce.h +++ b/src/fix_addforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp index cdada52447..1b55e65bb1 100644 --- a/src/fix_ave_atom.cpp +++ b/src/fix_ave_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h index b33cc8e250..0cb1ad80bc 100644 --- a/src/fix_ave_atom.h +++ b/src/fix_ave_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index be50a69f06..1328a27376 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h index ceb34e2ce7..e7beed341f 100644 --- a/src/fix_ave_chunk.h +++ b/src/fix_ave_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp index ede1cc251c..92b5ea3693 100644 --- a/src/fix_ave_correlate.cpp +++ b/src/fix_ave_correlate.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 3331b5070e..d551ba7b92 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 45d31e0a53..92b03035b3 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index d50098d2c6..0158d04377 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp index d1902c18f7..63321bf53e 100644 --- a/src/fix_ave_histo_weight.cpp +++ b/src/fix_ave_histo_weight.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_histo_weight.h b/src/fix_ave_histo_weight.h index 6fd35ab8b0..cd1d1c0465 100644 --- a/src/fix_ave_histo_weight.h +++ b/src/fix_ave_histo_weight.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 7c60db61ad..da9cd89e5e 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index d8b131db3c..391a06f495 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp index 81557bb4d6..cd8009c81b 100644 --- a/src/fix_aveforce.cpp +++ b/src/fix_aveforce.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_aveforce.h b/src/fix_aveforce.h index 9749e116b6..c9e7735a42 100644 --- a/src/fix_aveforce.h +++ b/src/fix_aveforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp index e1e4b7ab12..40fa7255f6 100644 --- a/src/fix_balance.cpp +++ b/src/fix_balance.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_balance.h b/src/fix_balance.h index b72148a640..02e4a159a9 100644 --- a/src/fix_balance.h +++ b/src/fix_balance.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp index 008274bab2..8783e12b75 100644 --- a/src/fix_box_relax.cpp +++ b/src/fix_box_relax.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h index 34b90f0c5a..228f1ad88a 100644 --- a/src/fix_box_relax.h +++ b/src/fix_box_relax.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_controller.cpp b/src/fix_controller.cpp index 27575cbe17..71005e4427 100644 --- a/src/fix_controller.cpp +++ b/src/fix_controller.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_controller.h b/src/fix_controller.h index 4ceae85148..b5678690bd 100644 --- a/src/fix_controller.h +++ b/src/fix_controller.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index d3ea979bc3..4d923ae7ff 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_deform.h b/src/fix_deform.h index b63ded1588..c1becf58f9 100644 --- a/src/fix_deform.h +++ b/src/fix_deform.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_deprecated.cpp b/src/fix_deprecated.cpp index 2f3966dd59..c7422eeaf8 100644 --- a/src/fix_deprecated.cpp +++ b/src/fix_deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_deprecated.h b/src/fix_deprecated.h index 72a24b61bd..a2260ad652 100644 --- a/src/fix_deprecated.h +++ b/src/fix_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_drag.cpp b/src/fix_drag.cpp index 5c6ebfa649..69aa104d52 100644 --- a/src/fix_drag.cpp +++ b/src/fix_drag.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_drag.h b/src/fix_drag.h index 589dd2a41a..b5e978f590 100644 --- a/src/fix_drag.h +++ b/src/fix_drag.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_dt_reset.cpp b/src/fix_dt_reset.cpp index 53c05e20f2..6dfac5ff3e 100644 --- a/src/fix_dt_reset.cpp +++ b/src/fix_dt_reset.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_dt_reset.h b/src/fix_dt_reset.h index 5ffbbc2008..01cca3b41f 100644 --- a/src/fix_dt_reset.h +++ b/src/fix_dt_reset.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_dummy.cpp b/src/fix_dummy.cpp index 05c71550d3..d8a4df173b 100644 --- a/src/fix_dummy.cpp +++ b/src/fix_dummy.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_dummy.h b/src/fix_dummy.h index 5c04135f30..970e9fb23a 100644 --- a/src/fix_dummy.h +++ b/src/fix_dummy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp index fcb84bb261..abff16d21e 100644 --- a/src/fix_enforce2d.cpp +++ b/src/fix_enforce2d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h index 9625bdcd60..afaa28f06f 100644 --- a/src/fix_enforce2d.h +++ b/src/fix_enforce2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_external.cpp b/src/fix_external.cpp index b9fa88d6a8..8bede4ee19 100644 --- a/src/fix_external.cpp +++ b/src/fix_external.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_external.h b/src/fix_external.h index 65d3512bc3..0ace978f99 100644 --- a/src/fix_external.h +++ b/src/fix_external.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp index 957b723f69..743fc705d2 100644 --- a/src/fix_gravity.cpp +++ b/src/fix_gravity.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_gravity.h b/src/fix_gravity.h index efa88e917c..31b6eb3478 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_group.cpp b/src/fix_group.cpp index 5aaa54d6ed..a66aab982e 100644 --- a/src/fix_group.cpp +++ b/src/fix_group.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_group.h b/src/fix_group.h index bf64422d4c..ff25ce4135 100644 --- a/src/fix_group.h +++ b/src/fix_group.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index 386aebe213..95faca893c 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_halt.h b/src/fix_halt.h index d798cb642a..73eab2d930 100644 --- a/src/fix_halt.h +++ b/src/fix_halt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp index d294394044..6ceaf9c71e 100644 --- a/src/fix_heat.cpp +++ b/src/fix_heat.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_heat.h b/src/fix_heat.h index 65876786bf..a6a0e00813 100644 --- a/src/fix_heat.h +++ b/src/fix_heat.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp index 4760ffb39e..838d9bdaab 100644 --- a/src/fix_indent.cpp +++ b/src/fix_indent.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_indent.h b/src/fix_indent.h index 3c7cb13adf..e8b9d7055f 100644 --- a/src/fix_indent.h +++ b/src/fix_indent.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 746b4a6946..92fa6a42c5 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 6c18737dc3..2c881d9329 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp index 5603c0835c..90901534ad 100644 --- a/src/fix_lineforce.cpp +++ b/src/fix_lineforce.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_lineforce.h b/src/fix_lineforce.h index 9cff8c0575..8151fc86db 100644 --- a/src/fix_lineforce.h +++ b/src/fix_lineforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_minimize.cpp b/src/fix_minimize.cpp index 9766524fac..43f0943b14 100644 --- a/src/fix_minimize.cpp +++ b/src/fix_minimize.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_minimize.h b/src/fix_minimize.h index 2a796e0de7..690b2790de 100644 --- a/src/fix_minimize.h +++ b/src/fix_minimize.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_momentum.cpp b/src/fix_momentum.cpp index 7d005b6251..19a9bd0acd 100644 --- a/src/fix_momentum.cpp +++ b/src/fix_momentum.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_momentum.h b/src/fix_momentum.h index 1e5ea8f160..43d3d174be 100644 --- a/src/fix_momentum.h +++ b/src/fix_momentum.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_move.cpp b/src/fix_move.cpp index 8fc53386a6..2cd945f082 100644 --- a/src/fix_move.cpp +++ b/src/fix_move.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_move.h b/src/fix_move.h index d346bc8fc6..02f573e000 100644 --- a/src/fix_move.h +++ b/src/fix_move.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index 101032e7e0..15d49793b2 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h index 2d26d26a19..de89c9a3cb 100644 --- a/src/fix_neigh_history.h +++ b/src/fix_neigh_history.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index a48678a930..40940977a6 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nh.h b/src/fix_nh.h index da7c25b357..ef541a0e05 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nh_sphere.cpp b/src/fix_nh_sphere.cpp index 50ae4a5a03..3aa22ffe3e 100644 --- a/src/fix_nh_sphere.cpp +++ b/src/fix_nh_sphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nh_sphere.h b/src/fix_nh_sphere.h index 0aa5d7fd9f..d07e63fb77 100644 --- a/src/fix_nh_sphere.h +++ b/src/fix_nh_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nph.cpp b/src/fix_nph.cpp index c12ce5ade6..2f007c803e 100644 --- a/src/fix_nph.cpp +++ b/src/fix_nph.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nph.h b/src/fix_nph.h index 0ef84a6a2f..f485bd9b81 100644 --- a/src/fix_nph.h +++ b/src/fix_nph.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nph_sphere.cpp b/src/fix_nph_sphere.cpp index 24f1ff722e..bd51c3b7f7 100644 --- a/src/fix_nph_sphere.cpp +++ b/src/fix_nph_sphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nph_sphere.h b/src/fix_nph_sphere.h index bccdf4a209..6376176b20 100644 --- a/src/fix_nph_sphere.h +++ b/src/fix_nph_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_npt.cpp b/src/fix_npt.cpp index db17e0c852..fb02919041 100644 --- a/src/fix_npt.cpp +++ b/src/fix_npt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_npt.h b/src/fix_npt.h index 5e647363e2..582467c4d0 100644 --- a/src/fix_npt.h +++ b/src/fix_npt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_npt_sphere.cpp b/src/fix_npt_sphere.cpp index 1659db4117..fe5d5df6f6 100644 --- a/src/fix_npt_sphere.cpp +++ b/src/fix_npt_sphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_npt_sphere.h b/src/fix_npt_sphere.h index 7a3c052e08..b53328b5f8 100644 --- a/src/fix_npt_sphere.h +++ b/src/fix_npt_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index ee90baa864..dbe2f0a9dc 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_numdiff.h b/src/fix_numdiff.h index 2297331a31..b6b97c21bd 100644 --- a/src/fix_numdiff.h +++ b/src/fix_numdiff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp index 2e677c25d5..0ac89f5e26 100644 --- a/src/fix_nve.cpp +++ b/src/fix_nve.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve.h b/src/fix_nve.h index 6a4e3b1ce4..864da8596c 100644 --- a/src/fix_nve.h +++ b/src/fix_nve.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp index e39f0ab162..9aba474789 100644 --- a/src/fix_nve_limit.cpp +++ b/src/fix_nve_limit.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index 0fcd02c14e..d23b680796 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp index 4dc95c6338..de24c7fef0 100644 --- a/src/fix_nve_noforce.cpp +++ b/src/fix_nve_noforce.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_noforce.h b/src/fix_nve_noforce.h index 75fbb3446c..fe3081aac2 100644 --- a/src/fix_nve_noforce.h +++ b/src/fix_nve_noforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp index 61daf69266..543b94b46b 100644 --- a/src/fix_nve_sphere.cpp +++ b/src/fix_nve_sphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_sphere.h b/src/fix_nve_sphere.h index b197f6d1fc..7eb6b39b35 100644 --- a/src/fix_nve_sphere.h +++ b/src/fix_nve_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nvt.cpp b/src/fix_nvt.cpp index e22a368338..e27f3ccc67 100644 --- a/src/fix_nvt.cpp +++ b/src/fix_nvt.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nvt.h b/src/fix_nvt.h index 2a13037b15..f6ab23b96b 100644 --- a/src/fix_nvt.h +++ b/src/fix_nvt.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp index 0bdd9d8ea4..cd819f8705 100644 --- a/src/fix_nvt_sllod.cpp +++ b/src/fix_nvt_sllod.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nvt_sphere.cpp b/src/fix_nvt_sphere.cpp index 3a97b4b134..aff4462356 100644 --- a/src/fix_nvt_sphere.cpp +++ b/src/fix_nvt_sphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nvt_sphere.h b/src/fix_nvt_sphere.h index ed21d3e7f5..e0d7716fdb 100644 --- a/src/fix_nvt_sphere.h +++ b/src/fix_nvt_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp index b017423822..baad522ec6 100644 --- a/src/fix_planeforce.cpp +++ b/src/fix_planeforce.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_planeforce.h b/src/fix_planeforce.h index 2672a23fe3..12a8b3f34a 100644 --- a/src/fix_planeforce.h +++ b/src/fix_planeforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp index 6300ed1469..e03e943eb5 100644 --- a/src/fix_press_berendsen.cpp +++ b/src/fix_press_berendsen.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_press_berendsen.h b/src/fix_press_berendsen.h index e2b8467f2e..806e6698f7 100644 --- a/src/fix_press_berendsen.h +++ b/src/fix_press_berendsen.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_print.cpp b/src/fix_print.cpp index 015dcbf547..fa1eba4842 100644 --- a/src/fix_print.cpp +++ b/src/fix_print.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_print.h b/src/fix_print.h index d900c2ae0a..82e72d725a 100644 --- a/src/fix_print.h +++ b/src/fix_print.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index c9e361cbdf..4d22faf83b 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index 6884c548dc..4d25545f9d 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp index e47a49aee5..1b22144643 100644 --- a/src/fix_read_restart.cpp +++ b/src/fix_read_restart.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_read_restart.h b/src/fix_read_restart.h index 17fce1ed26..8431803f05 100644 --- a/src/fix_read_restart.h +++ b/src/fix_read_restart.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp index b13be6ff58..76e59014be 100644 --- a/src/fix_recenter.cpp +++ b/src/fix_recenter.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_recenter.h b/src/fix_recenter.h index 1aedb8e7fc..53fe65100b 100644 --- a/src/fix_recenter.h +++ b/src/fix_recenter.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp index db9ab01a78..64cd44ed42 100644 --- a/src/fix_respa.cpp +++ b/src/fix_respa.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_respa.h b/src/fix_respa.h index 5c6a3087bf..a1c477c6d7 100644 --- a/src/fix_respa.h +++ b/src/fix_respa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index 5cdfdfa397..fc3356f88d 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_restrain.h b/src/fix_restrain.h index c8c09e2df4..d42d639204 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp index 0de5d50385..75b79617b6 100644 --- a/src/fix_setforce.cpp +++ b/src/fix_setforce.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_setforce.h b/src/fix_setforce.h index dee3adeff5..aed39abaf0 100644 --- a/src/fix_setforce.h +++ b/src/fix_setforce.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp index 019e7947d3..dc3001c0fc 100644 --- a/src/fix_spring.cpp +++ b/src/fix_spring.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring.h b/src/fix_spring.h index b8c9215b56..d8a2a30307 100644 --- a/src/fix_spring.h +++ b/src/fix_spring.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp index 7f5632f333..90db93b9ad 100644 --- a/src/fix_spring_chunk.cpp +++ b/src/fix_spring_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_chunk.h b/src/fix_spring_chunk.h index 7b60f4a4f6..53f4c67810 100644 --- a/src/fix_spring_chunk.h +++ b/src/fix_spring_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_rg.cpp b/src/fix_spring_rg.cpp index 3f0eb6b0d3..a6bdbd3631 100644 --- a/src/fix_spring_rg.cpp +++ b/src/fix_spring_rg.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_rg.h b/src/fix_spring_rg.h index 4c4a8e4c86..997580c4c2 100644 --- a/src/fix_spring_rg.h +++ b/src/fix_spring_rg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp index 423db8c116..43fe9e40b6 100644 --- a/src/fix_spring_self.cpp +++ b/src/fix_spring_self.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_self.h b/src/fix_spring_self.h index 615cfcc010..03c12ca13b 100644 --- a/src/fix_spring_self.h +++ b/src/fix_spring_self.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store.cpp b/src/fix_store.cpp index f7d7f976b2..e121cd8f08 100644 --- a/src/fix_store.cpp +++ b/src/fix_store.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store.h b/src/fix_store.h index b96c8aeb79..a30e2d5c1f 100644 --- a/src/fix_store.h +++ b/src/fix_store.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp index e7e03053e0..f7832cd599 100644 --- a/src/fix_store_force.cpp +++ b/src/fix_store_force.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store_force.h b/src/fix_store_force.h index 08f5a59235..31b042b5ca 100644 --- a/src/fix_store_force.h +++ b/src/fix_store_force.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp index 5ae196798e..2a97ebceb6 100644 --- a/src/fix_store_state.cpp +++ b/src/fix_store_state.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store_state.h b/src/fix_store_state.h index 1aebe1541a..59c17341f1 100644 --- a/src/fix_store_state.h +++ b/src/fix_store_state.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp index 06557e32be..19ec4b52bd 100644 --- a/src/fix_temp_berendsen.cpp +++ b/src/fix_temp_berendsen.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_berendsen.h b/src/fix_temp_berendsen.h index 833474a76f..f45a5e7f03 100644 --- a/src/fix_temp_berendsen.h +++ b/src/fix_temp_berendsen.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp index 4e49b33757..f4da7a3c5b 100644 --- a/src/fix_temp_csld.cpp +++ b/src/fix_temp_csld.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_csld.h b/src/fix_temp_csld.h index 57b04981af..687e79079f 100644 --- a/src/fix_temp_csld.h +++ b/src/fix_temp_csld.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp index ea0b982099..ca9e4b8684 100644 --- a/src/fix_temp_csvr.cpp +++ b/src/fix_temp_csvr.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_csvr.h b/src/fix_temp_csvr.h index b62e74498e..ce6c785841 100644 --- a/src/fix_temp_csvr.h +++ b/src/fix_temp_csvr.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp index 6ee7777510..2b3db70d4b 100644 --- a/src/fix_temp_rescale.cpp +++ b/src/fix_temp_rescale.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h index 56c266810d..c24f35eb34 100644 --- a/src/fix_temp_rescale.h +++ b/src/fix_temp_rescale.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp index 9fef40682c..c8dd39910b 100644 --- a/src/fix_tmd.cpp +++ b/src/fix_tmd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_tmd.h b/src/fix_tmd.h index 1fa020bf1f..fd818eb583 100644 --- a/src/fix_tmd.h +++ b/src/fix_tmd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp index 2542da1ebe..9066182ed1 100644 --- a/src/fix_vector.cpp +++ b/src/fix_vector.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_vector.h b/src/fix_vector.h index 035b87eeb3..2d82a22d9d 100644 --- a/src/fix_vector.h +++ b/src/fix_vector.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp index 36ee37fbdc..a13100ee48 100644 --- a/src/fix_viscous.cpp +++ b/src/fix_viscous.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_viscous.h b/src/fix_viscous.h index 32b0bc1c9c..08970094bc 100644 --- a/src/fix_viscous.h +++ b/src/fix_viscous.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 3c0a49e9ee..8f5c0dabe8 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall.h b/src/fix_wall.h index 5a97289ff1..9d44ff4e4c 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_harmonic.cpp b/src/fix_wall_harmonic.cpp index 10484234e8..1afca23c96 100644 --- a/src/fix_wall_harmonic.cpp +++ b/src/fix_wall_harmonic.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_harmonic.h b/src/fix_wall_harmonic.h index 0d8eb61aef..473504d47d 100644 --- a/src/fix_wall_harmonic.h +++ b/src/fix_wall_harmonic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp index 76b7e71e44..592636b937 100644 --- a/src/fix_wall_lj1043.cpp +++ b/src/fix_wall_lj1043.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj1043.h b/src/fix_wall_lj1043.h index be1adf45f0..17d5836302 100644 --- a/src/fix_wall_lj1043.h +++ b/src/fix_wall_lj1043.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj126.cpp b/src/fix_wall_lj126.cpp index 46aabf4c12..068663bd85 100644 --- a/src/fix_wall_lj126.cpp +++ b/src/fix_wall_lj126.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj126.h b/src/fix_wall_lj126.h index fae77ea418..2ea768ba65 100644 --- a/src/fix_wall_lj126.h +++ b/src/fix_wall_lj126.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj93.cpp b/src/fix_wall_lj93.cpp index 608a9f98c9..5a93732461 100644 --- a/src/fix_wall_lj93.cpp +++ b/src/fix_wall_lj93.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h index 4666a6c49c..4326e7acc0 100644 --- a/src/fix_wall_lj93.h +++ b/src/fix_wall_lj93.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp index 77854afe96..afac920c01 100644 --- a/src/fix_wall_morse.cpp +++ b/src/fix_wall_morse.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_morse.h b/src/fix_wall_morse.h index 92c8f0d58f..55ab2c0cd8 100644 --- a/src/fix_wall_morse.h +++ b/src/fix_wall_morse.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp index c51d9b3a83..ac5940c513 100644 --- a/src/fix_wall_reflect.cpp +++ b/src/fix_wall_reflect.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h index 38ee699ad6..45b5c8d2d2 100644 --- a/src/fix_wall_reflect.h +++ b/src/fix_wall_reflect.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index 869a632b89..909f777dce 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index 85bda79805..e72ada5301 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/force.cpp b/src/force.cpp index 0a53c462c1..0f5d49e9c8 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/force.h b/src/force.h index cd0b3bce6b..09e13c7bd1 100644 --- a/src/force.h +++ b/src/force.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/group.cpp b/src/group.cpp index 234cc6fb6c..ab058b49da 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/group.h b/src/group.h index 9197169a0c..8d4270bbad 100644 --- a/src/group.h +++ b/src/group.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/image.cpp b/src/image.cpp index 180f048247..33127fcf89 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/image.h b/src/image.h index eda9641bb5..f9937cacfa 100644 --- a/src/image.h +++ b/src/image.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance.cpp b/src/imbalance.cpp index 76262c1c7a..80cbd8654a 100644 --- a/src/imbalance.cpp +++ b/src/imbalance.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance.h b/src/imbalance.h index d05b8b4888..06cbc97933 100644 --- a/src/imbalance.h +++ b/src/imbalance.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_group.cpp b/src/imbalance_group.cpp index f3d152f776..f4c883ff4c 100644 --- a/src/imbalance_group.cpp +++ b/src/imbalance_group.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_group.h b/src/imbalance_group.h index 029cacaa76..0a8eab4363 100644 --- a/src/imbalance_group.h +++ b/src/imbalance_group.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_neigh.cpp b/src/imbalance_neigh.cpp index 2344aac017..3a523114ee 100644 --- a/src/imbalance_neigh.cpp +++ b/src/imbalance_neigh.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_neigh.h b/src/imbalance_neigh.h index 51e2706a1a..e5422076fa 100644 --- a/src/imbalance_neigh.h +++ b/src/imbalance_neigh.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_store.cpp b/src/imbalance_store.cpp index 7441c8b637..d03e44bca6 100644 --- a/src/imbalance_store.cpp +++ b/src/imbalance_store.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_store.h b/src/imbalance_store.h index 1c7949a2f4..55f6873645 100644 --- a/src/imbalance_store.h +++ b/src/imbalance_store.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp index f7a4912360..8c5104381d 100644 --- a/src/imbalance_time.cpp +++ b/src/imbalance_time.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_time.h b/src/imbalance_time.h index 9ba30a2f72..cd000a6c4f 100644 --- a/src/imbalance_time.h +++ b/src/imbalance_time.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_var.cpp b/src/imbalance_var.cpp index f6a34d030c..8679216b94 100644 --- a/src/imbalance_var.cpp +++ b/src/imbalance_var.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_var.h b/src/imbalance_var.h index edfbb714e0..d1959f311d 100644 --- a/src/imbalance_var.h +++ b/src/imbalance_var.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper.cpp b/src/improper.cpp index b59bf9218a..00033880f0 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper.h b/src/improper.h index c7823fb971..1f88204a6b 100644 --- a/src/improper.h +++ b/src/improper.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp index 88db9805cd..7e03825346 100644 --- a/src/improper_deprecated.cpp +++ b/src/improper_deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_deprecated.h b/src/improper_deprecated.h index 0be868e4f0..ea080ba3cb 100644 --- a/src/improper_deprecated.h +++ b/src/improper_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp index af249964f1..a5781beba2 100644 --- a/src/improper_hybrid.cpp +++ b/src/improper_hybrid.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_hybrid.h b/src/improper_hybrid.h index c7d1f729be..e680ec9119 100644 --- a/src/improper_hybrid.h +++ b/src/improper_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp index 3ad1264e30..a29396d18d 100644 --- a/src/improper_zero.cpp +++ b/src/improper_zero.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_zero.h b/src/improper_zero.h index ab9111d50d..9b1dfa4e73 100644 --- a/src/improper_zero.h +++ b/src/improper_zero.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/info.cpp b/src/info.cpp index a0e96c2149..12546b6be9 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/info.h b/src/info.h index 35cebc0764..d000b3c443 100644 --- a/src/info.h +++ b/src/info.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/input.cpp b/src/input.cpp index 1561cf337e..1ef88be866 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/input.h b/src/input.h index 9d5d4efa4d..d82816aa04 100644 --- a/src/input.h +++ b/src/input.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/integrate.cpp b/src/integrate.cpp index c0239202fd..52d34fb943 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/integrate.h b/src/integrate.h index 1b0e08b504..e38fad79dc 100644 --- a/src/integrate.h +++ b/src/integrate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/irregular.cpp b/src/irregular.cpp index 891976d30e..bc7dfe038d 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/irregular.h b/src/irregular.h index ddef433649..f874a82c57 100644 --- a/src/irregular.h +++ b/src/irregular.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/kspace.cpp b/src/kspace.cpp index d9cdbd573f..a18a9ca702 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/kspace.h b/src/kspace.h index 0fc5cd4584..22453d51a8 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/kspace_deprecated.cpp b/src/kspace_deprecated.cpp index 60584f1247..46a3e6df6b 100644 --- a/src/kspace_deprecated.cpp +++ b/src/kspace_deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/kspace_deprecated.h b/src/kspace_deprecated.h index cb0c0bffb9..09c3a90e33 100644 --- a/src/kspace_deprecated.h +++ b/src/kspace_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lammps.cpp b/src/lammps.cpp index 9e340477f4..1d9a41b4d5 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lammps.h b/src/lammps.h index b0fe2284f7..9592f9af05 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lammpsplugin.h b/src/lammpsplugin.h index 9152af8b31..93bf418893 100644 --- a/src/lammpsplugin.h +++ b/src/lammpsplugin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lattice.cpp b/src/lattice.cpp index f254c85040..be69fc1821 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lattice.h b/src/lattice.h index 8fb2c3775e..07df77e630 100644 --- a/src/lattice.h +++ b/src/lattice.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/library.cpp b/src/library.cpp index e7a6ce0595..8625296172 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/library.h b/src/library.h index 68f8937e7f..70ece96716 100644 --- a/src/library.h +++ b/src/library.h @@ -1,6 +1,6 @@ /* -*- c -*- ------------------------------------------------------------ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lmppython.cpp b/src/lmppython.cpp index 4b982d610a..44b469eed3 100644 --- a/src/lmppython.cpp +++ b/src/lmppython.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lmppython.h b/src/lmppython.h index b181f95185..3c7ae396bc 100644 --- a/src/lmppython.h +++ b/src/lmppython.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lmprestart.h b/src/lmprestart.h index 3d51913603..526b9676bf 100644 --- a/src/lmprestart.h +++ b/src/lmprestart.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lmptype.h b/src/lmptype.h index 9e25a00f18..6a7a7ef1b9 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lmpwindows.h b/src/lmpwindows.h index 7189fd2294..f9812d3ec1 100644 --- a/src/lmpwindows.h +++ b/src/lmpwindows.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/main.cpp b/src/main.cpp index ac84987e89..8399ecab45 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_const.h b/src/math_const.h index 9234594517..cd9deab623 100644 --- a/src/math_const.h +++ b/src/math_const.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_eigen.cpp b/src/math_eigen.cpp index c44963dc35..f8fed1853b 100644 --- a/src/math_eigen.cpp +++ b/src/math_eigen.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_eigen.h b/src/math_eigen.h index deab603963..756ec78f5c 100644 --- a/src/math_eigen.h +++ b/src/math_eigen.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_eigen_impl.h b/src/math_eigen_impl.h index 89d3d099b3..132434e547 100644 --- a/src/math_eigen_impl.h +++ b/src/math_eigen_impl.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_extra.cpp b/src/math_extra.cpp index 1c289f33e8..54f6204182 100644 --- a/src/math_extra.cpp +++ b/src/math_extra.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_extra.h b/src/math_extra.h index 718dbf8e6f..7c71e4c11b 100644 --- a/src/math_extra.h +++ b/src/math_extra.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_special.h b/src/math_special.h index f21e80e75f..fa39d46321 100644 --- a/src/math_special.h +++ b/src/math_special.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/memory.cpp b/src/memory.cpp index edb9d0fd72..3e67ed1496 100644 --- a/src/memory.cpp +++ b/src/memory.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/memory.h b/src/memory.h index b363b7ad0b..5171a4a718 100644 --- a/src/memory.h +++ b/src/memory.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min.cpp b/src/min.cpp index 461a5069e7..8fe73dc9e1 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min.h b/src/min.h index 96f6316f35..61af3e23b3 100644 --- a/src/min.h +++ b/src/min.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_cg.cpp b/src/min_cg.cpp index d89a9b4e41..1c7ab8b8d5 100644 --- a/src/min_cg.cpp +++ b/src/min_cg.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_cg.h b/src/min_cg.h index 2685a4224b..9b50068509 100644 --- a/src/min_cg.h +++ b/src/min_cg.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_fire.cpp b/src/min_fire.cpp index c8715044e9..8999d2a4a6 100644 --- a/src/min_fire.cpp +++ b/src/min_fire.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_fire.h b/src/min_fire.h index 507dace2a0..7e961b766a 100644 --- a/src/min_fire.h +++ b/src/min_fire.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_fire_old.cpp b/src/min_fire_old.cpp index 3fde981f5b..40fc11de66 100644 --- a/src/min_fire_old.cpp +++ b/src/min_fire_old.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_fire_old.h b/src/min_fire_old.h index 28396a67fa..06fe13daec 100644 --- a/src/min_fire_old.h +++ b/src/min_fire_old.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp index b0be0d13b1..1c9ff0b237 100644 --- a/src/min_hftn.cpp +++ b/src/min_hftn.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_hftn.h b/src/min_hftn.h index fe789dd346..3512d24220 100644 --- a/src/min_hftn.h +++ b/src/min_hftn.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp index 4f85459fcb..a5d0aa326c 100644 --- a/src/min_linesearch.cpp +++ b/src/min_linesearch.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_linesearch.h b/src/min_linesearch.h index a54368ef32..505de7494e 100644 --- a/src/min_linesearch.h +++ b/src/min_linesearch.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp index 9d9eb52d2e..3191cb1429 100644 --- a/src/min_quickmin.cpp +++ b/src/min_quickmin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_quickmin.h b/src/min_quickmin.h index 9669f63f16..89022aa95b 100644 --- a/src/min_quickmin.h +++ b/src/min_quickmin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_sd.cpp b/src/min_sd.cpp index 1b3a847826..eed6793b63 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_sd.h b/src/min_sd.h index 5565daf142..2ccc1ba698 100644 --- a/src/min_sd.h +++ b/src/min_sd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/minimize.cpp b/src/minimize.cpp index 056c6b1045..206bc51914 100644 --- a/src/minimize.cpp +++ b/src/minimize.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/minimize.h b/src/minimize.h index 78d21850db..f1dc539388 100644 --- a/src/minimize.h +++ b/src/minimize.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/modify.cpp b/src/modify.cpp index edcf286099..c395575d7f 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/modify.h b/src/modify.h index 24f175f2e0..5111ef43ab 100644 --- a/src/modify.h +++ b/src/modify.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/molecule.cpp b/src/molecule.cpp index bec281d434..1194f2c584 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/molecule.h b/src/molecule.h index bfdda199c6..c7b54b921a 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/mpiio.h b/src/mpiio.h index b31dac6c15..db5fa0847f 100644 --- a/src/mpiio.h +++ b/src/mpiio.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/my_page.cpp b/src/my_page.cpp index e23b2d68ac..7cbaca2ef7 100644 --- a/src/my_page.cpp +++ b/src/my_page.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/my_page.h b/src/my_page.h index b0c9b3011a..fcb7b63cff 100644 --- a/src/my_page.h +++ b/src/my_page.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/my_pool_chunk.cpp b/src/my_pool_chunk.cpp index a763019f41..1c770d0208 100644 --- a/src/my_pool_chunk.cpp +++ b/src/my_pool_chunk.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/my_pool_chunk.h b/src/my_pool_chunk.h index c68be94bd0..ba71d6ac55 100644 --- a/src/my_pool_chunk.h +++ b/src/my_pool_chunk.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nbin.cpp b/src/nbin.cpp index 5f580c17ac..89c0cfc851 100644 --- a/src/nbin.cpp +++ b/src/nbin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nbin.h b/src/nbin.h index 386b404e7a..6755158bc2 100644 --- a/src/nbin.h +++ b/src/nbin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nbin_multi.cpp b/src/nbin_multi.cpp index 159d0a8147..1ddb1d69bd 100644 --- a/src/nbin_multi.cpp +++ b/src/nbin_multi.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nbin_multi.h b/src/nbin_multi.h index 3b94e21d24..cc58ee0649 100644 --- a/src/nbin_multi.h +++ b/src/nbin_multi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nbin_standard.cpp b/src/nbin_standard.cpp index 04e834693f..d10c98835e 100644 --- a/src/nbin_standard.cpp +++ b/src/nbin_standard.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nbin_standard.h b/src/nbin_standard.h index 13c1c1c674..405c7c88f1 100644 --- a/src/nbin_standard.h +++ b/src/nbin_standard.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index e2d3dbffa3..5dc56f8c60 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neigh_list.h b/src/neigh_list.h index 4eb18a5aa9..703d4c13a9 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index a24b8c24c4..96ec568469 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neigh_request.h b/src/neigh_request.h index f1005319e8..30cf6592d1 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neighbor.cpp b/src/neighbor.cpp index d76e345e00..9d94265002 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neighbor.h b/src/neighbor.h index 4d43c92b4b..a64e52fdbb 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair.cpp b/src/npair.cpp index 3403fc00f7..24dde8c741 100644 --- a/src/npair.cpp +++ b/src/npair.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair.h b/src/npair.h index 81731cc121..35e08786ef 100644 --- a/src/npair.h +++ b/src/npair.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_copy.cpp b/src/npair_copy.cpp index b00696507c..b3cab53e0a 100644 --- a/src/npair_copy.cpp +++ b/src/npair_copy.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_copy.h b/src/npair_copy.h index b48a2ea8cb..d21b6610bd 100644 --- a/src/npair_copy.h +++ b/src/npair_copy.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin.cpp b/src/npair_full_bin.cpp index cd1ecb306f..64404ccf8d 100644 --- a/src/npair_full_bin.cpp +++ b/src/npair_full_bin.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin.h b/src/npair_full_bin.h index 8046175566..7bc1c11fa9 100644 --- a/src/npair_full_bin.h +++ b/src/npair_full_bin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin_atomonly.cpp b/src/npair_full_bin_atomonly.cpp index 13804dc08e..b8c4378280 100644 --- a/src/npair_full_bin_atomonly.cpp +++ b/src/npair_full_bin_atomonly.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin_atomonly.h b/src/npair_full_bin_atomonly.h index ec7f9955b9..a348f4f734 100644 --- a/src/npair_full_bin_atomonly.h +++ b/src/npair_full_bin_atomonly.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin_ghost.cpp b/src/npair_full_bin_ghost.cpp index 6369eb2c0c..e051a1d75a 100644 --- a/src/npair_full_bin_ghost.cpp +++ b/src/npair_full_bin_ghost.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin_ghost.h b/src/npair_full_bin_ghost.h index 5393991628..215ee75703 100644 --- a/src/npair_full_bin_ghost.h +++ b/src/npair_full_bin_ghost.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_multi.cpp b/src/npair_full_multi.cpp index b864c08637..6a9ba8e700 100644 --- a/src/npair_full_multi.cpp +++ b/src/npair_full_multi.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_multi.h b/src/npair_full_multi.h index 2556003bf3..4a1aa09fa1 100644 --- a/src/npair_full_multi.h +++ b/src/npair_full_multi.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_multi_old.cpp b/src/npair_full_multi_old.cpp index 53889cec7a..7b89f35268 100644 --- a/src/npair_full_multi_old.cpp +++ b/src/npair_full_multi_old.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_multi_old.h b/src/npair_full_multi_old.h index 8fecc5b79d..cd94eb9c9f 100644 --- a/src/npair_full_multi_old.h +++ b/src/npair_full_multi_old.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_nsq.cpp b/src/npair_full_nsq.cpp index b207330c31..c6427366f4 100644 --- a/src/npair_full_nsq.cpp +++ b/src/npair_full_nsq.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_nsq.h b/src/npair_full_nsq.h index 9d7cb20b14..a3fdc498f1 100644 --- a/src/npair_full_nsq.h +++ b/src/npair_full_nsq.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_nsq_ghost.cpp b/src/npair_full_nsq_ghost.cpp index 87796f310b..9550ae54f3 100644 --- a/src/npair_full_nsq_ghost.cpp +++ b/src/npair_full_nsq_ghost.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_nsq_ghost.h b/src/npair_full_nsq_ghost.h index 7175f825ad..5b5e86fe9f 100644 --- a/src/npair_full_nsq_ghost.h +++ b/src/npair_full_nsq_ghost.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_atomonly_newton.cpp b/src/npair_half_bin_atomonly_newton.cpp index 58f17d6010..db84d38f6e 100644 --- a/src/npair_half_bin_atomonly_newton.cpp +++ b/src/npair_half_bin_atomonly_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_atomonly_newton.h b/src/npair_half_bin_atomonly_newton.h index a8f4be652e..68c51ebcdb 100644 --- a/src/npair_half_bin_atomonly_newton.h +++ b/src/npair_half_bin_atomonly_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newtoff.cpp b/src/npair_half_bin_newtoff.cpp index 2d0dac19f2..00318b2aa7 100644 --- a/src/npair_half_bin_newtoff.cpp +++ b/src/npair_half_bin_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newtoff.h b/src/npair_half_bin_newtoff.h index c443bdc9ec..fd1b9d6cdf 100644 --- a/src/npair_half_bin_newtoff.h +++ b/src/npair_half_bin_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newtoff_ghost.cpp b/src/npair_half_bin_newtoff_ghost.cpp index 9a20ae7c1c..b85e3328e1 100644 --- a/src/npair_half_bin_newtoff_ghost.cpp +++ b/src/npair_half_bin_newtoff_ghost.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newtoff_ghost.h b/src/npair_half_bin_newtoff_ghost.h index f7bf627879..1abc3e0c0a 100644 --- a/src/npair_half_bin_newtoff_ghost.h +++ b/src/npair_half_bin_newtoff_ghost.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newton.cpp b/src/npair_half_bin_newton.cpp index 125b7c93dd..d07ebf01f9 100644 --- a/src/npair_half_bin_newton.cpp +++ b/src/npair_half_bin_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newton.h b/src/npair_half_bin_newton.h index 275dad91c3..7849aa741f 100644 --- a/src/npair_half_bin_newton.h +++ b/src/npair_half_bin_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newton_tri.cpp b/src/npair_half_bin_newton_tri.cpp index 4b9caa618d..ef2e48a417 100644 --- a/src/npair_half_bin_newton_tri.cpp +++ b/src/npair_half_bin_newton_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newton_tri.h b/src/npair_half_bin_newton_tri.h index c02b9abddc..d90cf41023 100644 --- a/src/npair_half_bin_newton_tri.h +++ b/src/npair_half_bin_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newtoff.cpp b/src/npair_half_multi_newtoff.cpp index 6e8114992a..9aa9628fd6 100644 --- a/src/npair_half_multi_newtoff.cpp +++ b/src/npair_half_multi_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newtoff.h b/src/npair_half_multi_newtoff.h index 4711de4bcb..4837108667 100644 --- a/src/npair_half_multi_newtoff.h +++ b/src/npair_half_multi_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newton.cpp b/src/npair_half_multi_newton.cpp index 2388f37098..3b1b34579b 100644 --- a/src/npair_half_multi_newton.cpp +++ b/src/npair_half_multi_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newton.h b/src/npair_half_multi_newton.h index b090c07675..15cf6ee9c8 100644 --- a/src/npair_half_multi_newton.h +++ b/src/npair_half_multi_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newton_tri.cpp b/src/npair_half_multi_newton_tri.cpp index 71bee444b6..4cc88a3755 100644 --- a/src/npair_half_multi_newton_tri.cpp +++ b/src/npair_half_multi_newton_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newton_tri.h b/src/npair_half_multi_newton_tri.h index ba2c9e1853..4c4f920718 100644 --- a/src/npair_half_multi_newton_tri.h +++ b/src/npair_half_multi_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_old_newtoff.cpp b/src/npair_half_multi_old_newtoff.cpp index 6cc338e500..eb6c7d9069 100644 --- a/src/npair_half_multi_old_newtoff.cpp +++ b/src/npair_half_multi_old_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_old_newtoff.h b/src/npair_half_multi_old_newtoff.h index b9032329c2..97d6a7ea69 100644 --- a/src/npair_half_multi_old_newtoff.h +++ b/src/npair_half_multi_old_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_old_newton.cpp b/src/npair_half_multi_old_newton.cpp index d500e3aead..9708b3e879 100644 --- a/src/npair_half_multi_old_newton.cpp +++ b/src/npair_half_multi_old_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_old_newton.h b/src/npair_half_multi_old_newton.h index b8fa7b5372..c689aea70b 100644 --- a/src/npair_half_multi_old_newton.h +++ b/src/npair_half_multi_old_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_old_newton_tri.cpp b/src/npair_half_multi_old_newton_tri.cpp index 62f7192867..683cc5f53c 100644 --- a/src/npair_half_multi_old_newton_tri.cpp +++ b/src/npair_half_multi_old_newton_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_old_newton_tri.h b/src/npair_half_multi_old_newton_tri.h index 28ba65f50a..6fc2c49f11 100644 --- a/src/npair_half_multi_old_newton_tri.h +++ b/src/npair_half_multi_old_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newtoff.cpp b/src/npair_half_nsq_newtoff.cpp index 11228b3115..affcdcf39f 100644 --- a/src/npair_half_nsq_newtoff.cpp +++ b/src/npair_half_nsq_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newtoff.h b/src/npair_half_nsq_newtoff.h index 209a2d239c..26a50c2f11 100644 --- a/src/npair_half_nsq_newtoff.h +++ b/src/npair_half_nsq_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newtoff_ghost.cpp b/src/npair_half_nsq_newtoff_ghost.cpp index 33f276e584..eebee1208b 100644 --- a/src/npair_half_nsq_newtoff_ghost.cpp +++ b/src/npair_half_nsq_newtoff_ghost.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newtoff_ghost.h b/src/npair_half_nsq_newtoff_ghost.h index 2e765c57b2..034b452540 100644 --- a/src/npair_half_nsq_newtoff_ghost.h +++ b/src/npair_half_nsq_newtoff_ghost.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newton.cpp b/src/npair_half_nsq_newton.cpp index a7c60e9a0a..5263903657 100644 --- a/src/npair_half_nsq_newton.cpp +++ b/src/npair_half_nsq_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newton.h b/src/npair_half_nsq_newton.h index 726ad16d18..11170cec18 100644 --- a/src/npair_half_nsq_newton.h +++ b/src/npair_half_nsq_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newtoff.cpp b/src/npair_half_respa_bin_newtoff.cpp index 18b29d825f..b0fb7cb097 100644 --- a/src/npair_half_respa_bin_newtoff.cpp +++ b/src/npair_half_respa_bin_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newtoff.h b/src/npair_half_respa_bin_newtoff.h index c10f4d914a..7c8f592645 100644 --- a/src/npair_half_respa_bin_newtoff.h +++ b/src/npair_half_respa_bin_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newton.cpp b/src/npair_half_respa_bin_newton.cpp index ff6a0baf23..0bb6756497 100644 --- a/src/npair_half_respa_bin_newton.cpp +++ b/src/npair_half_respa_bin_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newton.h b/src/npair_half_respa_bin_newton.h index 2b48ee1fc7..5483e946a1 100644 --- a/src/npair_half_respa_bin_newton.h +++ b/src/npair_half_respa_bin_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newton_tri.cpp b/src/npair_half_respa_bin_newton_tri.cpp index ad3d3fad6d..c6c569d794 100644 --- a/src/npair_half_respa_bin_newton_tri.cpp +++ b/src/npair_half_respa_bin_newton_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newton_tri.h b/src/npair_half_respa_bin_newton_tri.h index 2462b7dd07..a45e89dff1 100644 --- a/src/npair_half_respa_bin_newton_tri.h +++ b/src/npair_half_respa_bin_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_nsq_newtoff.cpp b/src/npair_half_respa_nsq_newtoff.cpp index f9d8a0ab03..ff512be7d9 100644 --- a/src/npair_half_respa_nsq_newtoff.cpp +++ b/src/npair_half_respa_nsq_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_nsq_newtoff.h b/src/npair_half_respa_nsq_newtoff.h index 4e67c271e8..5bdd0f0abe 100644 --- a/src/npair_half_respa_nsq_newtoff.h +++ b/src/npair_half_respa_nsq_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_nsq_newton.cpp b/src/npair_half_respa_nsq_newton.cpp index 794a3a05ba..941ce41159 100644 --- a/src/npair_half_respa_nsq_newton.cpp +++ b/src/npair_half_respa_nsq_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_nsq_newton.h b/src/npair_half_respa_nsq_newton.h index 4cc9831d1b..bfa27fbfef 100644 --- a/src/npair_half_respa_nsq_newton.h +++ b/src/npair_half_respa_nsq_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newtoff.cpp b/src/npair_half_size_bin_newtoff.cpp index e184c182d3..e836503190 100644 --- a/src/npair_half_size_bin_newtoff.cpp +++ b/src/npair_half_size_bin_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newtoff.h b/src/npair_half_size_bin_newtoff.h index f508c20ed1..6f2cb2424c 100644 --- a/src/npair_half_size_bin_newtoff.h +++ b/src/npair_half_size_bin_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newton.cpp b/src/npair_half_size_bin_newton.cpp index b2e1181d40..b6a786b0cf 100644 --- a/src/npair_half_size_bin_newton.cpp +++ b/src/npair_half_size_bin_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newton.h b/src/npair_half_size_bin_newton.h index fd1342bedc..8023361a29 100644 --- a/src/npair_half_size_bin_newton.h +++ b/src/npair_half_size_bin_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newton_tri.cpp b/src/npair_half_size_bin_newton_tri.cpp index b9f77d8042..a86feb6f40 100644 --- a/src/npair_half_size_bin_newton_tri.cpp +++ b/src/npair_half_size_bin_newton_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newton_tri.h b/src/npair_half_size_bin_newton_tri.h index 068cdec02a..86ce3a2b7d 100644 --- a/src/npair_half_size_bin_newton_tri.h +++ b/src/npair_half_size_bin_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newtoff.cpp b/src/npair_half_size_multi_newtoff.cpp index bd96e84ee6..f11f8c49cc 100644 --- a/src/npair_half_size_multi_newtoff.cpp +++ b/src/npair_half_size_multi_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newtoff.h b/src/npair_half_size_multi_newtoff.h index b2111c9c92..ccb395b24b 100644 --- a/src/npair_half_size_multi_newtoff.h +++ b/src/npair_half_size_multi_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newton.cpp b/src/npair_half_size_multi_newton.cpp index 52f9efb5dc..376bf5f3b4 100644 --- a/src/npair_half_size_multi_newton.cpp +++ b/src/npair_half_size_multi_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newton.h b/src/npair_half_size_multi_newton.h index b1228ce79d..4584dd9f62 100644 --- a/src/npair_half_size_multi_newton.h +++ b/src/npair_half_size_multi_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newton_tri.cpp b/src/npair_half_size_multi_newton_tri.cpp index 2b321d1534..6b96fd4849 100644 --- a/src/npair_half_size_multi_newton_tri.cpp +++ b/src/npair_half_size_multi_newton_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_newton_tri.h b/src/npair_half_size_multi_newton_tri.h index 4930f57aa4..789c4c3dac 100644 --- a/src/npair_half_size_multi_newton_tri.h +++ b/src/npair_half_size_multi_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_old_newtoff.cpp b/src/npair_half_size_multi_old_newtoff.cpp index e798350ba1..26bde10b0e 100644 --- a/src/npair_half_size_multi_old_newtoff.cpp +++ b/src/npair_half_size_multi_old_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_old_newtoff.h b/src/npair_half_size_multi_old_newtoff.h index d50e9306da..743ef3225d 100644 --- a/src/npair_half_size_multi_old_newtoff.h +++ b/src/npair_half_size_multi_old_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_old_newton.cpp b/src/npair_half_size_multi_old_newton.cpp index f16cf88ed1..7f63679bc1 100644 --- a/src/npair_half_size_multi_old_newton.cpp +++ b/src/npair_half_size_multi_old_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_old_newton.h b/src/npair_half_size_multi_old_newton.h index f947920513..749275814e 100644 --- a/src/npair_half_size_multi_old_newton.h +++ b/src/npair_half_size_multi_old_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_old_newton_tri.cpp b/src/npair_half_size_multi_old_newton_tri.cpp index 40dfef9a60..f71a470479 100644 --- a/src/npair_half_size_multi_old_newton_tri.cpp +++ b/src/npair_half_size_multi_old_newton_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_multi_old_newton_tri.h b/src/npair_half_size_multi_old_newton_tri.h index 0fcea4ff0e..e4099e655f 100644 --- a/src/npair_half_size_multi_old_newton_tri.h +++ b/src/npair_half_size_multi_old_newton_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_nsq_newtoff.cpp b/src/npair_half_size_nsq_newtoff.cpp index 6e8c45b307..e8eac6f54b 100644 --- a/src/npair_half_size_nsq_newtoff.cpp +++ b/src/npair_half_size_nsq_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_nsq_newtoff.h b/src/npair_half_size_nsq_newtoff.h index 49dc75b26a..dbfdadd5a8 100644 --- a/src/npair_half_size_nsq_newtoff.h +++ b/src/npair_half_size_nsq_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_nsq_newton.cpp b/src/npair_half_size_nsq_newton.cpp index 7473b2c432..7f90596755 100644 --- a/src/npair_half_size_nsq_newton.cpp +++ b/src/npair_half_size_nsq_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_nsq_newton.h b/src/npair_half_size_nsq_newton.h index 133a8ff0ae..f3e6e7cdf8 100644 --- a/src/npair_half_size_nsq_newton.h +++ b/src/npair_half_size_nsq_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_halffull_newtoff.cpp b/src/npair_halffull_newtoff.cpp index a0d189e7a7..475325c2f0 100644 --- a/src/npair_halffull_newtoff.cpp +++ b/src/npair_halffull_newtoff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_halffull_newtoff.h b/src/npair_halffull_newtoff.h index 56bd692b02..7662ee42fc 100644 --- a/src/npair_halffull_newtoff.h +++ b/src/npair_halffull_newtoff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_halffull_newton.cpp b/src/npair_halffull_newton.cpp index f05a4d0b16..d9ba02d5b0 100644 --- a/src/npair_halffull_newton.cpp +++ b/src/npair_halffull_newton.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_halffull_newton.h b/src/npair_halffull_newton.h index 916cebf74e..0dfe220972 100644 --- a/src/npair_halffull_newton.h +++ b/src/npair_halffull_newton.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index 4a96b73f30..4ef0573dbb 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip.h b/src/npair_skip.h index 9d9aca52ba..5827d8a856 100644 --- a/src/npair_skip.h +++ b/src/npair_skip.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp index c3a388f9e0..373fe3f8db 100644 --- a/src/npair_skip_respa.cpp +++ b/src/npair_skip_respa.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h index b3bc1bf0f0..64b3f7c7da 100644 --- a/src/npair_skip_respa.h +++ b/src/npair_skip_respa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size.cpp b/src/npair_skip_size.cpp index ef7f9eab91..f4fe760e08 100644 --- a/src/npair_skip_size.cpp +++ b/src/npair_skip_size.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size.h b/src/npair_skip_size.h index f9fcf68f1b..0864b568a1 100644 --- a/src/npair_skip_size.h +++ b/src/npair_skip_size.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp index 57bf02a337..e48ca345ff 100644 --- a/src/npair_skip_size_off2on.cpp +++ b/src/npair_skip_size_off2on.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size_off2on.h b/src/npair_skip_size_off2on.h index 8ce8463de3..a0205a3865 100644 --- a/src/npair_skip_size_off2on.h +++ b/src/npair_skip_size_off2on.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp index f48158af7f..1e4b4ac78d 100644 --- a/src/npair_skip_size_off2on_oneside.cpp +++ b/src/npair_skip_size_off2on_oneside.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size_off2on_oneside.h b/src/npair_skip_size_off2on_oneside.h index f2060a0d35..2c3ec6f4ca 100644 --- a/src/npair_skip_size_off2on_oneside.h +++ b/src/npair_skip_size_off2on_oneside.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil.cpp b/src/nstencil.cpp index aee5786357..3d1f71a890 100644 --- a/src/nstencil.cpp +++ b/src/nstencil.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil.h b/src/nstencil.h index 137e2bd86b..d8febe356b 100644 --- a/src/nstencil.h +++ b/src/nstencil.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_bin_2d.cpp b/src/nstencil_full_bin_2d.cpp index 5ff55884cb..ba4ca97ed6 100644 --- a/src/nstencil_full_bin_2d.cpp +++ b/src/nstencil_full_bin_2d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_bin_2d.h b/src/nstencil_full_bin_2d.h index 528e4be820..fa691bba89 100644 --- a/src/nstencil_full_bin_2d.h +++ b/src/nstencil_full_bin_2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_bin_3d.cpp b/src/nstencil_full_bin_3d.cpp index ca9aa30455..8aa593eb0b 100644 --- a/src/nstencil_full_bin_3d.cpp +++ b/src/nstencil_full_bin_3d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_bin_3d.h b/src/nstencil_full_bin_3d.h index 6b6288b4b5..8753d10ed2 100644 --- a/src/nstencil_full_bin_3d.h +++ b/src/nstencil_full_bin_3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_ghost_bin_2d.cpp b/src/nstencil_full_ghost_bin_2d.cpp index 9e7783e675..b5a6bac56c 100644 --- a/src/nstencil_full_ghost_bin_2d.cpp +++ b/src/nstencil_full_ghost_bin_2d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_ghost_bin_2d.h b/src/nstencil_full_ghost_bin_2d.h index 658503fbfa..4a69f8accd 100644 --- a/src/nstencil_full_ghost_bin_2d.h +++ b/src/nstencil_full_ghost_bin_2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_ghost_bin_3d.cpp b/src/nstencil_full_ghost_bin_3d.cpp index 7e9cc64ab9..2023495c34 100644 --- a/src/nstencil_full_ghost_bin_3d.cpp +++ b/src/nstencil_full_ghost_bin_3d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_ghost_bin_3d.h b/src/nstencil_full_ghost_bin_3d.h index 1c1147fc1c..829bece6d0 100644 --- a/src/nstencil_full_ghost_bin_3d.h +++ b/src/nstencil_full_ghost_bin_3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_2d.cpp b/src/nstencil_full_multi_2d.cpp index 443e4e8945..7899ce7ad1 100644 --- a/src/nstencil_full_multi_2d.cpp +++ b/src/nstencil_full_multi_2d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_2d.h b/src/nstencil_full_multi_2d.h index b9c8e90497..cc50314f93 100644 --- a/src/nstencil_full_multi_2d.h +++ b/src/nstencil_full_multi_2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_3d.cpp b/src/nstencil_full_multi_3d.cpp index 505d84b29a..746906bf47 100644 --- a/src/nstencil_full_multi_3d.cpp +++ b/src/nstencil_full_multi_3d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_3d.h b/src/nstencil_full_multi_3d.h index 57412c11cf..ba80d602ab 100644 --- a/src/nstencil_full_multi_3d.h +++ b/src/nstencil_full_multi_3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_old_2d.cpp b/src/nstencil_full_multi_old_2d.cpp index 40e5d6d526..d653e1080e 100644 --- a/src/nstencil_full_multi_old_2d.cpp +++ b/src/nstencil_full_multi_old_2d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_old_2d.h b/src/nstencil_full_multi_old_2d.h index 16eee3ce28..1929fa09e5 100644 --- a/src/nstencil_full_multi_old_2d.h +++ b/src/nstencil_full_multi_old_2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_old_3d.cpp b/src/nstencil_full_multi_old_3d.cpp index 2d678d6984..849ee5a9f9 100644 --- a/src/nstencil_full_multi_old_3d.cpp +++ b/src/nstencil_full_multi_old_3d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_old_3d.h b/src/nstencil_full_multi_old_3d.h index f62c9d1cf9..33d4166251 100644 --- a/src/nstencil_full_multi_old_3d.h +++ b/src/nstencil_full_multi_old_3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_2d.cpp b/src/nstencil_half_bin_2d.cpp index d3711ecb70..004d6a8016 100644 --- a/src/nstencil_half_bin_2d.cpp +++ b/src/nstencil_half_bin_2d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_2d.h b/src/nstencil_half_bin_2d.h index d5cc757833..c7e07e1472 100644 --- a/src/nstencil_half_bin_2d.h +++ b/src/nstencil_half_bin_2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_2d_tri.cpp b/src/nstencil_half_bin_2d_tri.cpp index 554f64a26f..9f5ace1ed1 100644 --- a/src/nstencil_half_bin_2d_tri.cpp +++ b/src/nstencil_half_bin_2d_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_2d_tri.h b/src/nstencil_half_bin_2d_tri.h index 4b7fca1006..9d980a5ed6 100644 --- a/src/nstencil_half_bin_2d_tri.h +++ b/src/nstencil_half_bin_2d_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_3d.cpp b/src/nstencil_half_bin_3d.cpp index 2f00f8e659..a8cacdb601 100644 --- a/src/nstencil_half_bin_3d.cpp +++ b/src/nstencil_half_bin_3d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_3d.h b/src/nstencil_half_bin_3d.h index 306ef61aa9..10d4eaa44b 100644 --- a/src/nstencil_half_bin_3d.h +++ b/src/nstencil_half_bin_3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_3d_tri.cpp b/src/nstencil_half_bin_3d_tri.cpp index aea561ccc6..8d1920ae8c 100644 --- a/src/nstencil_half_bin_3d_tri.cpp +++ b/src/nstencil_half_bin_3d_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_3d_tri.h b/src/nstencil_half_bin_3d_tri.h index 2de1099935..33158f32ae 100644 --- a/src/nstencil_half_bin_3d_tri.h +++ b/src/nstencil_half_bin_3d_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_2d.cpp b/src/nstencil_half_multi_2d.cpp index 81c1eb5d14..3428388ef1 100644 --- a/src/nstencil_half_multi_2d.cpp +++ b/src/nstencil_half_multi_2d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_2d.h b/src/nstencil_half_multi_2d.h index 022b3c7476..be98e0a027 100644 --- a/src/nstencil_half_multi_2d.h +++ b/src/nstencil_half_multi_2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_2d_tri.cpp b/src/nstencil_half_multi_2d_tri.cpp index 0ba565aca6..5b647902fb 100644 --- a/src/nstencil_half_multi_2d_tri.cpp +++ b/src/nstencil_half_multi_2d_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_2d_tri.h b/src/nstencil_half_multi_2d_tri.h index bb4aeca86c..0404b8195b 100644 --- a/src/nstencil_half_multi_2d_tri.h +++ b/src/nstencil_half_multi_2d_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_3d.cpp b/src/nstencil_half_multi_3d.cpp index 8890152120..3623fd14ea 100644 --- a/src/nstencil_half_multi_3d.cpp +++ b/src/nstencil_half_multi_3d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_3d.h b/src/nstencil_half_multi_3d.h index fadf3b0cf8..020bf1310f 100644 --- a/src/nstencil_half_multi_3d.h +++ b/src/nstencil_half_multi_3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_3d_tri.cpp b/src/nstencil_half_multi_3d_tri.cpp index 6d8d199bc7..9a680cf610 100644 --- a/src/nstencil_half_multi_3d_tri.cpp +++ b/src/nstencil_half_multi_3d_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_3d_tri.h b/src/nstencil_half_multi_3d_tri.h index 4ab137fb71..1e3058d50c 100644 --- a/src/nstencil_half_multi_3d_tri.h +++ b/src/nstencil_half_multi_3d_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_old_2d.cpp b/src/nstencil_half_multi_old_2d.cpp index d25a2e65ee..7a2f5a25e2 100644 --- a/src/nstencil_half_multi_old_2d.cpp +++ b/src/nstencil_half_multi_old_2d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_old_2d.h b/src/nstencil_half_multi_old_2d.h index 0d6ee9361e..8d16b1a8f2 100644 --- a/src/nstencil_half_multi_old_2d.h +++ b/src/nstencil_half_multi_old_2d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_old_2d_tri.cpp b/src/nstencil_half_multi_old_2d_tri.cpp index 2c86dc83ef..7e5158cc31 100644 --- a/src/nstencil_half_multi_old_2d_tri.cpp +++ b/src/nstencil_half_multi_old_2d_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_old_2d_tri.h b/src/nstencil_half_multi_old_2d_tri.h index 9adda3d3f6..72f9e41083 100644 --- a/src/nstencil_half_multi_old_2d_tri.h +++ b/src/nstencil_half_multi_old_2d_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_old_3d.cpp b/src/nstencil_half_multi_old_3d.cpp index 61117707d8..cdb22c2d13 100644 --- a/src/nstencil_half_multi_old_3d.cpp +++ b/src/nstencil_half_multi_old_3d.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_old_3d.h b/src/nstencil_half_multi_old_3d.h index 6b6a6e2d00..7b050f3538 100644 --- a/src/nstencil_half_multi_old_3d.h +++ b/src/nstencil_half_multi_old_3d.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_old_3d_tri.cpp b/src/nstencil_half_multi_old_3d_tri.cpp index 6db02b83bb..6fb9b6d3d1 100644 --- a/src/nstencil_half_multi_old_3d_tri.cpp +++ b/src/nstencil_half_multi_old_3d_tri.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_old_3d_tri.h b/src/nstencil_half_multi_old_3d_tri.h index bfe9ac8f09..3ab71b5c61 100644 --- a/src/nstencil_half_multi_old_3d_tri.h +++ b/src/nstencil_half_multi_old_3d_tri.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo.cpp b/src/ntopo.cpp index 17ab535011..68b251be0f 100644 --- a/src/ntopo.cpp +++ b/src/ntopo.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo.h b/src/ntopo.h index 3de8cfe73a..9d8fe988fb 100644 --- a/src/ntopo.h +++ b/src/ntopo.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_all.cpp b/src/ntopo_angle_all.cpp index 7e3d6b15ac..915cbb5cb3 100644 --- a/src/ntopo_angle_all.cpp +++ b/src/ntopo_angle_all.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_all.h b/src/ntopo_angle_all.h index 4f1e120f6c..ec8d08dd1c 100644 --- a/src/ntopo_angle_all.h +++ b/src/ntopo_angle_all.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_partial.cpp b/src/ntopo_angle_partial.cpp index d297c297ab..5a09d15909 100644 --- a/src/ntopo_angle_partial.cpp +++ b/src/ntopo_angle_partial.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_partial.h b/src/ntopo_angle_partial.h index ae9008bb72..ee29a9dd98 100644 --- a/src/ntopo_angle_partial.h +++ b/src/ntopo_angle_partial.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_template.cpp b/src/ntopo_angle_template.cpp index a4a277ee55..ff0b499c9e 100644 --- a/src/ntopo_angle_template.cpp +++ b/src/ntopo_angle_template.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_template.h b/src/ntopo_angle_template.h index 0ba576be92..cfd48b0450 100644 --- a/src/ntopo_angle_template.h +++ b/src/ntopo_angle_template.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_all.cpp b/src/ntopo_bond_all.cpp index 7b1ac3b582..ab397cab7b 100644 --- a/src/ntopo_bond_all.cpp +++ b/src/ntopo_bond_all.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_all.h b/src/ntopo_bond_all.h index 9cec5bfab3..de404446e8 100644 --- a/src/ntopo_bond_all.h +++ b/src/ntopo_bond_all.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_partial.cpp b/src/ntopo_bond_partial.cpp index 974451a514..851703776b 100644 --- a/src/ntopo_bond_partial.cpp +++ b/src/ntopo_bond_partial.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_partial.h b/src/ntopo_bond_partial.h index 50eb84cae5..4d334d1f0f 100644 --- a/src/ntopo_bond_partial.h +++ b/src/ntopo_bond_partial.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_template.cpp b/src/ntopo_bond_template.cpp index eaff94badc..e2cb4d87c5 100644 --- a/src/ntopo_bond_template.cpp +++ b/src/ntopo_bond_template.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_template.h b/src/ntopo_bond_template.h index a7b275fe5d..b725ac85f9 100644 --- a/src/ntopo_bond_template.h +++ b/src/ntopo_bond_template.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_all.cpp b/src/ntopo_dihedral_all.cpp index 993089cc31..e378e82d45 100644 --- a/src/ntopo_dihedral_all.cpp +++ b/src/ntopo_dihedral_all.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_all.h b/src/ntopo_dihedral_all.h index a41fccb4cd..0568bc9708 100644 --- a/src/ntopo_dihedral_all.h +++ b/src/ntopo_dihedral_all.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_partial.cpp b/src/ntopo_dihedral_partial.cpp index 48427b18d2..c8c94b45e5 100644 --- a/src/ntopo_dihedral_partial.cpp +++ b/src/ntopo_dihedral_partial.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_partial.h b/src/ntopo_dihedral_partial.h index e25aa76088..f439fe1dcd 100644 --- a/src/ntopo_dihedral_partial.h +++ b/src/ntopo_dihedral_partial.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_template.cpp b/src/ntopo_dihedral_template.cpp index 341a492f91..f7f7d7594a 100644 --- a/src/ntopo_dihedral_template.cpp +++ b/src/ntopo_dihedral_template.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_template.h b/src/ntopo_dihedral_template.h index 57e1414b54..67fe1c9072 100644 --- a/src/ntopo_dihedral_template.h +++ b/src/ntopo_dihedral_template.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_all.cpp b/src/ntopo_improper_all.cpp index 4ac767f62a..ec9aab9827 100644 --- a/src/ntopo_improper_all.cpp +++ b/src/ntopo_improper_all.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_all.h b/src/ntopo_improper_all.h index c339f25bf8..26bbb1a642 100644 --- a/src/ntopo_improper_all.h +++ b/src/ntopo_improper_all.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_partial.cpp b/src/ntopo_improper_partial.cpp index 30a35ca35f..be7f2531da 100644 --- a/src/ntopo_improper_partial.cpp +++ b/src/ntopo_improper_partial.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_partial.h b/src/ntopo_improper_partial.h index b644269027..cc4baf1642 100644 --- a/src/ntopo_improper_partial.h +++ b/src/ntopo_improper_partial.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_template.cpp b/src/ntopo_improper_template.cpp index 0a668f1010..c714d6fef8 100644 --- a/src/ntopo_improper_template.cpp +++ b/src/ntopo_improper_template.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_template.h b/src/ntopo_improper_template.h index bd7ca4fa11..510f067d66 100644 --- a/src/ntopo_improper_template.h +++ b/src/ntopo_improper_template.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/omp_compat.h b/src/omp_compat.h index a4fb3f93ba..f7c33cedb6 100644 --- a/src/omp_compat.h +++ b/src/omp_compat.h @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2020) Sandia Corporation. Under the terms of Contract diff --git a/src/output.cpp b/src/output.cpp index 9cca06f7d8..90513619d3 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/output.h b/src/output.h index 03e0abe215..9ae8b7fc3d 100644 --- a/src/output.h +++ b/src/output.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pack.h b/src/pack.h index c540a0a6e0..a3a4ddd90a 100644 --- a/src/pack.h +++ b/src/pack.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair.cpp b/src/pair.cpp index d77f32f171..0fcc4bd62f 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair.h b/src/pair.h index bce353d690..b19fa08c48 100644 --- a/src/pair.h +++ b/src/pair.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_beck.cpp b/src/pair_beck.cpp index 4c02250532..07c40c2ff0 100644 --- a/src/pair_beck.cpp +++ b/src/pair_beck.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_beck.h b/src/pair_beck.h index 15c59baa95..dc19456d64 100644 --- a/src/pair_beck.h +++ b/src/pair_beck.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born.cpp b/src/pair_born.cpp index cc9a73ac4f..dd2292a4e7 100644 --- a/src/pair_born.cpp +++ b/src/pair_born.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born.h b/src/pair_born.h index 078b2a1cc1..32f633f069 100644 --- a/src/pair_born.h +++ b/src/pair_born.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born_coul_dsf.cpp b/src/pair_born_coul_dsf.cpp index afb5ffc402..3fac9a79c9 100644 --- a/src/pair_born_coul_dsf.cpp +++ b/src/pair_born_coul_dsf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born_coul_dsf.h b/src/pair_born_coul_dsf.h index c4cd246c5d..01fa651630 100644 --- a/src/pair_born_coul_dsf.h +++ b/src/pair_born_coul_dsf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born_coul_wolf.cpp b/src/pair_born_coul_wolf.cpp index 46f370b382..2fe4316011 100644 --- a/src/pair_born_coul_wolf.cpp +++ b/src/pair_born_coul_wolf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born_coul_wolf.h b/src/pair_born_coul_wolf.h index eec0743d34..2ddfe3ebcf 100644 --- a/src/pair_born_coul_wolf.h +++ b/src/pair_born_coul_wolf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index 8b7347cac4..8c6a4afd19 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_buck.h b/src/pair_buck.h index e603d6f908..2be7ebabe9 100644 --- a/src/pair_buck.h +++ b/src/pair_buck.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index c91fcc2eff..edcd04df08 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h index 9bae32d740..b8a5178528 100644 --- a/src/pair_buck_coul_cut.h +++ b/src/pair_buck_coul_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index 5288c9de53..e07ff41f9c 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h index c2dc927981..2d1f902e0f 100644 --- a/src/pair_coul_cut.h +++ b/src/pair_coul_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_cut_global.cpp b/src/pair_coul_cut_global.cpp index a8dd5f0107..48f726c062 100644 --- a/src/pair_coul_cut_global.cpp +++ b/src/pair_coul_cut_global.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_cut_global.h b/src/pair_coul_cut_global.h index bca47d088d..c7520adc56 100644 --- a/src/pair_coul_cut_global.h +++ b/src/pair_coul_cut_global.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp index 6587c10b09..4320233569 100644 --- a/src/pair_coul_debye.cpp +++ b/src/pair_coul_debye.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_debye.h b/src/pair_coul_debye.h index 06dccf1b55..cd10786d9f 100644 --- a/src/pair_coul_debye.h +++ b/src/pair_coul_debye.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index 8ec09b3e9c..98c9f7f5d6 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_dsf.h b/src/pair_coul_dsf.h index 6406904106..afbc573220 100644 --- a/src/pair_coul_dsf.h +++ b/src/pair_coul_dsf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp index a0aecf5c4b..0affa39799 100644 --- a/src/pair_coul_streitz.cpp +++ b/src/pair_coul_streitz.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h index 04c567def5..011c4a6b7a 100644 --- a/src/pair_coul_streitz.h +++ b/src/pair_coul_streitz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp index ad809ce0a7..3a260abf28 100644 --- a/src/pair_coul_wolf.cpp +++ b/src/pair_coul_wolf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_wolf.h b/src/pair_coul_wolf.h index 74940a4e6b..1edb0deb31 100644 --- a/src/pair_coul_wolf.h +++ b/src/pair_coul_wolf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp index c03a95ff46..b691744cd4 100644 --- a/src/pair_deprecated.cpp +++ b/src/pair_deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_deprecated.h b/src/pair_deprecated.h index 02f7efcee3..36af2e0aa0 100644 --- a/src/pair_deprecated.h +++ b/src/pair_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp index 69c775c341..dec016706e 100644 --- a/src/pair_dpd.cpp +++ b/src/pair_dpd.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_dpd.h b/src/pair_dpd.h index abbcc1bad7..5bb2ab33ab 100644 --- a/src/pair_dpd.h +++ b/src/pair_dpd.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_dpd_tstat.cpp b/src/pair_dpd_tstat.cpp index c9e6126a2e..71c9151856 100644 --- a/src/pair_dpd_tstat.cpp +++ b/src/pair_dpd_tstat.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_dpd_tstat.h b/src/pair_dpd_tstat.h index 291d160d4e..4d2e238bb4 100644 --- a/src/pair_dpd_tstat.h +++ b/src/pair_dpd_tstat.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_gauss.cpp b/src/pair_gauss.cpp index 69b6eb464b..70b01dbbc0 100644 --- a/src/pair_gauss.cpp +++ b/src/pair_gauss.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_gauss.h b/src/pair_gauss.h index a4c68e11b5..d59ab074ef 100644 --- a/src/pair_gauss.h +++ b/src/pair_gauss.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 7c5976e65e..c2bc37e931 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 5599fbdb6c..e3a2b1a562 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp index 00ae8215a8..09fd676dd3 100644 --- a/src/pair_hybrid_overlay.cpp +++ b/src/pair_hybrid_overlay.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index 837ae1be79..a35261ede0 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp index 68c0463815..90d1747075 100644 --- a/src/pair_hybrid_scaled.cpp +++ b/src/pair_hybrid_scaled.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h index 777eba7120..12db39ae84 100644 --- a/src/pair_hybrid_scaled.h +++ b/src/pair_hybrid_scaled.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index 5200615871..b20ebf2c88 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj96_cut.h b/src/pair_lj96_cut.h index 9a1baaa581..8bd9829b12 100644 --- a/src/pair_lj96_cut.h +++ b/src/pair_lj96_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp index bbf3ea668a..b9dc3ea94e 100644 --- a/src/pair_lj_cubic.cpp +++ b/src/pair_lj_cubic.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cubic.h b/src/pair_lj_cubic.h index 2ae40c9765..b6db913460 100644 --- a/src/pair_lj_cubic.h +++ b/src/pair_lj_cubic.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cubic_const.h b/src/pair_lj_cubic_const.h index 9932e3c0b1..ce3e578ebc 100644 --- a/src/pair_lj_cubic_const.h +++ b/src/pair_lj_cubic_const.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index a389bcb099..fd85f4751b 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut.h b/src/pair_lj_cut.h index d4cd87de11..15b1d92175 100644 --- a/src/pair_lj_cut.h +++ b/src/pair_lj_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index ca23247cb4..8fdc47d5f1 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h index ff73a4c3a5..e41d0ff20b 100644 --- a/src/pair_lj_cut_coul_cut.h +++ b/src/pair_lj_cut_coul_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_debye.cpp b/src/pair_lj_cut_coul_debye.cpp index 9c001399fd..1c25b4b9c0 100644 --- a/src/pair_lj_cut_coul_debye.cpp +++ b/src/pair_lj_cut_coul_debye.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_debye.h b/src/pair_lj_cut_coul_debye.h index 4f7f64c268..8d9629db86 100644 --- a/src/pair_lj_cut_coul_debye.h +++ b/src/pair_lj_cut_coul_debye.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp index 1385e31218..79afd1ebeb 100644 --- a/src/pair_lj_cut_coul_dsf.cpp +++ b/src/pair_lj_cut_coul_dsf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_dsf.h b/src/pair_lj_cut_coul_dsf.h index dd0f942853..200038ae9f 100644 --- a/src/pair_lj_cut_coul_dsf.h +++ b/src/pair_lj_cut_coul_dsf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp index 8bb85b4098..a0b6e6587b 100644 --- a/src/pair_lj_cut_coul_wolf.cpp +++ b/src/pair_lj_cut_coul_wolf.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_wolf.h b/src/pair_lj_cut_coul_wolf.h index 0aa22abfa2..779cc706e6 100644 --- a/src/pair_lj_cut_coul_wolf.h +++ b/src/pair_lj_cut_coul_wolf.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index a6c2ee3280..9276e0804e 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h index a60bda2031..0cf8323927 100644 --- a/src/pair_lj_expand.h +++ b/src/pair_lj_expand.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp index 28797a7780..83bf099649 100644 --- a/src/pair_lj_gromacs.cpp +++ b/src/pair_lj_gromacs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_gromacs.h b/src/pair_lj_gromacs.h index f71f5c67bd..5941be6ba5 100644 --- a/src/pair_lj_gromacs.h +++ b/src/pair_lj_gromacs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp index d351694a1d..9db42342d9 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_gromacs_coul_gromacs.h b/src/pair_lj_gromacs_coul_gromacs.h index 5c109947b2..d7075262cc 100644 --- a/src/pair_lj_gromacs_coul_gromacs.h +++ b/src/pair_lj_gromacs_coul_gromacs.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index bea3166a58..1ea3684171 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_relres.h b/src/pair_lj_relres.h index 4e53ebfd05..7493440abd 100644 --- a/src/pair_lj_relres.h +++ b/src/pair_lj_relres.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp index 5a10e75c71..f1aba212a3 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_smooth.h b/src/pair_lj_smooth.h index e234563588..bb37a098f6 100644 --- a/src/pair_lj_smooth.h +++ b/src/pair_lj_smooth.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 0e68506e14..7454a2f90c 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index 9298f070ad..6db6ef5c21 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp index 858ecea722..4fd5dedb69 100644 --- a/src/pair_mie_cut.cpp +++ b/src/pair_mie_cut.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_mie_cut.h b/src/pair_mie_cut.h index 0072ae86eb..5e4238fddd 100644 --- a/src/pair_mie_cut.h +++ b/src/pair_mie_cut.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index 25284abfbd..64c5339950 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_morse.h b/src/pair_morse.h index 870d83cdf8..56854b020e 100644 --- a/src/pair_morse.h +++ b/src/pair_morse.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index 673f7618f0..5802cfaf19 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_soft.h b/src/pair_soft.h index 7b96b8a05c..1e024ec00c 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 4375740896..ee3a6454c9 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_table.h b/src/pair_table.h index ae0d85746c..acfd75365e 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp index fd5ff3698b..c2f7e25227 100644 --- a/src/pair_ufm.cpp +++ b/src/pair_ufm.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_ufm.h b/src/pair_ufm.h index 5c94d6043d..714f886eb0 100644 --- a/src/pair_ufm.h +++ b/src/pair_ufm.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp index bd9c9a730e..620ca294c3 100644 --- a/src/pair_yukawa.cpp +++ b/src/pair_yukawa.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h index f8334f6805..975bb3c2ac 100644 --- a/src/pair_yukawa.h +++ b/src/pair_yukawa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp index cb11601248..9e2f368f84 100644 --- a/src/pair_zbl.cpp +++ b/src/pair_zbl.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_zbl.h b/src/pair_zbl.h index cc91d93bc3..f9d6d92472 100644 --- a/src/pair_zbl.h +++ b/src/pair_zbl.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_zbl_const.h b/src/pair_zbl_const.h index 884abbe157..325c30034f 100644 --- a/src/pair_zbl_const.h +++ b/src/pair_zbl_const.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp index 553afc0d27..5c229d6b71 100644 --- a/src/pair_zero.cpp +++ b/src/pair_zero.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_zero.h b/src/pair_zero.h index 559ddef547..3d59fcbd1a 100644 --- a/src/pair_zero.h +++ b/src/pair_zero.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pointers.h b/src/pointers.h index 2c62e90e5f..4ae50715c1 100644 --- a/src/pointers.h +++ b/src/pointers.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/potential_file_reader.cpp b/src/potential_file_reader.cpp index 080485c3e4..c1fa157ef9 100644 --- a/src/potential_file_reader.cpp +++ b/src/potential_file_reader.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/potential_file_reader.h b/src/potential_file_reader.h index 4b25865710..c72bf6e48f 100644 --- a/src/potential_file_reader.h +++ b/src/potential_file_reader.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/procmap.cpp b/src/procmap.cpp index 28d0053f12..ed3839fe7b 100644 --- a/src/procmap.cpp +++ b/src/procmap.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/procmap.h b/src/procmap.h index 27ab7c066c..8cbf805f5a 100644 --- a/src/procmap.h +++ b/src/procmap.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/random_mars.cpp b/src/random_mars.cpp index eaf4a64a50..a0eb24eed3 100644 --- a/src/random_mars.cpp +++ b/src/random_mars.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/random_mars.h b/src/random_mars.h index 3a132af0e3..ea241d4501 100644 --- a/src/random_mars.h +++ b/src/random_mars.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/random_park.cpp b/src/random_park.cpp index 1dc3217934..34a5378a35 100644 --- a/src/random_park.cpp +++ b/src/random_park.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/random_park.h b/src/random_park.h index 6484743787..d230dfe40b 100644 --- a/src/random_park.h +++ b/src/random_park.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/rcb.cpp b/src/rcb.cpp index 1279255498..b4d1c135ec 100644 --- a/src/rcb.cpp +++ b/src/rcb.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/rcb.h b/src/rcb.h index 2395330498..4201247c59 100644 --- a/src/rcb.h +++ b/src/rcb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/read_data.cpp b/src/read_data.cpp index 90e8a3cfda..12ad6c3b8c 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/read_data.h b/src/read_data.h index 011262b74e..482c45e6e6 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/read_dump.cpp b/src/read_dump.cpp index a3599381c0..82f5c969df 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/read_dump.h b/src/read_dump.h index 6e5109a9c8..92e5e69c47 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 21bd952b45..ac00a7d086 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/read_restart.h b/src/read_restart.h index 75cb7c1125..a3f889fbc3 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader.cpp b/src/reader.cpp index 7d0e014c66..71036e7444 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader.h b/src/reader.h index ce91e5fea0..2d71750f98 100644 --- a/src/reader.h +++ b/src/reader.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader_native.cpp b/src/reader_native.cpp index c5f242e4a5..b490410d02 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader_native.h b/src/reader_native.h index 144368b225..6b171ce77a 100644 --- a/src/reader_native.h +++ b/src/reader_native.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index ca6ff27861..1f379bc0dd 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader_xyz.h b/src/reader_xyz.h index 459b4af240..0807be719e 100644 --- a/src/reader_xyz.h +++ b/src/reader_xyz.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region.cpp b/src/region.cpp index 6b0e33ed96..750677ad8f 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region.h b/src/region.h index a196131aed..043d3bdd36 100644 --- a/src/region.h +++ b/src/region.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_block.cpp b/src/region_block.cpp index 58058827d4..36dad4ce84 100644 --- a/src/region_block.cpp +++ b/src/region_block.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_block.h b/src/region_block.h index 58ebfe5c3a..943e6ce40f 100644 --- a/src/region_block.h +++ b/src/region_block.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_cone.cpp b/src/region_cone.cpp index 934dbfffa7..886170c64a 100644 --- a/src/region_cone.cpp +++ b/src/region_cone.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_cone.h b/src/region_cone.h index 5fbadf9f8b..917144613f 100644 --- a/src/region_cone.h +++ b/src/region_cone.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp index 753f1a270e..efa13bd02a 100644 --- a/src/region_cylinder.cpp +++ b/src/region_cylinder.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_cylinder.h b/src/region_cylinder.h index 2f71ba989a..70635e0a3f 100644 --- a/src/region_cylinder.h +++ b/src/region_cylinder.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_deprecated.cpp b/src/region_deprecated.cpp index d3bef2a375..e6d81fdc44 100644 --- a/src/region_deprecated.cpp +++ b/src/region_deprecated.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_deprecated.h b/src/region_deprecated.h index 6eeead8af3..2c473e05f0 100644 --- a/src/region_deprecated.h +++ b/src/region_deprecated.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp index 178d6da113..24b2da5a16 100644 --- a/src/region_intersect.cpp +++ b/src/region_intersect.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_intersect.h b/src/region_intersect.h index 79b76563eb..e1c35bb594 100644 --- a/src/region_intersect.h +++ b/src/region_intersect.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_plane.cpp b/src/region_plane.cpp index 22fd0e5cbb..2e99e4a0f9 100644 --- a/src/region_plane.cpp +++ b/src/region_plane.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_plane.h b/src/region_plane.h index b28cebf9f7..b327498363 100644 --- a/src/region_plane.h +++ b/src/region_plane.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_prism.cpp b/src/region_prism.cpp index f30993ee74..375bd5ddab 100644 --- a/src/region_prism.cpp +++ b/src/region_prism.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_prism.h b/src/region_prism.h index 64ef977f43..0bc02079e8 100644 --- a/src/region_prism.h +++ b/src/region_prism.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp index fa9ccfb08d..18493c258a 100644 --- a/src/region_sphere.cpp +++ b/src/region_sphere.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_sphere.h b/src/region_sphere.h index 69782100e2..3cec54512e 100644 --- a/src/region_sphere.h +++ b/src/region_sphere.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_union.cpp b/src/region_union.cpp index f90597382a..b7e0518d75 100644 --- a/src/region_union.cpp +++ b/src/region_union.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_union.h b/src/region_union.h index d633e3deb5..b9099d9f86 100644 --- a/src/region_union.h +++ b/src/region_union.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/replicate.cpp b/src/replicate.cpp index 2bc61eee0b..2c2b512026 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/replicate.h b/src/replicate.h index e9995b120c..48abd7b4be 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/rerun.cpp b/src/rerun.cpp index a1b3e82bdd..f9bb507a11 100644 --- a/src/rerun.cpp +++ b/src/rerun.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/rerun.h b/src/rerun.h index 17e00c6d62..272df6bb0a 100644 --- a/src/rerun.h +++ b/src/rerun.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reset_atom_ids.cpp b/src/reset_atom_ids.cpp index 5f1a158df7..3aea800b6f 100644 --- a/src/reset_atom_ids.cpp +++ b/src/reset_atom_ids.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reset_atom_ids.h b/src/reset_atom_ids.h index a5506a1153..b62dc25b77 100644 --- a/src/reset_atom_ids.h +++ b/src/reset_atom_ids.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reset_mol_ids.cpp b/src/reset_mol_ids.cpp index 9483fd1870..cf5bcdec6e 100644 --- a/src/reset_mol_ids.cpp +++ b/src/reset_mol_ids.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reset_mol_ids.h b/src/reset_mol_ids.h index 8e5f89099b..6fff49bb72 100644 --- a/src/reset_mol_ids.h +++ b/src/reset_mol_ids.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/respa.cpp b/src/respa.cpp index 124c6df74c..c51ec04131 100644 --- a/src/respa.cpp +++ b/src/respa.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/respa.h b/src/respa.h index d0b989308a..5b6b9140e7 100644 --- a/src/respa.h +++ b/src/respa.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/run.cpp b/src/run.cpp index 8b0c5ff680..2d8b4816a4 100644 --- a/src/run.cpp +++ b/src/run.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/run.h b/src/run.h index b4784b212c..55af0cf6a0 100644 --- a/src/run.h +++ b/src/run.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/set.cpp b/src/set.cpp index 965bc8e929..e8555774ac 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/set.h b/src/set.h index 0ef1d95339..35d258b5db 100644 --- a/src/set.h +++ b/src/set.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/special.cpp b/src/special.cpp index 7056553ff1..8a3b991fea 100644 --- a/src/special.cpp +++ b/src/special.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/special.h b/src/special.h index 8c47ce5617..8fb39ea563 100644 --- a/src/special.h +++ b/src/special.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/suffix.h b/src/suffix.h index a69128949f..eaed5ffd4d 100644 --- a/src/suffix.h +++ b/src/suffix.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/table_file_reader.cpp b/src/table_file_reader.cpp index 42772bb204..9ee0c33649 100644 --- a/src/table_file_reader.cpp +++ b/src/table_file_reader.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/table_file_reader.h b/src/table_file_reader.h index db6cfc6d7b..643e1ce93c 100644 --- a/src/table_file_reader.h +++ b/src/table_file_reader.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/tabular_function.cpp b/src/tabular_function.cpp index 15d1f9d329..a3a904d644 100644 --- a/src/tabular_function.cpp +++ b/src/tabular_function.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/tabular_function.h b/src/tabular_function.h index 6dcdcd7835..734424a8e6 100644 --- a/src/tabular_function.h +++ b/src/tabular_function.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index 6f57de91cc..d4847c67ee 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/text_file_reader.h b/src/text_file_reader.h index 724730810e..e1f875a4e6 100644 --- a/src/text_file_reader.h +++ b/src/text_file_reader.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/thermo.cpp b/src/thermo.cpp index 875690e704..f030ac2391 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/thermo.h b/src/thermo.h index b95b6d4eec..9439b0ef53 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/timer.cpp b/src/timer.cpp index 08918435ed..79caab8b80 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/timer.h b/src/timer.h index 8a9c4d617c..a1fb592e43 100644 --- a/src/timer.h +++ b/src/timer.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp index 84d3cd58ac..538cd716ad 100644 --- a/src/tokenizer.cpp +++ b/src/tokenizer.cpp @@ -1,7 +1,7 @@ // clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/tokenizer.h b/src/tokenizer.h index af99310b26..e2a060d218 100644 --- a/src/tokenizer.h +++ b/src/tokenizer.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/universe.cpp b/src/universe.cpp index 5276913fbc..fc3e79ab83 100644 --- a/src/universe.cpp +++ b/src/universe.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/universe.h b/src/universe.h index 2abf2e36bc..30644dcd6d 100644 --- a/src/universe.h +++ b/src/universe.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/update.cpp b/src/update.cpp index 65745c5175..7f14597e7e 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/update.h b/src/update.h index 972a0cbae5..b3fd1e4a3d 100644 --- a/src/update.h +++ b/src/update.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/utils.cpp b/src/utils.cpp index a765ebfc68..654d5d3301 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/utils.h b/src/utils.h index e8df2f9115..58b6df7725 100644 --- a/src/utils.h +++ b/src/utils.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/variable.cpp b/src/variable.cpp index 8f6821c369..953d0ddf85 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/variable.h b/src/variable.h index d87e4ae637..845145d336 100644 --- a/src/variable.h +++ b/src/variable.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/velocity.cpp b/src/velocity.cpp index 2b69a957d5..acc374fa4a 100644 --- a/src/velocity.cpp +++ b/src/velocity.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/velocity.h b/src/velocity.h index 8f91262e86..f0a756350c 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/verlet.cpp b/src/verlet.cpp index 4856d982b3..b9b0b392e1 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/verlet.h b/src/verlet.h index d51e9e9201..4348bcfa07 100644 --- a/src/verlet.h +++ b/src/verlet.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp index 2e0209e461..e030148901 100644 --- a/src/write_coeff.cpp +++ b/src/write_coeff.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_coeff.h b/src/write_coeff.h index d90e3fd97b..d6a447080f 100644 --- a/src/write_coeff.h +++ b/src/write_coeff.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_data.cpp b/src/write_data.cpp index d52c4011c0..9016528049 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_data.h b/src/write_data.h index 262282d2e3..74e7e6136e 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_dump.cpp b/src/write_dump.cpp index 5c4fd1a6f7..f5b351fae1 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_dump.h b/src/write_dump.h index b3ab4d4d41..bea5660a29 100644 --- a/src/write_dump.h +++ b/src/write_dump.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_restart.cpp b/src/write_restart.cpp index 44e0864e99..3624bf0332 100644 --- a/src/write_restart.cpp +++ b/src/write_restart.cpp @@ -1,7 +1,7 @@ // clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_restart.h b/src/write_restart.h index b9c64376a2..2e018e1036 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract From 3f963ce249868c707c7d7c12f1a6cd3b1fb01fef Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 14:33:00 -0400 Subject: [PATCH 115/125] update README/docs about generating the manual and accessing it online --- doc/Makefile | 8 -------- doc/src/Build_manual.rst | 29 +++++++++-------------------- 2 files changed, 9 insertions(+), 28 deletions(-) diff --git a/doc/Makefile b/doc/Makefile index e49d42ca77..f63f91454c 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -68,7 +68,6 @@ help: @echo "Please use \`make ' where is one of" @echo " html create HTML pages in html dir" @echo " pdf create Manual.pdf in this dir" - @echo " fetch fetch HTML and PDF files from LAMMPS web site" @echo " epub create ePUB format manual for e-book readers" @echo " mobi convert ePUB to MOBI format manual for e-book readers (e.g. Kindle)" @echo " (requires ebook-convert tool from calibre)" @@ -185,13 +184,6 @@ pdf: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) @rm -rf latex/PDF/.[sg]* @echo "Build finished. Manual.pdf is in this directory." -fetch: - @rm -rf html_www Manual_www.pdf - @curl -s -o Manual_www.pdf http://lammps.sandia.gov/doc/Manual.pdf - @curl -s -o lammps-doc.tar.gz http://lammps.sandia.gov/tars/lammps-doc.tar.gz - @tar xzf lammps-doc.tar.gz - @rm -f lammps-doc.tar.gz - anchor_check : $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ;\ diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst index 5507f34b65..e379153e6f 100644 --- a/doc/src/Build_manual.rst +++ b/doc/src/Build_manual.rst @@ -28,29 +28,18 @@ If you downloaded LAMMPS as a tarball from `the LAMMPS website `_, the html folder and the PDF files should be included. If you downloaded LAMMPS from the public git repository, then the HTML -and PDF files are not included. Instead you need to create them, in one -of two ways: - -a. You can "fetch" the current HTML and PDF files from the LAMMPS web - site. Just type ``make fetch``. This should download a ``html_www`` - directory and a ``Manual_www.pdf`` file. Note that if new LAMMPS features - have been added more recently than the date of your LAMMPS version, the - fetched documentation will include those changes (but your source code - will not, unless you update your local repository). - -b. You can build the HTML or PDF files yourself, by typing ``make html`` - or ``make pdf`` in the ``doc`` folder. This requires various tools - and files. Some of them have to be installed (see below). For the - rest the build process will attempt to download and install them into - a python virtual environment and local folders. +and PDF files are not included. You can build the HTML or PDF files yourself, +by typing ``make html`` or ``make pdf`` in the ``doc`` folder. This requires +various tools and files. Some of them have to be installed (see below). For +the rest the build process will attempt to download and install them into +a python virtual environment and local folders. A current version of the manual (latest patch release, aka unstable branch) is is available online at: -`https://docs.lammps.org/Manual.html -`_ A version of the manual -corresponding to the ongoing development (aka master branch) is -available online at: `https://docs.lammps.org/ -`_ +`https://docs.lammps.org/Manual.html `_. +A version of the manual corresponding to the ongoing development (aka master branch) +is available online at: `https://docs.lammps.org/latest/ +`_ Build using GNU make -------------------- From e4b3d8b6328c7c08181cd172c6b64c726c578046 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 14:38:03 -0400 Subject: [PATCH 116/125] correct table formatting that got broken by changing URLs --- doc/src/Packages_standard.rst | 6 +++--- doc/src/Packages_user.rst | 4 ++-- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/Packages_standard.rst b/doc/src/Packages_standard.rst index 04dfbba366..8fc1e7df7a 100644 --- a/doc/src/Packages_standard.rst +++ b/doc/src/Packages_standard.rst @@ -39,13 +39,13 @@ package: +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`DIPOLE ` | point dipole particles | :doc:`pair_style lj/.../dipole ` | dipole | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`GPU ` | GPU-enabled styles | :doc:`Section gpu ` | `Benchmarks `_ | int | +| :ref:`GPU ` | GPU-enabled styles | :doc:`Section gpu ` | `Benchmarks `_ | int | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`GRANULAR ` | granular systems | :doc:`Howto granular ` | pour | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`KIM ` | OpenKIM wrapper | :doc:`pair_style kim ` | kim | ext | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`KOKKOS ` | Kokkos-enabled styles | :doc:`Speed kokkos ` | `Benchmarks `_ | no | +| :ref:`KOKKOS ` | Kokkos-enabled styles | :doc:`Speed kokkos ` | `Benchmarks `_ | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`KSPACE ` | long-range Coulombic solvers | :doc:`kspace_style ` | peptide | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ @@ -67,7 +67,7 @@ package: +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`MSCG ` | multi-scale coarse-graining wrapper | :doc:`fix mscg ` | mscg | ext | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`OPT ` | optimized pair styles | :doc:`Speed opt ` | `Benchmarks `_ | no | +| :ref:`OPT ` | optimized pair styles | :doc:`Speed opt ` | `Benchmarks `_ | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ | :ref:`PERI ` | Peridynamics models | :doc:`pair_style peri ` | peri | no | +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+ diff --git a/doc/src/Packages_user.rst b/doc/src/Packages_user.rst index 85c07b1d02..ad9ebc58d1 100644 --- a/doc/src/Packages_user.rst +++ b/doc/src/Packages_user.rst @@ -59,7 +59,7 @@ package: +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-H5MD ` | dump output via HDF5 | :doc:`dump h5md ` | n/a | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`USER-INTEL ` | optimized Intel CPU and KNL styles | :doc:`Speed intel ` | `Benchmarks `_ | no | +| :ref:`USER-INTEL ` | optimized Intel CPU and KNL styles | :doc:`Speed intel ` | `Benchmarks `_ | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-LB ` | Lattice Boltzmann fluid | :doc:`fix lb/fluid ` | USER/lb | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ @@ -83,7 +83,7 @@ package: +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-NETCDF ` | dump output via NetCDF | :doc:`dump netcdf ` | n/a | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`USER-OMP ` | OpenMP-enabled styles | :doc:`Speed omp ` | `Benchmarks `_ | no | +| :ref:`USER-OMP ` | OpenMP-enabled styles | :doc:`Speed omp ` | `Benchmarks `_ | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-PACE ` | Fast implementation of Atomic Cluster Expansion (ACE) potential | :doc:`pair pace ` | USER/pace | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ From 0a6401fb7bfaeb55e2becabc4a8c553aada9eb1d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 14:39:39 -0400 Subject: [PATCH 117/125] add missing colon --- doc/src/Build_development.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index d81bb3cb2a..ea5c969056 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -28,7 +28,7 @@ variable VERBOSE set to 1: ---------- -.. _clang-tidy +.. _clang-tidy: Enable static code analysis with clang-tidy ------------------------------------------- From 5eb818a02b2732824f339e003ffe38abf6ae4865 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 14:44:47 -0400 Subject: [PATCH 118/125] the manual, especially the PDF version, has 3 parts --- doc/src/Manual.rst | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 478907a456..6bbcdacb5e 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -30,11 +30,13 @@ please :ref:`see this note `. ----------- -The manual is organized in two parts: +The manual is organized in three parts: 1) the :ref:`User Guide ` for how to install -and use LAMMPS and 2) the :ref:`Programmer Guide ` +and use LAMMPS, 2) the :ref:`Programmer Guide ` for how to write programs using the LAMMPS library from different -programming languages and how to modify and extend LAMMPS. +programming languages and how to modify and extend LAMMPS, and 3) the +:ref:`Command Reference ` which includes detailed +descriptions of all commands included in the LAMMPS code. .. only:: html From 825182d06c309aee5d94963d275035ec3d8f05d8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 15:33:48 -0400 Subject: [PATCH 119/125] fix typo. closes #2779 --- doc/src/atom_modify.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/atom_modify.rst b/doc/src/atom_modify.rst index a4e4ec1500..c142fb6519 100644 --- a/doc/src/atom_modify.rst +++ b/doc/src/atom_modify.rst @@ -80,7 +80,7 @@ LAMMPS commands require a map, even for atomic systems, and will generate an error if one does not exist. The *map* keyword thus allows you to force the creation of a map. The *yes* value will create either an *array* or *hash* style map, as explained in the next -paragraph. The *array* and *hash* values create an atom-style or +paragraph. The *array* and *hash* values create an array-style or hash-style map respectively. For an *array*\ -style map, each processor stores a lookup table of From 73195677a5dd605181d0d559694e33555c7b7afc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 15:34:47 -0400 Subject: [PATCH 120/125] don't export security statement to source snapshots --- .gitattributes | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitattributes b/.gitattributes index c93225ca26..660c85d619 100644 --- a/.gitattributes +++ b/.gitattributes @@ -2,3 +2,4 @@ .gitignore export-ignore .github export-ignore .lgtm.yml export-ignore +SECURITY.md export-ignore From 63ecb77303d8ecba6e1e21bc6f565f181329ff38 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 15:38:27 -0400 Subject: [PATCH 121/125] fix some more URLs --- README | 20 ++++++++++---------- bench/POTENTIALS/README | 2 +- bench/README | 4 ++-- examples/ASPHERE/README | 4 ++-- examples/README | 2 +- examples/VISCOSITY/README | 2 +- examples/reax/HNS/README.txt | 4 ++-- lib/gpu/README | 2 +- python/examples/pylammps/README.md | 2 +- tools/replica/README.md | 4 ++-- 10 files changed, 23 insertions(+), 23 deletions(-) diff --git a/README b/README index 5b832790f3..bb0f335848 100644 --- a/README +++ b/README @@ -14,10 +14,10 @@ LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel computers. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely -under the terms of the GNU Public License (GPL). +under the terms of the GNU Public License (GPL) version 2. The primary author of the code is Steve Plimpton, who can be emailed -at sjplimp@sandia.gov. The LAMMPS WWW Site at lammps.sandia.gov has +at sjplimp@sandia.gov. The LAMMPS WWW Site at www.lammps.org has more information about the code and its uses. The LAMMPS distribution includes the following files and directories: @@ -37,14 +37,14 @@ tools pre- and post-processing tools Point your browser at any of these files to get started: -https://lammps.sandia.gov/doc/Manual.html LAMMPS manual -https://lammps.sandia.gov/doc/Intro.html hi-level introduction -https://lammps.sandia.gov/doc/Build.html how to build LAMMPS -https://lammps.sandia.gov/doc/Run_head.html how to run LAMMPS -https://lammps.sandia.gov/doc/Commands_all.html Table of available commands -https://lammps.sandia.gov/doc/Library.html LAMMPS library interfaces -https://lammps.sandia.gov/doc/Modify.html how to modify and extend LAMMPS -https://lammps.sandia.gov/doc/Developer.html LAMMPS developer info +https://docs.lammps.org/Manual.html LAMMPS manual +https://docs.lammps.org/Intro.html hi-level introduction +https://docs.lammps.org/Build.html how to build LAMMPS +https://docs.lammps.org/Run_head.html how to run LAMMPS +https://docs.lammps.org/Commands_all.html Table of available commands +https://docs.lammps.org/Library.html LAMMPS library interfaces +https://docs.lammps.org/Modify.html how to modify and extend LAMMPS +https://docs.lammps.org/Developer.html LAMMPS developer info You can also create these doc pages locally: diff --git a/bench/POTENTIALS/README b/bench/POTENTIALS/README index d42726c184..a9e319a6c4 100644 --- a/bench/POTENTIALS/README +++ b/bench/POTENTIALS/README @@ -1,7 +1,7 @@ These are input scripts used to run benchmark tests for many of the interatomic potentials in LAMMPS. The results of running these scripts on different machines are shown on the Potentials section of -the Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench). +the Benchmark page of the LAMMPS WWW site (https://www.lammps.org/bench.html). Examples are shown below of how to run these scripts. Log files for running them on 1 and 4 processors of a Linux box are included in the diff --git a/bench/README b/bench/README index 0806fcded6..7d5aced119 100644 --- a/bench/README +++ b/bench/README @@ -2,7 +2,7 @@ LAMMPS benchmark problems This directory contains 5 benchmark problems which are discussed in the Benchmark section of the LAMMPS documentation, and on the -Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench). +Benchmark page of the LAMMPS WWW site (https://www.lammps.org/bench.html). This directory also has several sub-directories: @@ -11,7 +11,7 @@ KEPLER benchmark scripts for GPU cluster with Kepler GPUs POTENTIALS benchmarks scripts for various potentials in LAMMPS The results for all of these benchmarks are displayed and discussed on -the Benchmark page of the LAMMPS WWW site: lammps.sandia.gov/bench. +the Benchmark page of the LAMMPS WWW site: https://www.lammps.org/bench.html The remainder of this file refers to the 5 problems in the top-level of this directory and how to run them on CPUs, either in serial or diff --git a/examples/ASPHERE/README b/examples/ASPHERE/README index ced5ead8c3..1aa9552bec 100644 --- a/examples/ASPHERE/README +++ b/examples/ASPHERE/README @@ -10,7 +10,7 @@ systems. Some of the directories include a Python script, which can be used with the Pizza.py tool to create the data file, e.g. for collections of rigid bodies. -The web site for Pizza.py is http://pizza.sandia.gov +The web site for Pizza.py is https://pizza.sandia.gov For example, If you have Pizza.py installed you can type "pizza.py -f box.py", which creates the data.box data file in the box dir. @@ -18,7 +18,7 @@ box.py", which creates the data.box data file in the box dir. If you uncomment the dump or dump image lines in the input scripts the runs will produce dump files or JPG images which you can view or animate. See the Movies page of the LAMMPS web site -(http://lammps.sandia.gov/movies.html), for animations of these +(https://www.lammps.org/movies.html), for animations of these scripts. Most were done using the dump image command. A few were done using the gl tool in Pizza.py; the Pizza.py scripts that do the animation are given in the directory, e.g. as line.viz.py. diff --git a/examples/README b/examples/README index 074a1cfaf3..9efac36a47 100644 --- a/examples/README +++ b/examples/README @@ -37,7 +37,7 @@ produce dump snapshots of the running simulation in any of 3 formats. If you uncomment the dump command in the input script, a text dump file will be produced, which can be animated by various visualization -programs (see http://lammps.sandia.gov/viz.html) such as Ovito, VMD, +programs (see https://www.lammps.org/viz.html) such as Ovito, VMD, or AtomEye. If you uncomment the dump image command in the input script, and diff --git a/examples/VISCOSITY/README b/examples/VISCOSITY/README index 8235fa1f77..b56b54340c 100644 --- a/examples/VISCOSITY/README +++ b/examples/VISCOSITY/README @@ -28,7 +28,7 @@ minute or so and produce the accompanying log files and profile files (for velocity or momentum flux). See the Movies page of the LAMMPS web site -(http://lammps.sandia.gov/movies.html), for animations of the NEMD +(https://www.lammps.org/movies.html), for animations of the NEMD scripts, created using the dump image command. The state point of the LJ fluid is rho* = 0.6, T* = 1.0, and Rcut = diff --git a/examples/reax/HNS/README.txt b/examples/reax/HNS/README.txt index 95ffbb0ebb..2af416442c 100644 --- a/examples/reax/HNS/README.txt +++ b/examples/reax/HNS/README.txt @@ -15,7 +15,7 @@ Questions: Mitchell Wood, mitwood@sandia.gov The file is read line by line looking for keywords to set up this run. It will read in the configuration given by the argument of the read_data command, which is supplied in this distribution. The type of simulation is set by the 'fix' commands, dynamic charges are controlled with 'fix qeq' and the integration style is given as 'fix nve' here. - More information about each of the individual commands can be found online at lammps.sandia.gov in the user manual section. + More information about each of the individual commands can be found online at www.lammps.org in the user manual section. *There are four free variables in this file, three of which control the size of the simulation and the last will dictate how many MD time steps are taken. *The size of the system is controlled by the 'replicate' command given the values of $x, $y and $z. @@ -27,7 +27,7 @@ Questions: Mitchell Wood, mitwood@sandia.gov lmp_serial -in in.reaxc.hns -v x 2 -v y 2 -v z 2 -v t 100 2) LAMMPS Data file for crystalline HNS - This file matches the LAMMPS data format, more information about this data structure can be found at lammps.sandia.gov + This file matches the LAMMPS data format, more information about this data structure can be found at www.lammps.org This particular data file is of the energetic material Hexanitrostilbene (HNS) with atom_style charge (id type q x y z). The file contains eight molecules (2 unit cells). diff --git a/lib/gpu/README b/lib/gpu/README index eb22839a59..3185db3af6 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -29,7 +29,7 @@ LAMMPS styles and neighbor list builds using CUDA, OpenCL, or ROCm HIP. Pair styles supported by this library are marked in the list of Pair style potentials with a "g". See the online version at: -https://lammps.sandia.gov/doc/Commands_pair.html +https://docs.lammps.org/Commands_pair.html In addition the (plain) pppm kspace style is supported as well. diff --git a/python/examples/pylammps/README.md b/python/examples/pylammps/README.md index a0f60b52f1..7ee8c8ac90 100644 --- a/python/examples/pylammps/README.md +++ b/python/examples/pylammps/README.md @@ -4,7 +4,7 @@ This folder contains examples showcasing the usage of the PyLammps Python interface and Jupyter notebooks. To use this you will need LAMMPS compiled as a shared library and the LAMMPS Python package installed. -An extensive guide on how to achieve this is documented in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a [PyLammps tutorial](https://lammps.sandia.gov/doc/Howto_pylammps.html). +An extensive guide on how to achieve this is documented in the [LAMMPS manual](https://docs.lammps.org/Python_install.html). There is also a [PyLammps tutorial](https://docs.lammps.org/Howto_pylammps.html). The following will show one way of creating a Python virtual environment which has both LAMMPS and its Python package installed: diff --git a/tools/replica/README.md b/tools/replica/README.md index 9205d962b2..796799812e 100644 --- a/tools/replica/README.md +++ b/tools/replica/README.md @@ -1,6 +1,6 @@ ## reorder_remd_traj -LAMMPS Replica Exchange Molecular Dynamics (REMD) trajectories (implemented using the temper command) are arranged by replica, i.e., each trajectory is a continuous replica that records all the ups and downs in temperature. However, often the requirement is that trajectories be continuous in temperature. This requires the LAMMPS REMD trajectories to be re-ordered, which LAMMPS does not do automatically. (see the discussion [here](https://lammps.sandia.gov/threads/msg60440.html)). The reorderLAMMPSREMD tool does exactly this in parallel (using MPI) +LAMMPS Replica Exchange Molecular Dynamics (REMD) trajectories (implemented using the temper command) are arranged by replica, i.e., each trajectory is a continuous replica that records all the ups and downs in temperature. However, often the requirement is that trajectories be continuous in temperature. This requires the LAMMPS REMD trajectories to be re-ordered, which LAMMPS does not do automatically. (see the discussion [here](https://www.lammps.org/threads/msg60440.html)). The reorderLAMMPSREMD tool does exactly this in parallel (using MPI) (Protein folding trajectories in [Sanyal, Mittal and Shell, JPC, 2019, 151(4), 044111](https://aip.scitation.org/doi/abs/10.1063/1.5108761) were ordered in temperature space using this tool) @@ -49,7 +49,7 @@ So, when the dust settles, - `n` = replica number (0-15 in this case). Note: trajectories **must be in default LAMMPS format **(so stuff like dcd won't work) - You will also have a master LAMMPS log file (`logfn`) that contains the swap history of all the replicas - (for more details see [here](https://lammps.sandia.gov/doc/temper.html). Assume that this is called `log.peptide` + (for more details see [here](https://docs.lammps.org/temper.html). Assume that this is called `log.peptide` - Further you must have a txt file that numpy can read which stores all the temperature values (say this is called `temps.txt`) From 49218059b4e67be8832694201cb72d3eb6b308c3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 15:38:41 -0400 Subject: [PATCH 122/125] hack to allow processing individual files --- tools/coding_standard/homepage.py | 31 ++++++++++++++++++++++++++++--- 1 file changed, 28 insertions(+), 3 deletions(-) diff --git a/tools/coding_standard/homepage.py b/tools/coding_standard/homepage.py index 66a92672c7..bdca3bf6c6 100644 --- a/tools/coding_standard/homepage.py +++ b/tools/coding_standard/homepage.py @@ -115,7 +115,7 @@ def main(): parser.add_argument('-c', '--config', metavar='CONFIG_FILE', help='location of a optional configuration file') parser.add_argument('-f', '--fix', action='store_true', help='automatically fix URLs') parser.add_argument('-v', '--verbose', action='store_true', help='verbose output') - parser.add_argument('DIRECTORY', help='directory that should be checked') + parser.add_argument('DIRECTORY', help='directory (or file) that should be checked') args = parser.parse_args() if args.config: @@ -124,8 +124,33 @@ def main(): else: config = yaml.load(DEFAULT_CONFIG, Loader=yaml.FullLoader) - if not check_folder(args.DIRECTORY, config, args.fix, args.verbose): - sys.exit(1) + if os.path.isdir(args.DIRECTORY): + if not check_folder(args.DIRECTORY, config, args.fix, args.verbose): + sys.exit(1) + else: + success = True + path = os.path.normpath(args.DIRECTORY) + + if args.verbose: + print("Checking file:", path) + + result = check_file(path) + + has_resolvable_errors = False + + for lineno in result['homepage_errors']: + print("[Error] Incorrect LAMMPS homepage @ {}:{}".format(path, lineno)) + has_resolvable_errors = True + + if has_resolvable_errors: + if args.fix: + print("Applying automatic fixes to file:", path) + fix_file(path, result) + else: + success = False + + if not success: + sys.exit(1) if __name__ == "__main__": main() From e7ed20d307bcb56ddc8c6d767a8b9fe3cb48b0ca Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 15:38:41 -0400 Subject: [PATCH 123/125] hack to allow processing individual files. handle a few more substitutions --- tools/coding_standard/homepage.py | 33 ++++++++++++++++++++++++++++--- 1 file changed, 30 insertions(+), 3 deletions(-) diff --git a/tools/coding_standard/homepage.py b/tools/coding_standard/homepage.py index 66a92672c7..299729f15d 100644 --- a/tools/coding_standard/homepage.py +++ b/tools/coding_standard/homepage.py @@ -72,8 +72,10 @@ def fix_file(path, check_result): with open(path, 'r', encoding=check_result['encoding']) as src: for line in src: newline = line.replace("lammps.sandia.gov/doc/","docs.lammps.org/") + newline = newline.replace("http://lammps.sandia.gov/","https://www.lammps.org/") newline = newline.replace("http://lammps.sandia.gov,","https://www.lammps.org/") newline = newline.replace("lammps.sandia.gov","www.lammps.org") + newline = newline.replace("http://www.lammps.org","https://www.lammps.org") print(newline, end='', file=out) shutil.copymode(path, newfile) shutil.move(newfile, path) @@ -115,7 +117,7 @@ def main(): parser.add_argument('-c', '--config', metavar='CONFIG_FILE', help='location of a optional configuration file') parser.add_argument('-f', '--fix', action='store_true', help='automatically fix URLs') parser.add_argument('-v', '--verbose', action='store_true', help='verbose output') - parser.add_argument('DIRECTORY', help='directory that should be checked') + parser.add_argument('DIRECTORY', help='directory (or file) that should be checked') args = parser.parse_args() if args.config: @@ -124,8 +126,33 @@ def main(): else: config = yaml.load(DEFAULT_CONFIG, Loader=yaml.FullLoader) - if not check_folder(args.DIRECTORY, config, args.fix, args.verbose): - sys.exit(1) + if os.path.isdir(args.DIRECTORY): + if not check_folder(args.DIRECTORY, config, args.fix, args.verbose): + sys.exit(1) + else: + success = True + path = os.path.normpath(args.DIRECTORY) + + if args.verbose: + print("Checking file:", path) + + result = check_file(path) + + has_resolvable_errors = False + + for lineno in result['homepage_errors']: + print("[Error] Incorrect LAMMPS homepage @ {}:{}".format(path, lineno)) + has_resolvable_errors = True + + if has_resolvable_errors: + if args.fix: + print("Applying automatic fixes to file:", path) + fix_file(path, result) + else: + success = False + + if not success: + sys.exit(1) if __name__ == "__main__": main() From fdfa761f455870f6988eb1edbf04d9ee4faa543b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 15:53:44 -0400 Subject: [PATCH 124/125] update mesont fortran library sources --- lib/mesont/CNTPot.f90 | 2 +- lib/mesont/ExportCNT.f90 | 2 +- lib/mesont/LinFun2.f90 | 2 +- lib/mesont/Spline1.f90 | 2 +- lib/mesont/Spline2.f90 | 2 +- lib/mesont/TPMForceField.f90 | 2 +- lib/mesont/TPMGeom.f90 | 2 +- lib/mesont/TPMLib.f90 | 2 +- lib/mesont/TPMM0.f90 | 2 +- lib/mesont/TPMM1.f90 | 2 +- lib/mesont/TubePotBase.f90 | 2 +- lib/mesont/TubePotMono.f90 | 2 +- lib/mesont/TubePotTrue.f90 | 2 +- 13 files changed, 13 insertions(+), 13 deletions(-) diff --git a/lib/mesont/CNTPot.f90 b/lib/mesont/CNTPot.f90 index c74b485274..4a130074fd 100644 --- a/lib/mesont/CNTPot.f90 +++ b/lib/mesont/CNTPot.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/ExportCNT.f90 b/lib/mesont/ExportCNT.f90 index bd89e2f036..20166a956e 100644 --- a/lib/mesont/ExportCNT.f90 +++ b/lib/mesont/ExportCNT.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/LinFun2.f90 b/lib/mesont/LinFun2.f90 index 5ced49e531..8d01a25eda 100644 --- a/lib/mesont/LinFun2.f90 +++ b/lib/mesont/LinFun2.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/Spline1.f90 b/lib/mesont/Spline1.f90 index 47acbecb70..bd796e35cc 100644 --- a/lib/mesont/Spline1.f90 +++ b/lib/mesont/Spline1.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/Spline2.f90 b/lib/mesont/Spline2.f90 index 883a5cbbee..b449f25c07 100644 --- a/lib/mesont/Spline2.f90 +++ b/lib/mesont/Spline2.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/TPMForceField.f90 b/lib/mesont/TPMForceField.f90 index 37f66e0014..a7312e09f8 100644 --- a/lib/mesont/TPMForceField.f90 +++ b/lib/mesont/TPMForceField.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/TPMGeom.f90 b/lib/mesont/TPMGeom.f90 index c866512b90..c5b8fcfaa7 100644 --- a/lib/mesont/TPMGeom.f90 +++ b/lib/mesont/TPMGeom.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/TPMLib.f90 b/lib/mesont/TPMLib.f90 index e35f75e917..3a186917c0 100644 --- a/lib/mesont/TPMLib.f90 +++ b/lib/mesont/TPMLib.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/TPMM0.f90 b/lib/mesont/TPMM0.f90 index f5b55e487a..bd2e598b69 100644 --- a/lib/mesont/TPMM0.f90 +++ b/lib/mesont/TPMM0.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/TPMM1.f90 b/lib/mesont/TPMM1.f90 index d0fec22cf9..d6c8a193db 100644 --- a/lib/mesont/TPMM1.f90 +++ b/lib/mesont/TPMM1.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/TubePotBase.f90 b/lib/mesont/TubePotBase.f90 index 6330d7ffb0..dbb15c1457 100644 --- a/lib/mesont/TubePotBase.f90 +++ b/lib/mesont/TubePotBase.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/TubePotMono.f90 b/lib/mesont/TubePotMono.f90 index c97131ab11..65e58ecf7a 100644 --- a/lib/mesont/TubePotMono.f90 +++ b/lib/mesont/TubePotMono.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/lib/mesont/TubePotTrue.f90 b/lib/mesont/TubePotTrue.f90 index 9b6a21bc13..2cb300cc32 100644 --- a/lib/mesont/TubePotTrue.f90 +++ b/lib/mesont/TubePotTrue.f90 @@ -1,6 +1,6 @@ ! ------------ ---------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract From 2e6a0112d341722d6db8a8703b1538ce03276446 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 May 2021 16:16:21 -0400 Subject: [PATCH 125/125] update URLs in some more files --- cmake/pkgconfig/liblammps.pc.in | 2 +- examples/COUPLE/fortran2/LAMMPS-wrapper.cpp | 2 +- examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp | 2 +- examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp | 2 +- examples/COUPLE/lammps_mc/mc.cpp | 2 +- examples/COUPLE/lammps_mc/mc.h | 2 +- examples/COUPLE/lammps_mc/random_park.cpp | 2 +- examples/COUPLE/lammps_mc/random_park.h | 2 +- examples/COUPLE/lammps_nwchem/nwchem_wrap.py | 2 +- examples/COUPLE/lammps_vasp/vasp_wrap.py | 2 +- examples/COUPLE/multiple/multiple.cpp | 2 +- examples/COUPLE/plugin/liblammpsplugin.c | 2 +- examples/COUPLE/plugin/liblammpsplugin.h | 2 +- examples/COUPLE/simple/simple.cpp | 2 +- .../USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py | 2 +- examples/USER/cgdna/util/generate.py | 2 +- examples/USER/diffraction/Output/log.cite | 2 +- examples/kim/in.kim-pm-property | 6 +++--- examples/kim/in.kim-query | 2 +- examples/kim/log.10Feb21.in.kim-pm-property.clang.1 | 6 +++--- examples/kim/log.10Feb21.in.kim-pm-property.clang.4 | 6 +++--- examples/kim/log.10Feb21.in.kim-query.clang.1 | 2 +- examples/plugins/angle_zero2.cpp | 2 +- examples/plugins/angle_zero2.h | 2 +- examples/plugins/bond_zero2.cpp | 2 +- examples/plugins/bond_zero2.h | 2 +- examples/plugins/dihedral_zero2.cpp | 2 +- examples/plugins/dihedral_zero2.h | 2 +- examples/plugins/fix_nve2.cpp | 2 +- examples/plugins/fix_nve2.h | 2 +- examples/plugins/improper_zero2.cpp | 2 +- examples/plugins/improper_zero2.h | 2 +- examples/plugins/pair_morse2.cpp | 2 +- examples/plugins/pair_morse2.h | 2 +- examples/plugins/pair_morse2_omp.cpp | 2 +- examples/plugins/pair_morse2_omp.h | 2 +- examples/plugins/pair_zero2.cpp | 2 +- examples/plugins/pair_zero2.h | 2 +- fortran/lammps.f90 | 2 +- python/examples/pylammps/interface_usage.ipynb | 2 +- python/examples/pylammps/interface_usage_bonds.ipynb | 2 +- python/examples/pylammps/simple.ipynb | 4 ++-- python/lammps/constants.py | 2 +- python/lammps/core.py | 2 +- python/lammps/data.py | 2 +- python/lammps/formats.py | 2 +- python/lammps/mliap/loader.py | 2 +- python/lammps/mliap/pytorch.py | 2 +- python/lammps/numpy_wrapper.py | 2 +- python/lammps/pylammps.py | 2 +- tools/binary2txt.cpp | 2 +- tools/eff/restart2data-pEFF.cpp | 2 +- tools/magic | 6 +++--- tools/mesont/dump2vtk.cpp | 2 +- unittest/c-library/test_main.cpp | 2 +- unittest/c-library/test_main.h | 2 +- unittest/commands/test_groups.cpp | 2 +- unittest/commands/test_kim_commands.cpp | 2 +- unittest/commands/test_lattice_region.cpp | 2 +- unittest/commands/test_reset_ids.cpp | 2 +- unittest/commands/test_simple_commands.cpp | 2 +- unittest/commands/test_variables.cpp | 2 +- unittest/force-styles/error_stats.cpp | 2 +- unittest/force-styles/error_stats.h | 2 +- unittest/force-styles/test_angle_style.cpp | 2 +- unittest/force-styles/test_bond_style.cpp | 2 +- unittest/force-styles/test_config.h | 2 +- unittest/force-styles/test_config_reader.cpp | 2 +- unittest/force-styles/test_config_reader.h | 2 +- unittest/force-styles/test_dihedral_style.cpp | 2 +- unittest/force-styles/test_fix_timestep.cpp | 2 +- unittest/force-styles/test_improper_style.cpp | 2 +- unittest/force-styles/test_main.cpp | 2 +- unittest/force-styles/test_main.h | 2 +- unittest/force-styles/test_pair_style.cpp | 2 +- unittest/force-styles/yaml_reader.h | 2 +- unittest/force-styles/yaml_writer.cpp | 2 +- unittest/force-styles/yaml_writer.h | 2 +- unittest/formats/compressed_dump_test.h | 2 +- unittest/formats/compressed_dump_test_main.cpp | 2 +- unittest/formats/test_atom_styles.cpp | 2 +- unittest/formats/test_dump_atom.cpp | 2 +- unittest/formats/test_dump_atom_compressed.cpp | 2 +- unittest/formats/test_dump_cfg.cpp | 2 +- unittest/formats/test_dump_cfg_compressed.cpp | 2 +- unittest/formats/test_dump_custom.cpp | 2 +- unittest/formats/test_dump_custom_compressed.cpp | 2 +- unittest/formats/test_dump_local.cpp | 2 +- unittest/formats/test_dump_local_compressed.cpp | 2 +- unittest/formats/test_dump_xyz_compressed.cpp | 2 +- unittest/formats/test_eim_potential_file_reader.cpp | 2 +- unittest/formats/test_file_operations.cpp | 2 +- unittest/formats/test_image_flags.cpp | 2 +- unittest/formats/test_molecule_file.cpp | 2 +- unittest/formats/test_pair_unit_convert.cpp | 2 +- unittest/formats/test_potential_file_reader.cpp | 2 +- unittest/formats/test_text_file_reader.cpp | 2 +- unittest/python/test_python_package.cpp | 2 +- unittest/testing/core.h | 2 +- unittest/testing/mpitesting.h | 2 +- unittest/testing/systems/melt.h | 2 +- unittest/testing/test_mpi_main.h | 2 +- unittest/testing/utils.h | 2 +- unittest/utils/test_argutils.cpp | 2 +- unittest/utils/test_fmtlib.cpp | 2 +- unittest/utils/test_mempool.cpp | 2 +- unittest/utils/test_tokenizer.cpp | 2 +- unittest/utils/test_utils.cpp | 2 +- 108 files changed, 117 insertions(+), 117 deletions(-) diff --git a/cmake/pkgconfig/liblammps.pc.in b/cmake/pkgconfig/liblammps.pc.in index ca2c6191b7..42c8fddadd 100644 --- a/cmake/pkgconfig/liblammps.pc.in +++ b/cmake/pkgconfig/liblammps.pc.in @@ -24,7 +24,7 @@ includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@ Name: liblammps@LAMMPS_MACHINE@ Description: Large-scale Atomic/Molecular Massively Parallel Simulator Library -URL: http://lammps.sandia.gov +URL: https://www.lammps.org Version: @PROJECT_VERSION@ Requires: Libs: -L${libdir} -llammps@LAMMPS_MACHINE@ diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp index 6f2f951a39..8b6a257755 100644 --- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp @@ -1,6 +1,6 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp index 6f2f951a39..8b6a257755 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp @@ -1,6 +1,6 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp index 131dc8696c..5f94363346 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp @@ -1,6 +1,6 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/lammps_mc/mc.cpp b/examples/COUPLE/lammps_mc/mc.cpp index 0ceead08c2..27d356f264 100644 --- a/examples/COUPLE/lammps_mc/mc.cpp +++ b/examples/COUPLE/lammps_mc/mc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov ------------------------------------------------------------------------- */ diff --git a/examples/COUPLE/lammps_mc/mc.h b/examples/COUPLE/lammps_mc/mc.h index e9d88523fc..fd3eff24f8 100644 --- a/examples/COUPLE/lammps_mc/mc.h +++ b/examples/COUPLE/lammps_mc/mc.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov ------------------------------------------------------------------------- */ diff --git a/examples/COUPLE/lammps_mc/random_park.cpp b/examples/COUPLE/lammps_mc/random_park.cpp index f08d3a4894..1c9018dee3 100644 --- a/examples/COUPLE/lammps_mc/random_park.cpp +++ b/examples/COUPLE/lammps_mc/random_park.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/lammps_mc/random_park.h b/examples/COUPLE/lammps_mc/random_park.h index 0dc2081768..c4dfa40ee4 100644 --- a/examples/COUPLE/lammps_mc/random_park.h +++ b/examples/COUPLE/lammps_mc/random_park.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/lammps_nwchem/nwchem_wrap.py b/examples/COUPLE/lammps_nwchem/nwchem_wrap.py index 6fddc35da8..28b7239f8f 100644 --- a/examples/COUPLE/lammps_nwchem/nwchem_wrap.py +++ b/examples/COUPLE/lammps_nwchem/nwchem_wrap.py @@ -2,7 +2,7 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories +# https://www.lammps.org/ Sandia National Laboratories # Steve Plimpton, sjplimp@sandia.gov # ---------------------------------------------------------------------- diff --git a/examples/COUPLE/lammps_vasp/vasp_wrap.py b/examples/COUPLE/lammps_vasp/vasp_wrap.py index 1e2c52aa46..bef8e899b9 100644 --- a/examples/COUPLE/lammps_vasp/vasp_wrap.py +++ b/examples/COUPLE/lammps_vasp/vasp_wrap.py @@ -2,7 +2,7 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories +# https://www.lammps.org/ Sandia National Laboratories # Steve Plimpton, sjplimp@sandia.gov # ---------------------------------------------------------------------- diff --git a/examples/COUPLE/multiple/multiple.cpp b/examples/COUPLE/multiple/multiple.cpp index e61f17031f..5e875bf879 100644 --- a/examples/COUPLE/multiple/multiple.cpp +++ b/examples/COUPLE/multiple/multiple.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index a66d87dfcc..474b0a86c2 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index 83d0dfa557..c70316d8e6 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/simple/simple.cpp b/examples/COUPLE/simple/simple.cpp index f5ce7d91f3..c05266975e 100644 --- a/examples/COUPLE/simple/simple.cpp +++ b/examples/COUPLE/simple/simple.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py b/examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py index 131f51e9b4..2cd6f46aec 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py @@ -2,7 +2,7 @@ """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/USER/cgdna/util/generate.py b/examples/USER/cgdna/util/generate.py index e175455970..d2ba3ba980 100644 --- a/examples/USER/cgdna/util/generate.py +++ b/examples/USER/cgdna/util/generate.py @@ -2,7 +2,7 @@ """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/USER/diffraction/Output/log.cite b/examples/USER/diffraction/Output/log.cite index 6a807fe927..51017908a0 100644 --- a/examples/USER/diffraction/Output/log.cite +++ b/examples/USER/diffraction/Output/log.cite @@ -1,5 +1,5 @@ This LAMMPS simulation made specific use of work described in the -following references. See http://lammps.sandia.gov/cite.html +following references. See https://www.lammps.org/cite.html for details. compute_xrd command: diff --git a/examples/kim/in.kim-pm-property b/examples/kim/in.kim-pm-property index d69879c728..8beae19b68 100644 --- a/examples/kim/in.kim-pm-property +++ b/examples/kim/in.kim-pm-property @@ -11,18 +11,18 @@ # argon. The material properties computed in LAMMPS are represented as a # standard KIM property instance format. (See # `https://openkim.org/doc/schema/properties-framework/` and -# `https://lammps.sandia.gov/doc/kim_commands.html` for further details). +# `https://docs.lammps.org/kim_commands.html` for further details). # Then the created property instance is written to a file named `results.edn` # using the `kim property dump` command. # # Requirement: # # This example requires LAMMPS built with the Python 3.6 or later package -# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for +# installed. See the `https://docs.lammps.org/python.html` doc page for # more info on building LAMMPS with the version of Python on your system. # After successfully building LAMMPS with Python, you need to install the # kim-property Python package, See the -# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for +# `https://docs.lammps.org/Build_extras.html#kim` doc page for # further details. # # This example requires that the KIM Portable Model (PM) diff --git a/examples/kim/in.kim-query b/examples/kim/in.kim-query index a0d1379372..483641bd8b 100644 --- a/examples/kim/in.kim-query +++ b/examples/kim/in.kim-query @@ -6,7 +6,7 @@ # the KIM package, is the KIM API library that must be downloaded from the # OpenKIM website and installed before LAMMPS is compiled. The 'kim query' # command requires the libcurl library to be installed. See the -# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for further +# `https://docs.lammps.org/Build_extras.html#kim` doc page for further # details # # This example requires that the KIM Models diff --git a/examples/kim/log.10Feb21.in.kim-pm-property.clang.1 b/examples/kim/log.10Feb21.in.kim-pm-property.clang.1 index 6cd2f12ac1..94076af1ac 100644 --- a/examples/kim/log.10Feb21.in.kim-pm-property.clang.1 +++ b/examples/kim/log.10Feb21.in.kim-pm-property.clang.1 @@ -12,18 +12,18 @@ LAMMPS (10 Feb 2021) # argon. The material properties computed in LAMMPS are represented as a # standard KIM property instance format. (See # `https://openkim.org/doc/schema/properties-framework/` and -# `https://lammps.sandia.gov/doc/kim_commands.html` for further details). +# `https://docs.lammps.org/kim_commands.html` for further details). # Then the created property instance is written to a file named `results.edn` # using the `kim property dump` command. # # Requirement: # # This example requires LAMMPS built with the Python 3.6 or later package -# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for +# installed. See the `https://docs.lammps.org/python.html` doc page for # more info on building LAMMPS with the version of Python on your system. # After successfully building LAMMPS with Python, you need to install the # kim-property Python package, See the -# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for +# `https://docs.lammps.org/Build_extras.html#kim` doc page for # further details. # # This example requires that the KIM Portable Model (PM) diff --git a/examples/kim/log.10Feb21.in.kim-pm-property.clang.4 b/examples/kim/log.10Feb21.in.kim-pm-property.clang.4 index 0270896de1..9c88cb87c9 100644 --- a/examples/kim/log.10Feb21.in.kim-pm-property.clang.4 +++ b/examples/kim/log.10Feb21.in.kim-pm-property.clang.4 @@ -12,18 +12,18 @@ LAMMPS (10 Feb 2021) # argon. The material properties computed in LAMMPS are represented as a # standard KIM property instance format. (See # `https://openkim.org/doc/schema/properties-framework/` and -# `https://lammps.sandia.gov/doc/kim_commands.html` for further details). +# `https://docs.lammps.org/kim_commands.html` for further details). # Then the created property instance is written to a file named `results.edn` # using the `kim property dump` command. # # Requirement: # # This example requires LAMMPS built with the Python 3.6 or later package -# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for +# installed. See the `https://docs.lammps.org/python.html` doc page for # more info on building LAMMPS with the version of Python on your system. # After successfully building LAMMPS with Python, you need to install the # kim-property Python package, See the -# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for +# `https://docs.lammps.org/Build_extras.html#kim` doc page for # further details. # # This example requires that the KIM Portable Model (PM) diff --git a/examples/kim/log.10Feb21.in.kim-query.clang.1 b/examples/kim/log.10Feb21.in.kim-query.clang.1 index 42f216dfc0..4aac964710 100644 --- a/examples/kim/log.10Feb21.in.kim-query.clang.1 +++ b/examples/kim/log.10Feb21.in.kim-query.clang.1 @@ -7,7 +7,7 @@ LAMMPS (10 Feb 2021) # the KIM package, is the KIM API library that must be downloaded from the # OpenKIM website and installed before LAMMPS is compiled. The 'kim query' # command requires the libcurl library to be installed. See the -# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for further +# `https://docs.lammps.org/Build_extras.html#kim` doc page for further # details # # This example requires that the KIM Models diff --git a/examples/plugins/angle_zero2.cpp b/examples/plugins/angle_zero2.cpp index 7001c59ec5..bc2f6869dc 100644 --- a/examples/plugins/angle_zero2.cpp +++ b/examples/plugins/angle_zero2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/angle_zero2.h b/examples/plugins/angle_zero2.h index e4d0c3f9e1..4c9e6e9b24 100644 --- a/examples/plugins/angle_zero2.h +++ b/examples/plugins/angle_zero2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/bond_zero2.cpp b/examples/plugins/bond_zero2.cpp index 5dcacea6d7..768f176c63 100644 --- a/examples/plugins/bond_zero2.cpp +++ b/examples/plugins/bond_zero2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/bond_zero2.h b/examples/plugins/bond_zero2.h index a3649ff9f1..247d3e2f63 100644 --- a/examples/plugins/bond_zero2.h +++ b/examples/plugins/bond_zero2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/dihedral_zero2.cpp b/examples/plugins/dihedral_zero2.cpp index cf07de820c..a597d7a48e 100644 --- a/examples/plugins/dihedral_zero2.cpp +++ b/examples/plugins/dihedral_zero2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/dihedral_zero2.h b/examples/plugins/dihedral_zero2.h index dcd94bd30f..c343849f7d 100644 --- a/examples/plugins/dihedral_zero2.h +++ b/examples/plugins/dihedral_zero2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/fix_nve2.cpp b/examples/plugins/fix_nve2.cpp index bf30219bf2..498cb40d21 100644 --- a/examples/plugins/fix_nve2.cpp +++ b/examples/plugins/fix_nve2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/fix_nve2.h b/examples/plugins/fix_nve2.h index a54949cb5f..423946f8c0 100644 --- a/examples/plugins/fix_nve2.h +++ b/examples/plugins/fix_nve2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/improper_zero2.cpp b/examples/plugins/improper_zero2.cpp index 30ee8a8d7d..9b0335df8b 100644 --- a/examples/plugins/improper_zero2.cpp +++ b/examples/plugins/improper_zero2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/improper_zero2.h b/examples/plugins/improper_zero2.h index 6c61e4fb08..21cbd87c03 100644 --- a/examples/plugins/improper_zero2.h +++ b/examples/plugins/improper_zero2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/pair_morse2.cpp b/examples/plugins/pair_morse2.cpp index ed98dfcf74..738fd53e87 100644 --- a/examples/plugins/pair_morse2.cpp +++ b/examples/plugins/pair_morse2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/pair_morse2.h b/examples/plugins/pair_morse2.h index 472709d574..753743fc4e 100644 --- a/examples/plugins/pair_morse2.h +++ b/examples/plugins/pair_morse2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/pair_morse2_omp.cpp b/examples/plugins/pair_morse2_omp.cpp index 11196c001b..9c81bad970 100644 --- a/examples/plugins/pair_morse2_omp.cpp +++ b/examples/plugins/pair_morse2_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/examples/plugins/pair_morse2_omp.h b/examples/plugins/pair_morse2_omp.h index 47ffd2bda6..6c27f42125 100644 --- a/examples/plugins/pair_morse2_omp.h +++ b/examples/plugins/pair_morse2_omp.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/pair_zero2.cpp b/examples/plugins/pair_zero2.cpp index 2979f62da0..c5197a67a6 100644 --- a/examples/plugins/pair_zero2.cpp +++ b/examples/plugins/pair_zero2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/plugins/pair_zero2.h b/examples/plugins/pair_zero2.h index f1b6530dd9..9f96b7757c 100644 --- a/examples/plugins/pair_zero2.h +++ b/examples/plugins/pair_zero2.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 9e6ca22d5a..21909e1288 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -1,6 +1,6 @@ ! ------------------------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -! http://lammps.sandia.gov, Sandia National Laboratories +! https://www.lammps.org/ Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/python/examples/pylammps/interface_usage.ipynb b/python/examples/pylammps/interface_usage.ipynb index 36cc7c77db..18902caec9 100644 --- a/python/examples/pylammps/interface_usage.ipynb +++ b/python/examples/pylammps/interface_usage.ipynb @@ -13,7 +13,7 @@ "source": [ "## Prerequisites\n", "\n", - "Before running this example, make sure your Python environment can find the LAMMPS shared library (`liblammps.so`) and the LAMMPS Python package is installed. If you followed the [README](README.md) in this folder, this should already be the case. You can also find more information about how to compile LAMMPS and install the LAMMPS Python package in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a dedicated [PyLammps HowTo](https://lammps.sandia.gov/doc/Howto_pylammps.html)." + "Before running this example, make sure your Python environment can find the LAMMPS shared library (`liblammps.so`) and the LAMMPS Python package is installed. If you followed the [README](README.md) in this folder, this should already be the case. You can also find more information about how to compile LAMMPS and install the LAMMPS Python package in the [LAMMPS manual](https://docs.lammps.org/Python_install.html). There is also a dedicated [PyLammps HowTo](https://docs.lammps.org/Howto_pylammps.html)." ] }, { diff --git a/python/examples/pylammps/interface_usage_bonds.ipynb b/python/examples/pylammps/interface_usage_bonds.ipynb index 54df488de9..0203ceb5c4 100644 --- a/python/examples/pylammps/interface_usage_bonds.ipynb +++ b/python/examples/pylammps/interface_usage_bonds.ipynb @@ -13,7 +13,7 @@ "source": [ "## Prerequisites\n", "\n", - "Before running this example, make sure your Python environment can find the LAMMPS shared library (`liblammps.so`) and the LAMMPS Python package is installed. If you followed the [README](README.md) in this folder, this should already be the case. You can also find more information about how to compile LAMMPS and install the LAMMPS Python package in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a dedicated [PyLammps HowTo](https://lammps.sandia.gov/doc/Howto_pylammps.html)." + "Before running this example, make sure your Python environment can find the LAMMPS shared library (`liblammps.so`) and the LAMMPS Python package is installed. If you followed the [README](README.md) in this folder, this should already be the case. You can also find more information about how to compile LAMMPS and install the LAMMPS Python package in the [LAMMPS manual](https://docs.lammps.org/Python_install.html). There is also a dedicated [PyLammps HowTo](https://docs.lammps.org/Howto_pylammps.html)." ] }, { diff --git a/python/examples/pylammps/simple.ipynb b/python/examples/pylammps/simple.ipynb index aecf89d3d9..170a33ebbc 100644 --- a/python/examples/pylammps/simple.ipynb +++ b/python/examples/pylammps/simple.ipynb @@ -20,7 +20,7 @@ "source": [ "## Prerequisites\n", "\n", - "Before Running this example, make sure your Python environment can find the LAMMPS shared library (`liblammps.so`) and the LAMMPS Python package is installed. If you followed the [README](README.md) in this folder, this should already be the case. You can also find more information about how to compile LAMMPS and install the LAMMPS Python package in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a dedicated [PyLammps HowTo](https://lammps.sandia.gov/doc/Howto_pylammps.html)." + "Before Running this example, make sure your Python environment can find the LAMMPS shared library (`liblammps.so`) and the LAMMPS Python package is installed. If you followed the [README](README.md) in this folder, this should already be the case. You can also find more information about how to compile LAMMPS and install the LAMMPS Python package in the [LAMMPS manual](https://docs.lammps.org/Python_install.html). There is also a dedicated [PyLammps HowTo](https://docs.lammps.org/Howto_pylammps.html)." ] }, { @@ -111,7 +111,7 @@ "source": [ "## Visualizing the initial state\n", "\n", - "`IPyLammps` allows you to visualize the current simulation state with the [image](https://lammps.sandia.gov/doc/Python_module.html#lammps.IPyLammps.image) command. Here we use it to create an image of the initial state of the system." + "`IPyLammps` allows you to visualize the current simulation state with the [image](https://docs.lammps.org/Python_module.html#lammps.IPyLammps.image) command. Here we use it to create an image of the initial state of the system." ] }, { diff --git a/python/lammps/constants.py b/python/lammps/constants.py index e5504691fe..f21bb69732 100644 --- a/python/lammps/constants.py +++ b/python/lammps/constants.py @@ -1,6 +1,6 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories +# https://www.lammps.org/ Sandia National Laboratories # Steve Plimpton, sjplimp@sandia.gov # # Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/python/lammps/core.py b/python/lammps/core.py index 1e8f739943..800a1eab29 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -1,6 +1,6 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories +# https://www.lammps.org/ Sandia National Laboratories # Steve Plimpton, sjplimp@sandia.gov # # Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/python/lammps/data.py b/python/lammps/data.py index 426da47ab2..731a8c514a 100644 --- a/python/lammps/data.py +++ b/python/lammps/data.py @@ -1,6 +1,6 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories +# https://www.lammps.org/ Sandia National Laboratories # Steve Plimpton, sjplimp@sandia.gov # # Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/python/lammps/formats.py b/python/lammps/formats.py index b5dc5d307c..641e17be3e 100644 --- a/python/lammps/formats.py +++ b/python/lammps/formats.py @@ -1,6 +1,6 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories +# https://www.lammps.org/ Sandia National Laboratories # Steve Plimpton, sjplimp@sandia.gov # # Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/python/lammps/mliap/loader.py b/python/lammps/mliap/loader.py index b875d8d834..8588c2b4bf 100644 --- a/python/lammps/mliap/loader.py +++ b/python/lammps/mliap/loader.py @@ -1,6 +1,6 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories +# https://www.lammps.org/ Sandia National Laboratories # Steve Plimpton, sjplimp@sandia.gov # # Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py index aa2cf1c97c..7ec6c2552a 100644 --- a/python/lammps/mliap/pytorch.py +++ b/python/lammps/mliap/pytorch.py @@ -1,6 +1,6 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories +# https://www.lammps.org/ Sandia National Laboratories # Steve Plimpton, sjplimp@sandia.gov # # Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index 4aca11cdc7..399affa51a 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -1,6 +1,6 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories +# https://www.lammps.org/ Sandia National Laboratories # Steve Plimpton, sjplimp@sandia.gov # # Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index dae2efcbe7..f9bdd1720a 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -1,6 +1,6 @@ # ---------------------------------------------------------------------- # LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -# http://lammps.sandia.gov, Sandia National Laboratories +# https://www.lammps.org/ Sandia National Laboratories # Steve Plimpton, sjplimp@sandia.gov # # Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/tools/binary2txt.cpp b/tools/binary2txt.cpp index 1423fc6c24..58e2e36db0 100644 --- a/tools/binary2txt.cpp +++ b/tools/binary2txt.cpp @@ -1,6 +1,6 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/tools/eff/restart2data-pEFF.cpp b/tools/eff/restart2data-pEFF.cpp index fb0b851838..db827b52a6 100644 --- a/tools/eff/restart2data-pEFF.cpp +++ b/tools/eff/restart2data-pEFF.cpp @@ -1,6 +1,6 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/ + https://www.lammps.org/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/tools/magic b/tools/magic index ae20fa1c39..43e8affbd3 100644 --- a/tools/magic +++ b/tools/magic @@ -3,7 +3,7 @@ # your LAMMPS files and print some useful information. # Last change: 2021-03-15 by akohlmey@gmail.com -# Binary restart file for the LAMMPS MD code, https://lammps.sandia.gov +# Binary restart file for the LAMMPS MD code, https://www.lammps.org # written on a little endian machine 0 string LammpS\ RestartT LAMMPS binary restart file @@ -23,7 +23,7 @@ >>>>>&5 bequad x Timestep %lld, >>>>>>0x10 lelong 0x1000 Big Endian -# Atom style binary dump file for the LAMMPS MD code, https://lammps.sandia.gov +# Atom style binary dump file for the LAMMPS MD code, https://www.lammps.org # written on a little endian machine 0 lequad -8 @@ -39,7 +39,7 @@ >>>0x10 lelong 0x1000 Big Endian, >>>>0x18 bequad x First time step: %lld -# Atom style binary dump file for the LAMMPS MD code, https://lammps.sandia.gov +# Atom style binary dump file for the LAMMPS MD code, https://www.lammps.org # written on a little endian machine 0 lequad -10 >0x08 string DUMPCUSTOM LAMMPS custom style binary dump diff --git a/tools/mesont/dump2vtk.cpp b/tools/mesont/dump2vtk.cpp index 854d4bd3bb..e2b16178b8 100644 --- a/tools/mesont/dump2vtk.cpp +++ b/tools/mesont/dump2vtk.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/c-library/test_main.cpp b/unittest/c-library/test_main.cpp index c25b7ed266..7e262cfe10 100644 --- a/unittest/c-library/test_main.cpp +++ b/unittest/c-library/test_main.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/c-library/test_main.h b/unittest/c-library/test_main.h index ac9bc0d26a..567b913d27 100644 --- a/unittest/c-library/test_main.h +++ b/unittest/c-library/test_main.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp index 7feddcc685..51bbf63228 100644 --- a/unittest/commands/test_groups.cpp +++ b/unittest/commands/test_groups.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 83e1e5b2d2..526fd8163f 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp index ae38f3a7f5..a4b76f02ef 100644 --- a/unittest/commands/test_lattice_region.cpp +++ b/unittest/commands/test_lattice_region.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp index 694fc9ac77..61da99b876 100644 --- a/unittest/commands/test_reset_ids.cpp +++ b/unittest/commands/test_reset_ids.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index ac8317b3da..deb379ee41 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp index 663a2a78a1..574fe42ad8 100644 --- a/unittest/commands/test_variables.cpp +++ b/unittest/commands/test_variables.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/error_stats.cpp b/unittest/force-styles/error_stats.cpp index 9b13bf0870..af8eba5a66 100644 --- a/unittest/force-styles/error_stats.cpp +++ b/unittest/force-styles/error_stats.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/error_stats.h b/unittest/force-styles/error_stats.h index b9c44e4027..14038e23f6 100644 --- a/unittest/force-styles/error_stats.h +++ b/unittest/force-styles/error_stats.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index f42594c7aa..8f858a3a04 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 229f7d72fd..2b5e11de20 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h index 0417b306cb..bf4f867f3b 100644 --- a/unittest/force-styles/test_config.h +++ b/unittest/force-styles/test_config.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp index 977e04d435..41621ff3aa 100644 --- a/unittest/force-styles/test_config_reader.cpp +++ b/unittest/force-styles/test_config_reader.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h index f82a2b7a15..bf69f149fe 100644 --- a/unittest/force-styles/test_config_reader.h +++ b/unittest/force-styles/test_config_reader.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index 2e7bb03dd6..718bcb5332 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index 6ba3f7f6d7..645c41b2ae 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index 070acf5ef3..52fc0f0b92 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp index e26eb6a8fb..c7a64682cf 100644 --- a/unittest/force-styles/test_main.cpp +++ b/unittest/force-styles/test_main.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h index 0f30467f6b..f8971c64bf 100644 --- a/unittest/force-styles/test_main.h +++ b/unittest/force-styles/test_main.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index d40c7dc124..b8513237c5 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/yaml_reader.h b/unittest/force-styles/yaml_reader.h index fc286838ca..c31ee4ee9d 100644 --- a/unittest/force-styles/yaml_reader.h +++ b/unittest/force-styles/yaml_reader.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/yaml_writer.cpp b/unittest/force-styles/yaml_writer.cpp index d299b7a879..efbb9b7654 100644 --- a/unittest/force-styles/yaml_writer.cpp +++ b/unittest/force-styles/yaml_writer.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/force-styles/yaml_writer.h b/unittest/force-styles/yaml_writer.h index 6cae7c2b24..31df8eb60d 100644 --- a/unittest/force-styles/yaml_writer.h +++ b/unittest/force-styles/yaml_writer.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h index 6bc26e123d..a8293a9279 100644 --- a/unittest/formats/compressed_dump_test.h +++ b/unittest/formats/compressed_dump_test.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/compressed_dump_test_main.cpp b/unittest/formats/compressed_dump_test_main.cpp index e1334f1b9b..3c45ac45c7 100644 --- a/unittest/formats/compressed_dump_test_main.cpp +++ b/unittest/formats/compressed_dump_test_main.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index 980afc3182..d416074b81 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp index 669f4d38bd..b11dd4e800 100644 --- a/unittest/formats/test_dump_atom.cpp +++ b/unittest/formats/test_dump_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp index aeb747004e..86297ac84c 100644 --- a/unittest/formats/test_dump_atom_compressed.cpp +++ b/unittest/formats/test_dump_atom_compressed.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp index 64930c3ac6..0acc8bc732 100644 --- a/unittest/formats/test_dump_cfg.cpp +++ b/unittest/formats/test_dump_cfg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp index 1a00f9520e..99da96c766 100644 --- a/unittest/formats/test_dump_cfg_compressed.cpp +++ b/unittest/formats/test_dump_cfg_compressed.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp index f8a55bb2fb..772acaacb6 100644 --- a/unittest/formats/test_dump_custom.cpp +++ b/unittest/formats/test_dump_custom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_custom_compressed.cpp b/unittest/formats/test_dump_custom_compressed.cpp index cb45c1b837..dabca80a6e 100644 --- a/unittest/formats/test_dump_custom_compressed.cpp +++ b/unittest/formats/test_dump_custom_compressed.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp index b122d71849..b18e3da054 100644 --- a/unittest/formats/test_dump_local.cpp +++ b/unittest/formats/test_dump_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_local_compressed.cpp b/unittest/formats/test_dump_local_compressed.cpp index cd217354af..8636be347a 100644 --- a/unittest/formats/test_dump_local_compressed.cpp +++ b/unittest/formats/test_dump_local_compressed.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp index d9aa8e370d..4cf31571ee 100644 --- a/unittest/formats/test_dump_xyz_compressed.cpp +++ b/unittest/formats/test_dump_xyz_compressed.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_eim_potential_file_reader.cpp b/unittest/formats/test_eim_potential_file_reader.cpp index 26f2795a85..762252c312 100644 --- a/unittest/formats/test_eim_potential_file_reader.cpp +++ b/unittest/formats/test_eim_potential_file_reader.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index 68311964c4..eb30b69cfd 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_image_flags.cpp b/unittest/formats/test_image_flags.cpp index 63d85789e6..59fc6f0f6a 100644 --- a/unittest/formats/test_image_flags.cpp +++ b/unittest/formats/test_image_flags.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index 5712e31a30..90c52681ce 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_pair_unit_convert.cpp b/unittest/formats/test_pair_unit_convert.cpp index bdd66f67a6..597471727e 100644 --- a/unittest/formats/test_pair_unit_convert.cpp +++ b/unittest/formats/test_pair_unit_convert.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp index c25d1d49fe..646ce5dd0e 100644 --- a/unittest/formats/test_potential_file_reader.cpp +++ b/unittest/formats/test_potential_file_reader.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp index 3294881352..7e5f3921f5 100644 --- a/unittest/formats/test_text_file_reader.cpp +++ b/unittest/formats/test_text_file_reader.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/python/test_python_package.cpp b/unittest/python/test_python_package.cpp index c240d23875..735d49ac51 100644 --- a/unittest/python/test_python_package.cpp +++ b/unittest/python/test_python_package.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/testing/core.h b/unittest/testing/core.h index 843d135645..e332d57d8f 100644 --- a/unittest/testing/core.h +++ b/unittest/testing/core.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/testing/mpitesting.h b/unittest/testing/mpitesting.h index d73cf11d44..b7c9479696 100644 --- a/unittest/testing/mpitesting.h +++ b/unittest/testing/mpitesting.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/testing/systems/melt.h b/unittest/testing/systems/melt.h index 5ac92f562b..b61fec9927 100644 --- a/unittest/testing/systems/melt.h +++ b/unittest/testing/systems/melt.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/testing/test_mpi_main.h b/unittest/testing/test_mpi_main.h index 1e89ba3c8c..9e8ac4504a 100644 --- a/unittest/testing/test_mpi_main.h +++ b/unittest/testing/test_mpi_main.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/testing/utils.h b/unittest/testing/utils.h index 730c6fdb44..d4748e4ae8 100644 --- a/unittest/testing/utils.h +++ b/unittest/testing/utils.h @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/utils/test_argutils.cpp b/unittest/utils/test_argutils.cpp index d836fc00c4..7d4653cc13 100644 --- a/unittest/utils/test_argutils.cpp +++ b/unittest/utils/test_argutils.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/utils/test_fmtlib.cpp b/unittest/utils/test_fmtlib.cpp index cf6c059df5..fb4e58e6da 100644 --- a/unittest/utils/test_fmtlib.cpp +++ b/unittest/utils/test_fmtlib.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/utils/test_mempool.cpp b/unittest/utils/test_mempool.cpp index 5ee809c422..5c545023b0 100644 --- a/unittest/utils/test_mempool.cpp +++ b/unittest/utils/test_mempool.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp index 275a86a05f..c62a947d5c 100644 --- a/unittest/utils/test_tokenizer.cpp +++ b/unittest/utils/test_tokenizer.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index 0c6e38e342..4ce4733a6a 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories + https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract